Gaussian 16 GINC-DEPAZ11 ALCAMI Optimization triafamone CONF8 water EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 104 104 680 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H13F3N4O5S)] C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 393.2338095999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2722,1.7072,.5074;3.2958,.7853,-1.5197;1.0997,4.0282,1.1828;2.6814,2.5816,.7774;.4207,1.1812,1.8502;-.9825,2.2592,.0372;.0062,-2.0791,2.403;-4.0735,.2469,.5751;-2.153,-2.2198,-2.6565;.7485,.5496,-.5564;-1.0324,-1.9033,-.7648;-2.0327,-.6881,.9896;-3.1718,-.9569,-1.0549;1.7643,-.3586,-.1734;1.5096,-1.4111,.7099;3.0473,-.226,-.6847;.3998,.7167,-1.9748;1.5041,3.0587,.3488;2.5406,-2.265,1.088;.164,-1.63,1.2936;4.066,-1.0948,-.3558;3.8054,-2.1164,.5438;-1.0465,-1.3689,.4336;-3.0586,-.4801,.1784;-2.1465,-1.6733,-1.4655;-4.036,.8421,1.8754;-3.295,-2.0406,-3.496;.8773,1.5846,-2.4274;-.6772,.8019,-2.0898;.7235,-.1746,-2.5042;1.5758,3.4272,-.6756;2.3452,-3.0693,1.7837;5.0504,-.9597,-.7841;4.5966,-2.799,.82;-3.1886,1.5183,1.9768;-3.9985,.0867,2.6584;-4.9603,1.4055,1.9629;-4.1927,-2.456,-3.0403;-3.0714,-2.5823,-4.4102;-3.4558,-.9889,-3.7285; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479581/Gau-486071.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479581/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triafamone CONF8 water 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 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4498 1.4492 1.6428 1.8355 1.3348 1.3413 1.3407 1.2072 1.3099 1.4305 1.3104 1.4286 1.4155 1.4702 1.3123 1.3361 1.321 1.3243 1.3271 1.3165 1.3975 1.3874 1.391 1.483 1.3787 1.089 1.0865 1.086 1.091 1.3849 1.0813 1.5077 1.3859 1.082 1.0809 1.0888 1.0887 1.0859 1.0891 1.0859 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.832 108.3287 106.1689 108.0143 105.8165 105.5628 119.0724 119.0642 119.0112 118.4213 120.2786 113.5686 113.666 114.7621 121.5647 120.1694 118.2633 119.9334 121.6939 118.3533 118.3695 119.2804 122.3495 112.7992 110.2478 107.836 109.1602 108.7109 107.954 106.0286 107.4422 111.958 108.8567 111.0682 111.2638 120.2779 119.8397 119.8482 122.3578 118.9293 118.581 118.7103 119.9435 121.336 120.3937 120.0209 119.5854 127.0339 116.2145 116.6511 120.1203 114.5015 125.3782 114.1451 120.4289 125.4214 111.3112 111.4681 105.474 109.7011 109.4304 109.3505 111.4134 105.5173 111.3836 109.3707 109.6368 109.4179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 34 -31.2881 165.834 -165.0758 32.0463 82.0889 -80.7891 -67.0677 49.2115 171.6605 63.6926 179.9718 -57.5792 178.0579 -65.6629 56.7861 1.8974 -178.2034 60.0403 -62.7968 178.6281 179.983 -0.7527 -61.0054 -179.6017 61.7614 75.5953 -104.994 -121.8517 57.5589 64.4421 -57.8701 -175.5049 -98.2121 139.4757 21.8409 1.8487 178.057 -178.9837 1.7947 -4.5052 179.3009 -176.1199 3.9926 179.1209 -0.986 178.6531 -2.1707 -178.483 -0.1122 2.0955 -179.5337 1.1286 -179.1496 -179.4415 0.2803 -3.0929 179.0383 178.4823 0.6134 -147.133 37.0894 31.2627 -144.5149 178.0628 -0.794 -1.6566 179.4866 1.6995 -178.3228 179.5682 -0.4541 -127.2706 49.3432 48.6543 -134.7318 0.6532 -179.3246 179.4934 -0.4844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 707 A 680 A 1090 707 3060.5392612988 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 680 RedAO= T EigKep= 1.16D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.45D-07 NBFU= 678 Berny optimization. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00332 0.00646 0.01132 0.01288 0.01347 0.01609 0.01694 0.01986 0.02114 0.02249 0.02266 0.02284 0.02318 0.02327 0.02513 0.02619 0.02712 0.02747 0.02808 0.02857 0.02887 0.03411 0.03630 0.04655 0.04979 0.05386 0.06160 0.07252 0.07889 0.08376 0.08841 0.09309 0.10226 0.10231 0.10802 0.10818 0.13422 0.14404 0.15814 0.15981 0.15992 0.16000 0.16001 0.16001 0.16005 0.16017 0.16022 0.16045 0.16111 0.16229 0.18528 0.20840 0.22131 0.22673 0.23173 0.23556 0.23796 0.24151 0.24382 0.24873 0.24937 0.24981 0.24990 0.24994 0.25005 0.25055 0.25254 0.25647 0.25835 0.27296 0.28107 0.29433 0.31963 0.33855 0.34407 0.34729 0.34925 0.34948 0.34956 0.34978 0.35058 0.35250 0.35286 0.35290 0.35365 0.35751 0.35849 0.35898 0.39362 0.40750 0.41081 0.41756 0.43491 0.44378 0.46468 0.48000 0.48791 0.49337 0.54300 0.55418 0.56159 0.56923 0.57403 0.60462 0.60858 0.62555 0.63722 0.64525 0.65844 0.80849 0.91237 0.96325 1.01154 -2.56289489e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.76143 2.76063 3.14852 3.55774 2.55811 2.55554 2.55297 2.30127 2.50555 2.74306 2.50660 2.74007 2.70256 2.80798 2.49989 2.54660 2.51968 2.52164 2.53081 2.50583 2.65638 2.63022 2.64260 2.81217 2.61416 2.06087 2.05562 2.05535 2.06076 2.62854 2.04551 2.87065 2.63330 2.04630 2.04613 2.05893 2.05924 2.05478 2.05967 2.05477 2.05988 2.11805 1.88925 1.86881 1.87996 1.84528 1.84501 2.07170 2.07446 2.06690 2.04719 2.08604 1.98155 1.98051 1.99696 2.11483 2.10608 2.06221 2.09130 2.12416 2.06767 2.06201 2.08016 2.14092 1.95575 1.90247 1.86513 1.92720 1.91160 1.89999 1.87475 1.88052 1.92715 1.89625 1.93998 1.94282 2.10115 2.07710 2.10448 2.13887 2.07797 2.06458 2.06941 2.08384 2.12978 2.10072 2.09550 2.08696 2.21694 2.02711 2.03855 2.09645 1.99237 2.19436 1.98675 2.10334 2.19301 1.92190 1.92520 1.82650 1.93041 1.92981 1.92763 1.92568 1.82758 1.92373 1.92817 1.92855 1.92793 -0.60324 2.96632 -2.92242 0.64714 1.39429 -1.31933 -1.28869 0.75136 2.87649 0.99233 3.03238 -1.12568 2.98291 -1.26022 0.86490 0.03750 -3.10119 1.03933 -1.09614 3.11365 -3.12462 0.00435 -1.06747 3.14084 1.06721 1.43249 -1.69628 -2.14678 1.00763 1.15401 -0.98449 -3.03517 -1.55475 2.58994 0.53926 0.03415 3.13753 -3.12571 0.02925 -0.08049 3.09954 -3.06607 0.07226 3.11830 -0.02021 3.12049 -0.03530 -3.10135 0.05083 0.02774 -3.10327 0.00416 3.13109 -3.12499 0.00194 -0.03913 3.13444 3.09222 -0.01739 -2.61319 0.59286 0.53885 -2.53829 3.10650 -0.01675 -0.02028 3.13966 0.02056 -3.11884 3.12967 -0.00973 -2.16555 0.94186 0.91389 -2.26189 0.00887 -3.13491 3.13161 -0.01217 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00003 -0.00002 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 0.00001 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00015 -0.00004 0.00012 -0.00007 0.00012 -0.00007 0.00024 0.00025 0.00024 0.00021 0.00022 0.00021 0.00024 0.00026 0.00025 -0.00001 -0.00023 0.00003 0.00003 0.00003 -0.00010 -0.00016 0.00018 0.00018 0.00018 -0.00020 -0.00013 0.00002 0.00009 0.00042 0.00042 0.00046 0.00022 0.00021 0.00026 -0.00007 -0.00006 0.00005 0.00012 -0.00003 -0.00004 -0.00014 0.00010 0.00017 -0.00006 0.00001 -0.00006 -0.00000 0.00003 -0.00007 -0.00004 0.00004 0.00001 0.00011 0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00018 0.00018 0.00021 0.00021 -0.00007 -0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00025 -0.00025 -0.00025 -0.00025 -0.00001 0.00000 -0.00004 -0.00003 2.76145 2.76064 3.14840 3.55768 2.55811 2.55555 2.55296 2.30125 2.50555 2.74307 2.50660 2.74008 2.70258 2.80800 2.49989 2.54659 2.51969 2.52165 2.53081 2.50583 2.65638 2.63023 2.64259 2.81221 2.61416 2.06086 2.05562 2.05535 2.06077 2.62854 2.04552 2.87066 2.63330 2.04630 2.04613 2.05893 2.05924 2.05478 2.05967 2.05477 2.05988 2.11806 1.88924 1.86877 1.87998 1.84525 1.84506 2.07169 2.07444 2.06691 2.04728 2.08602 1.98155 1.98050 1.99695 2.11486 2.10605 2.06220 2.09130 2.12419 2.06765 2.06202 2.08015 2.14092 1.95571 1.90247 1.86512 1.92722 1.91166 1.89996 1.87470 1.88056 1.92717 1.89626 1.93999 1.94278 2.10117 2.07707 2.10450 2.13886 2.07802 2.06454 2.06941 2.08386 2.12976 2.10071 2.09552 2.08695 2.21694 2.02709 2.03857 2.09645 1.99237 2.19436 1.98676 2.10333 2.19302 1.92189 1.92519 1.82649 1.93042 1.92982 1.92764 1.92567 1.82756 1.92371 1.92818 1.92857 1.92794 -0.60310 2.96628 -2.92231 0.64707 1.39441 -1.31940 -1.28845 0.75161 2.87673 0.99253 3.03260 -1.12547 2.98316 -1.25996 0.86516 0.03749 -3.10142 1.03936 -1.09611 3.11367 -3.12472 0.00419 -1.06728 3.14101 1.06740 1.43229 -1.69641 -2.14676 1.00772 1.15443 -0.98407 -3.03471 -1.55453 2.59016 0.53952 0.03409 3.13746 -3.12566 0.02937 -0.08052 3.09951 -3.06621 0.07237 3.11846 -0.02027 3.12050 -0.03536 -3.10135 0.05086 0.02767 -3.10331 0.00420 3.13110 -3.12488 0.00201 -0.03911 3.13446 3.09221 -0.01740 -2.61301 0.59304 0.53906 -2.53808 3.10643 -0.01679 -0.02032 3.13965 0.02058 -3.11883 3.12969 -0.00972 -2.16580 0.94161 0.91364 -2.26213 0.00885 -3.13491 3.13156 -0.01220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001144 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.271096e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4613 1.4609 1.6661 1.8827 1.3537 1.3523 1.351 1.2178 1.3259 1.4516 1.3264 1.45 1.4301 1.4859 1.3229 1.3476 1.3334 1.3344 1.3392 1.326 1.4057 1.3919 1.3984 1.4881 1.3834 1.0906 1.0878 1.0876 1.0905 1.391 1.0824 1.5191 1.3935 1.0829 1.0828 1.0895 1.0897 1.0873 1.0899 1.0873 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.3552 108.246 107.0751 107.7136 105.7266 105.7113 118.6995 118.8578 118.4247 117.2955 119.5214 113.5344 113.4751 114.4171 121.171 120.6693 118.1558 119.8228 121.7057 118.4689 118.1445 119.1845 122.6657 112.056 109.0035 106.8641 110.4204 109.5266 108.8613 107.4151 107.7456 110.4176 108.6472 111.1529 111.3154 120.3871 119.0093 120.578 122.5485 119.0587 118.2917 118.5684 119.3953 122.0276 120.3626 120.0633 119.5741 127.0213 116.1447 116.8004 120.1177 114.1546 125.7274 113.8327 120.5125 125.6504 110.117 110.3056 104.6507 110.6043 110.57 110.4451 110.3331 104.7124 110.2213 110.4758 110.498 110.4624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 -34.5633 169.9576 -167.4426 37.0784 79.8871 -75.592 -73.8364 43.05 164.8106 56.856 173.7424 -64.497 170.9083 -72.2053 49.5553 2.1486 -177.6852 59.5494 -62.8043 178.3988 -179.0277 0.2495 -61.1614 179.9567 61.1468 82.0757 -97.1898 -123.0016 57.7328 66.1198 -56.4069 -173.9024 -89.0804 148.3928 30.8974 1.9568 179.7671 -179.0902 1.6761 -4.6116 177.5907 -175.6728 4.1403 178.6651 -1.1577 178.7909 -2.0228 -177.6941 2.9124 1.5893 -177.8042 0.2384 179.3981 -179.0488 0.1109 -2.2417 179.5903 177.1713 -0.9966 -149.7245 33.9683 30.874 -145.4331 177.9893 -0.9596 -1.162 179.8891 1.1779 -178.6964 179.3169 -0.5574 -124.077 53.9645 52.3621 -129.5965 0.508 -179.6171 179.4278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0554169089 PCM SMD-Coulomb. 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7.808127 1.788685 0.000000 6.327305 7.214502 8.375067 8.455911 7.280453 5.685504 7.163079 4.549929 2.093621 5.430562 3.946936 4.963446 2.700641 6.298136 6.675841 7.147280 4.458528 7.584700 7.806212 6.245160 8.193556 8.486358 4.843617 3.981419 2.708279 5.970182 1.090039 5.123143 3.699560 4.183311 7.245601 8.293923 8.931083 9.418353 6.248814 6.532979 6.393901 1.791142 1.788630 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.949,1.5985,-.0677;3.0005,-.8802,-1.8492;2.6531,3.5227,-.6069;3.5637,1.541,-.3503;1.2274,1.5037,1.3637;-.1229,2.4493,-.5789;-.3239,-1.2936,3.0301;-3.5959,1.8575,.6504;-3.2182,-2.0496,-1.6277;.6971,.0591,-.6532;-1.7651,-1.6351,.0265;-1.9749,.3562,1.3082;-3.4586,-.0523,-.5065;1.4475,-1.017,-.0838;1.0483,-1.6261,1.1186;2.6056,-1.4799,-.7017;.1731,-.066,-2.038;2.5246,2.2083,-.8982;1.8293,-2.6437,1.6754;-.2017,-1.2266,1.8203;3.3692,-2.5093,-.1811;2.9742,-3.089,1.0229;-1.393,-.798,.9809;-2.9802,.6932,.498;-2.8283,-1.2058,-.6814;-3.1232,2.7666,1.6785;-4.3411,-1.6861,-2.4701;.8886,.2896,-2.7803;-.7602,.4875,-2.1149;-.0293,-1.1216,-2.2047;2.4738,2.0472,-1.9755;1.5131,-3.0989,2.6052;4.2603,-2.8285,-.7071;3.5634,-3.8917,1.4482;-2.0812,3.0284,1.497;-3.2394,2.3164,2.664;-3.7594,3.6433,1.5841;-5.2398,-1.5552,-1.8675;-4.4586,-2.5257,-3.151;-4.1169,-.7746,-3.0242; 0.2467611 0.1615577 0.1336590 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= 699 699 699 699 699 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 680 RedAO= T EigKep= 1.34D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 702 702 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 7.16694229e-01 -1.55455831e+00 -3.06179032e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 9 9 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000361736 -0.000128381 -0.003499895 0.002373191 0.011116695 -0.008897407 -0.001596932 0.011426712 0.006976516 0.011075596 -0.002725248 0.002723003 0.000766555 -0.003899384 0.012729446 -0.011950142 0.004836675 -0.003707513 -0.002044724 -0.006862247 0.016064291 -0.011833266 0.005387232 -0.002569618 0.006089884 -0.007508149 -0.008938887 -0.003066060 -0.001614464 -0.001041951 0.008745801 -0.006459021 -0.005132057 -0.000902998 0.004234534 0.010986007 -0.009924115 0.001845050 -0.007474756 0.002497415 -0.003676198 -0.001870123 -0.001388899 -0.000443655 0.003449139 -0.000060177 -0.006406689 0.004401385 -0.002459012 0.001370642 -0.009651597 0.000494686 0.003541650 -0.008389430 0.001333232 -0.004662545 0.002593105 0.003952373 0.002682470 -0.009923424 0.005275502 0.000445682 -0.001750146 0.002874524 -0.003387996 0.001779201 0.004962374 -0.002773956 0.004618197 0.002834551 -0.002163256 -0.000018518 -0.000433440 0.001784046 0.002623699 -0.001262117 0.006216235 0.011030223 -0.009212147 0.000404463 -0.008972328 0.001980150 0.001427660 0.000819222 -0.001693568 0.000043310 0.001584021 0.000999242 -0.001535861 0.000768613 -0.000430190 -0.000796985 -0.000552029 -0.001726311 -0.000074023 0.000748717 0.000169097 0.001196792 -0.000896291 0.001063071 -0.000928493 0.000283987 0.001680781 -0.000048063 -0.001598004 0.000382585 -0.002274338 -0.000427948 -0.001656530 0.000385732 -0.001101587 -0.000069234 -0.000642351 0.002096435 0.001444623 -0.001046278 -0.000852346 0.001076364 0.001711998 0.000990649 0.016064291 0.004963457 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1834.57621514222 -1834.57621596945 -0.000000827230 -1834.57621594793 0.000000021519 -1834.57621598673 -0.000000038793 -1834.57621598729 -0.000000000566 -1834.57621598719 0.000000000096 -1834.57621598745 -0.000000000255 -1834.57621598736 0.000000000094 -1834.57621599 8 1.828873828661e+03 -1.037846676990e+04 3.684344302639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414564777 LenY= 1414064221 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT177574S Mon Sep 9 06:12:09 2024 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 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.697187 -0.136261 -0.082400 -0.051405 -0.056866 -0.082470 -0.242100 -0.170952 -0.116559 0.110477 0.028459 0.152118 -0.188433 -0.831665 0.289550 0.092036 -0.366170 -0.495969 0.385686 0.017218 -0.082126 -0.479669 -1.194130 0.195010 0.366078 -0.232883 -0.220319 0.225992 0.234928 0.227310 0.318981 0.179339 0.188044 0.185944 0.192505 0.187937 0.190903 0.185790 0.190743 0.188141 -0.00000 -89.09854 -24.73318 -24.73267 -24.71407 -19.18669 -19.18643 -19.15825 -19.15727 -19.15181 -14.38932 -14.33674 -14.33607 -14.33521 -10.38671 -10.32890 -10.32803 -10.30063 -10.28518 -10.28455 -10.25496 -10.22302 -10.22202 -10.21865 -10.21280 -10.20348 -10.20044 -10.19988 -8.16083 -6.12343 -6.12338 -6.12161 -1.30603 -1.25386 -1.24702 -1.15954 -1.12506 -1.11161 -1.08519 -1.05164 -1.02568 -0.98370 -0.92843 -0.91563 -0.88884 -0.80245 -0.78507 -0.77051 -0.75699 -0.74695 -0.72600 -0.71754 -0.68093 -0.66148 -0.64410 -0.63124 -0.61246 -0.59907 -0.59555 -0.59481 -0.58720 -0.56523 -0.55077 -0.54298 -0.52996 -0.52319 -0.52127 -0.51677 -0.49725 -0.49649 -0.49119 -0.48559 -0.48395 -0.47765 -0.47236 -0.47061 -0.45132 -0.44904 -0.44689 -0.44453 -0.43841 -0.43266 -0.42940 -0.42418 -0.41955 -0.41098 -0.39941 -0.39436 -0.38646 -0.38410 -0.38167 -0.37200 -0.36969 -0.36743 -0.36597 -0.35130 -0.33830 -0.31539 -0.30829 -0.30518 -0.30219 -0.29539 -0.28711 -0.27883 -0.27129 -0.09874 -0.05958 -0.04193 -0.03401 -0.00477 0.00543 0.00880 0.00924 0.01519 0.01594 0.02521 0.02881 0.02975 0.03471 0.03491 0.04007 0.04529 0.04668 0.04925 0.05833 0.06024 0.06260 0.06468 0.06926 0.07146 0.07594 0.07888 0.08556 0.08743 0.08889 0.09654 0.09823 0.10064 0.10238 0.10714 0.11108 0.11408 0.11616 0.11842 0.12356 0.12724 0.13009 0.13383 0.13690 0.14039 0.14209 0.14661 0.14871 0.14993 0.15346 0.15500 0.15559 0.15958 0.16438 0.16675 0.17247 0.17339 0.17784 0.17929 0.18261 0.18568 0.18793 0.19064 0.19207 0.19671 0.19942 0.20558 0.20881 0.21170 0.21476 0.21650 0.22026 0.22237 0.22532 0.22765 0.22992 0.23494 0.23549 0.23612 0.23973 0.24171 0.24976 0.25353 0.25610 0.25795 0.26152 0.26321 0.26840 0.27073 0.27192 0.27746 0.27880 0.28217 0.28338 0.28502 0.28973 0.29207 0.29617 0.29891 0.30246 0.30373 0.30770 0.30821 0.31003 0.31653 0.31837 0.32156 0.32345 0.32513 0.33268 0.33494 0.33618 0.33859 0.34312 0.34734 0.35236 0.35364 0.35590 0.36299 0.36878 0.36949 0.37430 0.37750 0.38105 0.38202 0.38795 0.39095 0.39330 0.39628 0.40321 0.40603 0.40905 0.41197 0.41765 0.42124 0.42746 0.43266 0.43608 0.43706 0.44445 0.44883 0.45283 0.45700 0.46048 0.46220 0.46649 0.46962 0.47670 0.47826 0.48520 0.48897 0.50267 0.50747 0.51963 0.52169 0.52691 0.53567 0.53753 0.55384 0.55614 0.56071 0.56967 0.57159 0.57605 0.58538 0.58680 0.60206 0.60395 0.60636 0.61239 0.62046 0.62750 0.62990 0.63911 0.64297 0.65272 0.66276 0.66620 0.67300 0.67580 0.68425 0.68857 0.69317 0.70233 0.71101 0.71282 0.71530 0.72533 0.72700 0.73693 0.74030 0.74402 0.75021 0.75641 0.76360 0.76889 0.77749 0.78308 0.78423 0.79393 0.79717 0.81134 0.81603 0.82170 0.82441 0.83219 0.83809 0.84712 0.85353 0.86132 0.87880 0.89333 0.90097 0.90895 0.91010 0.92176 0.92759 0.93512 0.94230 0.94616 0.96001 0.96671 0.96938 0.97619 0.98079 0.98590 0.99570 1.00187 1.01273 1.01700 1.02691 1.03312 1.03993 1.04633 1.05136 1.05264 1.06254 1.07512 1.07638 1.08380 1.09335 1.09671 1.10477 1.10870 1.11329 1.13346 1.14151 1.14907 1.15526 1.17451 1.17925 1.18981 1.19366 1.20548 1.21146 1.22550 1.23315 1.23668 1.24245 1.24720 1.25393 1.26265 1.27851 1.28919 1.30042 1.30165 1.30743 1.31426 1.33016 1.34046 1.34888 1.35367 1.36538 1.36964 1.37278 1.38309 1.38917 1.39869 1.40637 1.41901 1.42690 1.42966 1.44369 1.45018 1.45818 1.46490 1.47083 1.47415 1.49223 1.49484 1.50749 1.50966 1.51554 1.52603 1.53672 1.54275 1.54312 1.55496 1.55958 1.56667 1.57205 1.58480 1.59090 1.59820 1.60720 1.61165 1.61716 1.62600 1.62783 1.64640 1.65166 1.65232 1.67361 1.67535 1.68421 1.69294 1.69883 1.70746 1.72155 1.72714 1.73176 1.73738 1.74061 1.74861 1.75498 1.75729 1.77733 1.78748 1.80101 1.80473 1.81080 1.81494 1.82960 1.84200 1.84879 1.85759 1.86901 1.88006 1.88824 1.89709 1.90435 1.91155 1.92085 1.93020 1.94882 1.95255 1.96884 1.97812 1.98369 1.99791 2.01018 2.02391 2.02959 2.03974 2.04281 2.04775 2.06029 2.07394 2.09488 2.10945 2.11713 2.12395 2.12957 2.13651 2.14181 2.15586 2.18651 2.19264 2.19759 2.21266 2.21310 2.22378 2.23976 2.26519 2.29060 2.31779 2.35083 2.37201 2.39791 2.40102 2.40812 2.42855 2.43506 2.44282 2.45265 2.48416 2.50227 2.50630 2.51932 2.52112 2.53035 2.53998 2.54676 2.55368 2.56638 2.57581 2.59715 2.60695 2.62404 2.64071 2.65885 2.67868 2.69392 2.70496 2.70630 2.71044 2.71726 2.72429 2.73024 2.73789 2.74177 2.74939 2.75187 2.76644 2.77166 2.78170 2.79082 2.79753 2.80436 2.80660 2.81110 2.82242 2.83037 2.83743 2.84106 2.85363 2.85502 2.86328 2.86855 2.87786 2.88738 2.90772 2.92030 2.92845 2.94896 2.96617 2.98097 2.98744 3.00585 3.01870 3.03554 3.04705 3.06048 3.06748 3.07842 3.08523 3.11322 3.12397 3.14947 3.15506 3.17145 3.19020 3.20547 3.23345 3.24178 3.24310 3.28134 3.28981 3.32560 3.35612 3.36080 3.37246 3.40398 3.43445 3.45730 3.48117 3.52037 3.54954 3.57844 3.58644 3.60653 3.63899 3.66043 3.66892 3.70969 3.74254 3.74838 3.77573 3.78338 3.78787 3.79096 3.79357 3.80032 3.80505 3.81458 3.81715 3.82360 3.83150 3.86481 3.96103 3.96346 3.98287 3.98445 3.99227 3.99788 4.01116 4.02034 4.04316 4.06124 4.06668 4.10014 4.10222 4.11251 4.12628 4.13976 4.19555 4.30872 4.43240 4.44239 4.50354 4.51619 4.64928 4.83628 4.84139 4.90180 4.90957 4.94043 4.96199 5.02104 5.02904 5.06703 5.09571 5.10926 5.12240 5.17258 5.19142 5.21656 5.25533 5.30590 5.37852 5.41169 5.72734 5.77030 5.85449 6.31061 6.33514 6.35181 6.36461 6.40809 6.48319 6.52314 6.74673 6.77999 8.23759 17.42493 17.43734 17.54240 23.58162 23.61888 23.81322 23.82036 23.86716 23.91329 23.92048 23.92728 23.94046 23.96723 23.99040 24.03648 24.06506 24.16581 35.53755 35.57088 35.68554 35.69741 49.88006 49.91721 49.92871 49.97534 49.98762 66.74314 66.77580 66.81415 189.36605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.735053 -0.131356 -0.088365 -0.052477 -0.045627 -0.121430 -0.249325 -0.184062 -0.134339 0.084163 0.032640 0.166808 -0.164708 -0.701405 0.319616 0.037552 -0.349025 -0.464649 0.332033 -0.064482 -0.141461 -0.484838 -1.084797 0.149191 0.335795 -0.230593 -0.224580 0.226621 0.229684 0.229385 0.321591 0.182909 0.192566 0.189901 0.195883 0.189995 0.193032 0.188665 0.192912 0.191525 -0.00000 6.72731481e-01 -1.54858017e+00 -3.20520432e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7099 -3.9361 -8.1468 9.2080 -140.4678 -156.3875 -159.2858 -13.5734 -0.2327 1.1470 11.5792 -4.3405 -7.2387 -13.5734 -0.2327 1.1470 15.2934 9.4455 -109.7294 35.1641 -61.9898 -39.6181 -16.4562 22.2821 17.0944 -62.1391 -5450.7500 -3262.1998 -1929.5464 35.0856 73.8397 -208.5353 5.3985 44.9382 68.8211 -1256.8842 -1082.8377 -774.7287 98.7394 -27.4552 46.5217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1834.576216 4.305E-9 7.672E-6 13.8510464,-8.4583101,-5.3927363,-3.5265874,-0.5642634,-0.5891844 C01 [X(C14H13F3N4O5S1)] 1.3737724 -0.0661589 -3.3514736 0.000000646 -0.000009824 -0.000018237 0.000002041 -0.000001422 0.000007622 -0.000003399 -0.000000481 0.000006159 -0.000000673 0.000001706 -0.000000131 0.000002220 -0.000003490 0.000012823 -0.000001956 0.000002442 0.000001679 0.000005664 0.000007030 -0.000022105 -0.000000594 -0.000006530 -0.000003069 0.000006088 0.000006709 -0.000000439 -0.000004507 0.000026170 0.000013435 0.000004383 0.000001933 0.000000449 -0.000005753 -0.000007692 0.000008562 -0.000003873 -0.000002870 -0.000003651 0.000006417 -0.000004000 -0.000003423 0.000011975 0.000002753 -0.000000277 -0.000003277 0.000006574 -0.000003448 0.000006394 0.000006669 -0.000013608 -0.000001310 -0.000009547 0.000010726 -0.000009173 0.000005293 -0.000004995 -0.000015386 -0.000026977 0.000037853 0.000000016 -0.000002731 0.000002917 0.000006000 -0.000001854 0.000000273 -0.000001401 0.000005374 -0.000016987 0.000004985 0.000017832 -0.000009137 -0.000002704 -0.000008659 -0.000001705 -0.000000621 -0.000001976 0.000004228 -0.000004464 0.000001022 -0.000005628 0.000001948 0.000000334 0.000006402 0.000000384 -0.000000918 0.000001339 -0.000003880 -0.000001140 0.000002643 0.000002204 0.000000531 0.000001696 -0.000002808 -0.000001520 0.000000952 0.000001300 -0.000000573 0.000002733 0.000000937 0.000000491 -0.000001084 -0.000002945 -0.000003266 -0.000003295 -0.000002034 -0.000004053 -0.000001370 -0.000001868 -0.000002525 -0.000001768 0.000002093 0.000002735 -0.000002872 0.000003392 0.000003048 -0.000003055 0.000003538 0.000003400 -0.000002205 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3067,1.7602,.5795;3.2153,.8314,-1.4708;1.2309,4.1917,.9417;2.778,2.6446,.7533;.5156,1.2803,1.9438;-.9677,2.3419,.165;-.0181,-2.2565,2.4074;-4.0597,.2866,.5375;-2.1649,-2.2742,-2.695;.6619,.5168,-.4711;-1.0592,-2.0023,-.7654;-2.0483,-.7436,.9923;-3.1749,-.9656,-1.0916;1.7148,-.387,-.125;1.4919,-1.4615,.7535;2.9962,-.2149,-.6403;.3009,.7077,-1.8998;1.6025,3.087,.2557;2.553,-2.2995,1.1106;.1429,-1.7476,1.3128;4.0475,-1.0565,-.3238;3.8178,-2.1044,.5655;-1.0711,-1.4664,.4441;-3.0577,-.4935,.1563;-2.162,-1.7239,-1.4881;-4.0082,.8936,1.8551;-3.2914,-2.0275,-3.574;.8825,1.5036,-2.3663;-.7629,.9235,-1.9706;.503,-.2342,-2.4048;1.6769,3.2936,-.8125;2.368,-3.1189,1.7932;5.0231,-.8744,-.757;4.6306,-2.7693,.8295;-3.122,1.5211,1.9442;-4.0121,.1239,2.6264;-4.9109,1.4966,1.9156;-4.2108,-2.4047,-3.1262;-3.0579,-2.5767,-4.4829;-3.3787,-.9616,-3.7845; Gaussian 16 GINC-DEPAZ11 ALCAMI Optimization triafamone CONF8 water EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3067,1.7602,.5795;3.2153,.8314,-1.4708;1.2309,4.1917,.9417;2.778,2.6446,.7533;.5156,1.2803,1.9438;-.9677,2.3419,.165;-.0181,-2.2565,2.4074;-4.0597,.2866,.5375;-2.1649,-2.2742,-2.695;.6619,.5168,-.4711;-1.0592,-2.0023,-.7654;-2.0483,-.7436,.9923;-3.1749,-.9656,-1.0916;1.7148,-.387,-.125;1.4919,-1.4615,.7535;2.9962,-.2149,-.6403;.3009,.7077,-1.8998;1.6025,3.087,.2557;2.553,-2.2995,1.1106;.1429,-1.7476,1.3128;4.0475,-1.0565,-.3238;3.8178,-2.1044,.5655;-1.0711,-1.4664,.4441;-3.0577,-.4935,.1563;-2.162,-1.7239,-1.4881;-4.0082,.8936,1.8551;-3.2914,-2.0275,-3.574;.8825,1.5036,-2.3663;-.7629,.9235,-1.9706;.503,-.2342,-2.4048;1.6769,3.2936,-.8125;2.368,-3.1189,1.7932;5.0231,-.8744,-.757;4.6306,-2.7693,.8295;-3.122,1.5211,1.9442;-4.0121,.1239,2.6264;-4.9109,1.4966,1.9156;-4.2108,-2.4047,-3.1262;-3.0579,-2.5767,-4.4829;-3.3787,-.9616,-3.7845; Optimization triafamone CONF8 water 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 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4613 1.4609 1.6661 1.8827 1.3537 1.3523 1.351 1.2178 1.3259 1.4516 1.3264 1.45 1.4301 1.4859 1.3229 1.3476 1.3334 1.3344 1.3392 1.326 1.4057 1.3919 1.3984 1.4881 1.3834 1.0906 1.0878 1.0876 1.0905 1.391 1.0824 1.5191 1.3935 1.0829 1.0828 1.0895 1.0897 1.0873 1.0899 1.0873 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.3552 108.246 107.0751 107.7136 105.7266 105.7113 118.6995 118.8578 118.4247 117.2955 119.5214 113.5344 113.4751 114.4171 121.171 120.6693 118.1558 119.8228 121.7057 118.4689 118.1445 119.1845 122.6657 112.056 109.0035 106.8641 110.4204 109.5266 108.8613 107.4151 107.7456 110.4176 108.6472 111.1529 111.3154 120.3871 119.0093 120.578 122.5485 119.0587 118.2917 118.5684 119.3953 122.0276 120.3626 120.0633 119.5741 127.0213 116.1447 116.8004 120.1177 114.1546 125.7274 113.8327 120.5125 125.6504 110.117 110.3056 104.6507 110.6043 110.57 110.4451 110.3331 104.7124 110.2213 110.4758 110.498 110.4624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 34 -34.5633 169.9576 -167.4426 37.0784 79.8871 -75.592 -73.8364 43.05 164.8106 56.856 173.7424 -64.497 170.9083 -72.2053 49.5553 2.1486 -177.6852 59.5494 -62.8043 178.3988 -179.0277 0.2495 -61.1614 179.9567 61.1468 82.0757 -97.1898 -123.0016 57.7328 66.1198 -56.4069 -173.9024 -89.0804 148.3928 30.8974 1.9568 179.7671 -179.0902 1.6761 -4.6116 177.5907 -175.6728 4.1403 178.6651 -1.1577 178.7909 -2.0228 -177.6941 2.9124 1.5893 -177.8042 0.2384 179.3981 -179.0488 0.1109 -2.2417 179.5903 177.1713 -0.9966 -149.7245 33.9683 30.874 -145.4331 177.9893 -0.9596 -1.162 179.8891 1.1779 -178.6964 179.3169 -0.5574 -124.077 53.9645 52.3621 -129.5965 0.508 -179.6171 179.4278 -0.6974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00222 0.00479 0.00492 0.00511 0.00928 0.00979 0.01315 0.01445 0.01487 0.01558 0.01702 0.01781 0.01831 0.01910 0.02213 0.02366 0.02526 0.02790 0.02851 0.03359 0.03529 0.03972 0.04914 0.05747 0.05927 0.06076 0.06214 0.06495 0.07076 0.07542 0.08159 0.08204 0.08291 0.08308 0.08955 0.10115 0.10564 0.11567 0.11971 0.12154 0.12433 0.12506 0.12613 0.14076 0.15082 0.16167 0.16707 0.17561 0.17832 0.17973 0.18244 0.18552 0.18576 0.18653 0.18778 0.18842 0.18908 0.18972 0.19197 0.20093 0.20351 0.20907 0.21441 0.22409 0.22551 0.22751 0.23293 0.23890 0.24855 0.25915 0.27841 0.28595 0.29552 0.30742 0.31077 0.31243 0.32572 0.32898 0.33048 0.33703 0.34157 0.34237 0.34519 0.34619 0.34638 0.34710 0.34810 0.35430 0.35637 0.35676 0.35710 0.36055 0.36313 0.36596 0.37986 0.38692 0.40264 0.42161 0.43083 0.43483 0.44268 0.45734 0.47094 0.50891 0.51374 0.53419 0.55066 0.56828 0.57980 0.58414 0.63041 0.78715 0.84473 Angle between quadratic step and forces= 80.87 degrees. 1 2 0.00047441 0.00000012 0.00000010 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 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 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 2.76143 2.76063 3.14852 3.55774 2.55811 2.55554 2.55297 2.30127 2.50555 2.74306 2.50660 2.74007 2.70256 2.80798 2.49989 2.54660 2.51968 2.52164 2.53081 2.50583 2.65638 2.63022 2.64260 2.81217 2.61416 2.06087 2.05562 2.05535 2.06076 2.62854 2.04551 2.87065 2.63330 2.04630 2.04613 2.05893 2.05924 2.05478 2.05967 2.05477 2.05988 2.11805 1.88925 1.86881 1.87996 1.84528 1.84501 2.07170 2.07446 2.06690 2.04719 2.08604 1.98155 1.98051 1.99696 2.11483 2.10608 2.06221 2.09130 2.12416 2.06767 2.06201 2.08016 2.14092 1.95575 1.90247 1.86513 1.92720 1.91160 1.89999 1.87475 1.88052 1.92715 1.89625 1.93998 1.94282 2.10115 2.07710 2.10448 2.13887 2.07797 2.06458 2.06941 2.08384 2.12978 2.10072 2.09550 2.08696 2.21694 2.02711 2.03855 2.09645 1.99237 2.19436 1.98675 2.10334 2.19301 1.92190 1.92520 1.82650 1.93041 1.92981 1.92763 1.92568 1.82758 1.92373 1.92817 1.92855 1.92793 -0.60324 2.96632 -2.92242 0.64714 1.39429 -1.31933 -1.28869 0.75136 2.87649 0.99233 3.03238 -1.12568 2.98291 -1.26022 0.86490 0.03750 -3.10119 1.03933 -1.09614 3.11365 -3.12462 0.00435 -1.06747 3.14084 1.06721 1.43249 -1.69628 -2.14678 1.00763 1.15401 -0.98449 -3.03517 -1.55475 2.58994 0.53926 0.03415 3.13753 -3.12571 0.02925 -0.08049 3.09954 -3.06607 0.07226 3.11830 -0.02021 3.12049 -0.03530 -3.10135 0.05083 0.02774 -3.10327 0.00416 3.13109 -3.12499 0.00194 -0.03913 3.13444 3.09222 -0.01739 -2.61319 0.59286 0.53885 -2.53829 3.10650 -0.01675 -0.02028 3.13966 0.02056 -3.11884 3.12967 -0.00973 -2.16555 0.94186 0.91389 -2.26189 0.00887 -3.13491 3.13161 -0.01217 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00003 -0.00002 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 0.00001 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00002 0.00000 -0.00011 -0.00009 -0.00002 0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00003 0.00007 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00003 0.00002 -0.00000 -0.00001 0.00004 0.00010 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00005 -0.00005 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00003 0.00005 0.00009 -0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00007 -0.00008 0.00002 -0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00018 -0.00010 0.00015 -0.00013 0.00015 -0.00013 0.00071 0.00073 0.00073 0.00066 0.00068 0.00068 0.00070 0.00072 0.00072 0.00007 -0.00007 0.00009 0.00008 0.00008 -0.00019 -0.00021 0.00029 0.00028 0.00029 -0.00040 -0.00039 -0.00008 -0.00007 0.00063 0.00061 0.00070 0.00033 0.00031 0.00040 -0.00005 -0.00013 0.00008 0.00010 -0.00005 0.00003 -0.00004 0.00012 0.00007 -0.00008 -0.00002 -0.00004 0.00002 0.00013 0.00001 0.00012 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00003 -0.00013 -0.00014 0.00008 0.00013 0.00019 0.00024 -0.00005 -0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00021 -0.00028 -0.00026 -0.00033 0.00003 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00011 -0.00009 -0.00002 0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00003 0.00007 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00003 0.00002 -0.00000 -0.00001 0.00004 0.00010 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00005 -0.00005 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00003 0.00005 0.00009 -0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00007 -0.00008 0.00002 -0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00018 -0.00010 0.00015 -0.00013 0.00015 -0.00013 0.00071 0.00073 0.00073 0.00066 0.00068 0.00068 0.00070 0.00072 0.00072 0.00007 -0.00007 0.00009 0.00008 0.00008 -0.00019 -0.00021 0.00029 0.00028 0.00029 -0.00040 -0.00039 -0.00008 -0.00007 0.00063 0.00061 0.00070 0.00033 0.00031 0.00040 -0.00005 -0.00013 0.00008 0.00010 -0.00005 0.00003 -0.00004 0.00012 0.00007 -0.00008 -0.00002 -0.00004 0.00002 0.00013 0.00001 0.00012 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00003 -0.00013 -0.00014 0.00008 0.00013 0.00019 0.00024 -0.00005 -0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00021 -0.00028 -0.00026 -0.00033 0.00003 0.00002 0.00001 -0.00000 2.76146 2.76063 3.14840 3.55765 2.55809 2.55556 2.55297 2.30122 2.50554 2.74307 2.50659 2.74009 2.70259 2.80801 2.49989 2.54660 2.51969 2.52166 2.53082 2.50583 2.65639 2.63022 2.64257 2.81224 2.61418 2.06085 2.05563 2.05535 2.06077 2.62855 2.04552 2.87069 2.63329 2.04630 2.04613 2.05893 2.05924 2.05478 2.05966 2.05477 2.05988 2.11804 1.88926 1.86878 1.88000 1.84525 1.84503 2.07169 2.07446 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0.53904 -2.53805 3.10645 -0.01677 -0.02033 3.13963 0.02056 -3.11882 3.12968 -0.00971 -2.16576 0.94157 0.91363 -2.26222 0.00889 -3.13489 3.13161 -0.01217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.002431 0.000474 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.535050e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3030.7150432058 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0552202455 PCM SMD-Coulomb. 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6.077887 5.042714 8.262774 6.760100 3.736245 5.212316 6.244099 7.263709 2.435031 2.802806 1.383355 4.430933 4.845945 2.415794 4.289784 0.000000 5.221438 3.623342 6.817170 4.865183 4.925471 6.544515 4.257906 8.232418 6.815567 4.231407 5.056360 6.036915 7.276041 2.801553 2.420362 2.387285 5.133610 5.652837 1.390963 3.767014 1.393482 0.000000 3.511081 5.226834 6.128658 5.640237 3.508700 3.819876 2.363814 3.466049 3.420930 2.788149 1.322886 1.333359 2.652357 3.041421 2.581673 4.391515 3.478897 5.283704 3.777899 1.519084 5.192124 4.931844 0.000000 4.071604 6.614663 6.400050 6.652903 4.371546 3.522500 4.173095 1.325881 3.478191 3.905131 2.668291 1.334396 1.339249 4.782025 4.689710 6.112521 4.117149 5.877803 5.970988 3.626908 7.143695 7.073559 2.230689 0.000000 4.744308 5.953576 7.239451 6.965072 5.288916 4.548611 4.478272 3.427363 1.326437 3.745589 1.347603 2.669581 1.326028 4.321482 4.294779 5.440888 3.485403 6.352774 5.414409 3.627441 6.352890 6.334040 2.233774 2.240570 0.000000 4.582158 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4.741896 8.387524 8.314065 9.059971 9.347263 7.622585 7.664645 7.808127 1.788685 0.000000 6.327305 7.214502 8.375067 8.455911 7.280453 5.685504 7.163079 4.549929 2.093621 5.430562 3.946936 4.963446 2.700641 6.298136 6.675841 7.147280 4.458528 7.584700 7.806212 6.245160 8.193556 8.486358 4.843617 3.981419 2.708279 5.970182 1.090039 5.123143 3.699560 4.183311 7.245601 8.293923 8.931083 9.418353 6.248814 6.532979 6.393901 1.791142 1.788630 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.949,1.5985,-.0677;3.0005,-.8802,-1.8492;2.6531,3.5227,-.6069;3.5637,1.541,-.3503;1.2274,1.5037,1.3637;-.1229,2.4493,-.5789;-.3239,-1.2936,3.0301;-3.5959,1.8575,.6504;-3.2182,-2.0496,-1.6277;.6971,.0591,-.6532;-1.7651,-1.6351,.0265;-1.9749,.3562,1.3082;-3.4586,-.0523,-.5065;1.4475,-1.017,-.0838;1.0483,-1.6261,1.1186;2.6056,-1.4799,-.7017;.1731,-.066,-2.038;2.5246,2.2083,-.8982;1.8293,-2.6437,1.6754;-.2017,-1.2266,1.8203;3.3692,-2.5093,-.1811;2.9742,-3.089,1.0229;-1.393,-.798,.9809;-2.9802,.6932,.498;-2.8283,-1.2058,-.6814;-3.1232,2.7666,1.6785;-4.3411,-1.6861,-2.4701;.8886,.2896,-2.7803;-.7602,.4875,-2.1149;-.0293,-1.1216,-2.2047;2.4738,2.0472,-1.9755;1.5131,-3.0989,2.6052;4.2603,-2.8285,-.7071;3.5634,-3.8917,1.4482;-2.0812,3.0284,1.497;-3.2394,2.3164,2.664;-3.7594,3.6433,1.5841;-5.2398,-1.5552,-1.8675;-4.4586,-2.5257,-3.151;-4.1169,-.7746,-3.0242; 0.2467611 0.1615577 0.1336590 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 680 RedAO= T EigKep= 1.34D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 702 702 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57621598725 -1834.57621598754 -0.000000000287 -1834.57621599 2 1.828873828759e+03 -1.037846677306e+04 3.684344305706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414564777 LenY= 1414064221 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12390 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.97D-14 1.00D-09 XBig12= 2.32D+02 5.38D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.97D-14 1.00D-09 XBig12= 5.81D+01 9.34D-01. 120 vectors produced by pass 2 Test12= 5.97D-14 1.00D-09 XBig12= 6.95D-01 1.07D-01. 120 vectors produced by pass 3 Test12= 5.97D-14 1.00D-09 XBig12= 5.91D-03 7.96D-03. 120 vectors produced by pass 4 Test12= 5.97D-14 1.00D-09 XBig12= 2.21D-05 4.23D-04. 113 vectors produced by pass 5 Test12= 5.97D-14 1.00D-09 XBig12= 4.51D-08 1.56D-05. 60 vectors produced by pass 6 Test12= 5.97D-14 1.00D-09 XBig12= 7.03D-11 4.66D-07. 5 vectors produced by pass 7 Test12= 5.97D-14 1.00D-09 XBig12= 9.83D-14 2.14D-08. 1 vectors produced by pass 8 Test12= 5.97D-14 1.00D-09 XBig12= 8.29D-17 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 779 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.217 -50.830 331.049 2.720 0.575 327.912 342.908 -54.947 350.548 -0.983 -1.197 361.428 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT129998.300S Mon Sep 9 10:47:21 2024 -89.09854 -24.73318 -24.73267 -24.71407 -19.18669 -19.18643 -19.15825 -19.15727 -19.15181 -14.38932 -14.33674 -14.33607 -14.33521 -10.38671 -10.32890 -10.32803 -10.30063 -10.28518 -10.28455 -10.25496 -10.22302 -10.22202 -10.21865 -10.21280 -10.20348 -10.20044 -10.19988 -8.16083 -6.12343 -6.12338 -6.12161 -1.30603 -1.25386 -1.24702 -1.15954 -1.12506 -1.11161 -1.08519 -1.05164 -1.02568 -0.98370 -0.92843 -0.91563 -0.88884 -0.80245 -0.78507 -0.77051 -0.75699 -0.74695 -0.72600 -0.71754 -0.68093 -0.66148 -0.64410 -0.63124 -0.61246 -0.59907 -0.59555 -0.59481 -0.58720 -0.56523 -0.55077 -0.54298 -0.52996 -0.52319 -0.52127 -0.51677 -0.49725 -0.49649 -0.49119 -0.48559 -0.48395 -0.47765 -0.47236 -0.47061 -0.45132 -0.44904 -0.44689 -0.44453 -0.43841 -0.43266 -0.42940 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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 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.735053 -0.131356 -0.088365 -0.052477 -0.045627 -0.121430 -0.249325 -0.184062 -0.134339 0.084162 0.032640 0.166808 -0.164708 -0.701405 0.319616 0.037552 -0.349025 -0.464649 0.332033 -0.064482 -0.141461 -0.484838 -1.084797 0.149191 0.335794 -0.230593 -0.224580 0.226621 0.229684 0.229385 0.321591 0.182909 0.192566 0.189901 0.195883 0.189995 0.193032 0.188665 0.192912 0.191525 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S F F F O O O O O N N N N C C C C C C C C C C C C C C 0.735053 -0.131356 -0.088365 -0.052477 -0.045627 -0.121430 -0.249325 -0.184062 -0.134339 0.084162 0.032640 0.166808 -0.164708 -0.701405 0.319616 0.037552 0.336665 -0.143058 0.514941 -0.064482 0.051105 -0.294937 -1.084797 0.149191 0.335794 0.348317 0.348522 0.00000 6.72731338e-01 -1.54858029e+00 -3.20520431e+00 3.32216978e+02 -5.08300718e+01 3.31049394e+02 2.71951405e+00 5.75381432e-01 3.27912309e+02 -16.3193 -3.6247 -0.0012 -0.0010 0.0020 3.2005 17.2559 31.1733 35.6330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7577 30.8303 34.5870 43.0992 52.1084 56.2543 86.2140 96.3692 101.9510 115.0034 130.4760 136.8032 155.2463 172.9342 176.6842 184.4741 191.1068 207.5267 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3067,1.7602,.5795;3.2153,.8314,-1.4708;1.2309,4.1917,.9417;2.778,2.6446,.7533;.5156,1.2803,1.9438;-.9677,2.3419,.165;-.0181,-2.2565,2.4074;-4.0597,.2866,.5375;-2.1649,-2.2742,-2.695;.6619,.5168,-.4711;-1.0592,-2.0023,-.7654;-2.0483,-.7436,.9923;-3.1749,-.9656,-1.0916;1.7148,-.387,-.125;1.4919,-1.4615,.7535;2.9962,-.2149,-.6403;.3009,.7077,-1.8998;1.6025,3.087,.2557;2.553,-2.2995,1.1106;.1429,-1.7476,1.3128;4.0475,-1.0565,-.3238;3.8178,-2.1044,.5655;-1.0711,-1.4664,.4441;-3.0577,-.4935,.1563;-2.162,-1.7239,-1.4881;-4.0082,.8936,1.8551;-3.2914,-2.0275,-3.574;.8825,1.5036,-2.3663;-.7629,.9235,-1.9706;.503,-.2342,-2.4048;1.6769,3.2936,-.8125;2.368,-3.1189,1.7932;5.0231,-.8744,-.757;4.6306,-2.7693,.8295;-3.122,1.5211,1.9442;-4.0121,.1239,2.6264;-4.9109,1.4966,1.9156;-4.2108,-2.4047,-3.1262;-3.0579,-2.5767,-4.4829;-3.3787,-.9616,-3.7845; Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3067,1.7602,.5795;3.2153,.8314,-1.4708;1.2309,4.1917,.9417;2.778,2.6446,.7533;.5156,1.2803,1.9438;-.9677,2.3419,.165;-.0181,-2.2565,2.4074;-4.0597,.2866,.5375;-2.1649,-2.2742,-2.695;.6619,.5168,-.4711;-1.0592,-2.0023,-.7654;-2.0483,-.7436,.9923;-3.1749,-.9656,-1.0916;1.7148,-.387,-.125;1.4919,-1.4615,.7535;2.9962,-.2149,-.6403;.3009,.7077,-1.8998;1.6025,3.087,.2557;2.553,-2.2995,1.1106;.1429,-1.7476,1.3128;4.0475,-1.0565,-.3238;3.8178,-2.1044,.5655;-1.0711,-1.4664,.4441;-3.0577,-.4935,.1563;-2.162,-1.7239,-1.4881;-4.0082,.8936,1.8551;-3.2914,-2.0275,-3.574;.8825,1.5036,-2.3663;-.7629,.9235,-1.9706;.503,-.2342,-2.4048;1.6769,3.2936,-.8125;2.368,-3.1189,1.7932;5.0231,-.8744,-.757;4.6306,-2.7693,.8295;-3.122,1.5211,1.9442;-4.0121,.1239,2.6264;-4.9109,1.4966,1.9156;-4.2108,-2.4047,-3.1262;-3.0579,-2.5767,-4.4829;-3.3787,-.9616,-3.7845; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triafamone CONF8 water 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 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3030.7150432058 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0552202455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.677812 0.000000 2.626265 4.587931 0.000000 2.630594 2.902708 2.195964 0.000000 1.461287 4.375993 3.161015 2.897839 0.000000 1.460860 4.738659 2.976367 3.803713 2.547755 0.000000 4.424988 5.918631 6.729528 5.880089 3.606700 5.203315 0.000000 4.608550 7.566765 6.588137 7.236145 4.888589 3.731417 5.128153 0.000000 5.753895 6.331614 8.158681 7.779342 6.429437 5.560689 5.535656 4.538470 0.000000 1.666123 2.760118 3.977985 3.241140 2.536909 2.528080 4.054485 4.833622 4.552582 0.000000 4.222640 5.176757 6.820819 6.214892 4.538138 4.443618 3.348850 3.992437 2.240539 3.065048 0.000000 3.461966 6.020999 5.925544 5.901723 3.402139 3.372249 2.900446 2.305236 3.994121 3.327908 2.377390 0.000000 4.726923 6.648885 7.081129 7.202421 5.279867 4.170137 4.886146 2.237134 2.303010 4.159748 2.378529 2.379342 0.000000 2.662641 2.355258 4.726101 3.330581 2.915084 3.837549 3.593146 5.851313 5.021809 1.430131 3.273298 3.941591 5.017824 0.000000 3.437270 3.629741 5.662333 4.302882 3.144447 4.567497 2.376452 5.824393 5.091667 2.470287 3.017915 3.620147 5.042809 1.405694 0.000000 3.552856 1.353695 5.003697 3.188566 3.881604 4.785250 4.747919 7.171150 5.924472 2.452183 4.433626 5.328404 6.233003 1.391853 2.399933 0.000000 2.693427 2.948368 4.590954 4.114218 3.891914 2.922921 5.238290 5.013283 3.950195 1.485918 3.237413 3.998639 3.941377 2.519418 3.628227 3.114843 0.000000 1.882673 3.266465 1.352335 1.350974 2.701002 2.677593 5.984077 6.323193 7.186291 2.831824 5.833409 5.342696 6.408017 3.496648 4.577065 3.694359 3.464340 0.000000 4.670052 4.111518 6.626576 4.962152 4.202401 5.901842 2.879989 7.123510 6.061470 3.742903 4.081124 4.858644 6.279960 2.426251 1.398403 2.758163 4.814276 5.536155 0.000000 3.587427 4.882552 6.049513 5.152585 3.115333 4.390313 1.217778 4.732987 4.654639 2.929010 2.414258 2.431456 4.171393 2.527708 1.488135 3.782236 4.046503 5.159646 2.480733 0.000000 4.769070 2.360604 6.089198 4.058407 4.803901 6.077887 5.042714 8.262774 6.760100 3.736245 5.212316 6.244099 7.263709 2.435031 2.802806 1.383355 4.430933 4.845945 2.415794 4.289784 0.000000 5.221438 3.623342 6.817170 4.865183 4.925471 6.544515 4.257906 8.232418 6.815567 4.231407 5.056360 6.036915 7.276041 2.801553 2.420362 2.387285 5.133610 5.652837 1.390963 3.767014 1.393482 0.000000 3.511081 5.226834 6.128658 5.640237 3.508700 3.819876 2.363814 3.466049 3.420930 2.788149 1.322886 1.333359 2.652357 3.041421 2.581673 4.391515 3.478897 5.283704 3.777899 1.519084 5.192124 4.931844 0.000000 4.071604 6.614663 6.400050 6.652903 4.371546 3.522500 4.173095 1.325881 3.478191 3.905131 2.668291 1.334396 1.339249 4.782025 4.689710 6.112521 4.117149 5.877803 5.970988 3.626908 7.143695 7.073559 2.230689 0.000000 4.744308 5.953576 7.239451 6.965072 5.288916 4.548611 4.478272 3.427363 1.326437 3.745589 1.347603 2.669581 1.326028 4.321482 4.294779 5.440888 3.485403 6.352774 5.414409 3.627441 6.352890 6.334040 2.233774 2.240570 0.000000 4.582158 7.952589 6.257765 7.094553 4.541106 3.768065 5.113511 1.451565 5.842621 5.230915 4.893774 2.695528 3.582389 6.189743 6.083673 7.517807 5.718557 6.232902 7.334771 4.949884 8.569992 8.479162 4.023265 2.390282 4.629976 0.000000 6.674160 7.411745 8.917453 8.797318 7.475322 6.202551 6.822258 4.780169 1.449981 5.632948 3.587689 4.903566 2.702527 6.296763 6.475168 7.171222 4.815518 8.048351 7.495052 5.979390 8.084932 8.226888 4.624834 4.040081 2.391319 6.206559 0.000000 3.012480 2.587572 4.276677 3.824522 4.331443 3.245580 6.143054 5.859953 4.864771 2.148095 4.315598 4.991949 4.917766 3.048053 4.347006 3.224915 1.090564 3.146547 5.416866 4.965186 4.554456 5.498078 4.531615 5.086995 4.522923 6.489311 5.599014 0.000000 2.889058 4.010503 4.810096 4.787462 4.133264 2.571853 5.461999 4.191100 3.565921 2.108056 3.178164 3.634576 3.187353 3.356006 4.265368 4.146890 1.087789 3.902845 5.556654 4.328506 5.456416 6.048362 3.411328 3.434799 3.033008 5.016810 4.203953 1.788975 0.000000 3.594743 3.060157 5.596154 4.841216 4.604811 3.924675 5.245841 5.454067 3.370932 2.080535 2.873084 4.278902 3.973221 2.586474 3.529841 3.054571 1.087644 4.395216 4.563599 4.030021 4.191763 4.827938 3.480290 4.393765 3.187744 6.306276 4.356643 1.779108 1.769524 0.000000 2.483171 2.977037 2.020484 2.021236 3.605414 2.975725 6.636548 6.616101 7.021623 2.976156 5.961113 5.782097 6.462056 3.744483 5.009785 3.752377 3.124497 1.090509 5.979022 5.681894 4.978230 5.968353 5.638073 6.139823 6.353640 6.722756 7.786158 2.499929 3.593158 4.044608 0.000000 5.433985 5.193904 7.447321 5.870982 4.775677 6.602879 2.610481 7.381708 6.434618 4.610424 4.420264 5.078065 6.609276 3.401365 2.143673 3.840555 5.705591 6.439241 1.082439 2.657479 3.399432 2.153675 4.047020 6.245853 5.764886 7.533862 7.875656 6.393389 6.348986 5.424363 6.956141 0.000000 5.565261 2.586023 6.552188 4.439046 5.679324 6.861810 6.110446 9.247790 7.575113 4.586653 6.186032 7.285705 8.205369 3.403217 3.885299 2.134655 5.109610 5.330955 3.408831 5.372430 1.082853 2.171365 6.239602 8.141218 7.272009 9.566226 8.854171 5.038762 6.179252 4.853570 5.345373 4.311739 0.000000 6.266987 4.501012 7.747578 5.722626 5.879967 7.609616 4.935946 9.216575 7.671069 5.314147 5.958668 6.981192 8.238316 3.884313 3.401050 3.369870 6.187416 6.617771 2.148515 4.627828 2.145579 1.082763 5.861362 8.046292 7.252823 9.439095 9.093861 6.520591 7.111019 5.824510 6.941129 2.484050 2.502283 0.000000 3.697997 7.231769 5.204259 6.122944 3.645504 2.912015 4.911043 2.093333 6.069817 4.599966 4.900083 2.680990 3.924552 5.596125 5.621557 6.864819 5.210933 5.255828 6.891820 4.662903 7.949194 7.950161 3.921923 2.694373 4.820001 1.089540 6.562894 5.883576 4.609501 5.927480 5.811144 7.189727 8.909379 8.930408 0.000000 5.051710 8.338066 6.846511 7.481252 4.722638 4.499622 4.654646 2.095789 6.122192 5.620976 4.974376 2.698062 3.963760 6.374077 6.026268 7.739731 6.279323 6.776790 7.160395 4.742604 8.663443 8.397601 3.992637 2.719167 4.875136 1.089703 6.602504 7.126616 5.685899 6.769637 7.364628 7.205239 9.699458 9.289554 1.791699 0.000000 5.392447 8.828707 6.777501 7.860631 5.430911 4.396398 6.186011 2.021820 6.558806 6.141086 5.853676 3.750441 4.256658 7.184190 7.148278 8.484436 6.507173 6.907252 8.412424 6.035702 9.580598 9.538372 5.068431 3.238879 5.432659 1.087340 6.721456 7.204119 5.712902 7.139492 7.353291 8.619781 10.556990 10.508015 1.789385 1.788166 0.000000 7.175369 8.267949 9.469507 9.454622 7.849985 6.624184 6.944116 4.548514 2.094918 6.271170 3.958250 4.939440 2.698861 6.941975 6.961509 7.931942 5.616617 8.682793 7.981840 6.252262 8.824408 8.841745 4.846094 3.969447 2.710015 5.977715 1.089928 6.464800 4.929559 5.239357 8.514003 8.245623 9.655025 9.692768 6.504332 6.286983 6.413295 0.000000 7.467060 7.748598 9.676299 9.420114 8.303529 7.082712 7.537847 5.865764 2.021280 6.285008 4.259688 5.861575 3.756429 6.823878 7.026014 7.549581 5.361099 8.732238 7.927554 6.672536 8.372329 8.543109 5.427273 5.085421 3.240161 7.288095 1.087340 6.054377 4.881660 4.741896 8.387524 8.314065 9.059971 9.347263 7.622585 7.664645 7.808127 1.788685 0.000000 6.327305 7.214502 8.375067 8.455911 7.280453 5.685504 7.163079 4.549929 2.093621 5.430562 3.946936 4.963446 2.700641 6.298136 6.675841 7.147280 4.458528 7.584700 7.806212 6.245160 8.193556 8.486358 4.843617 3.981419 2.708279 5.970182 1.090039 5.123143 3.699560 4.183311 7.245601 8.293923 8.931083 9.418353 6.248814 6.532979 6.393901 1.791142 1.788630 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.949,1.5985,-.0677;3.0005,-.8802,-1.8492;2.6531,3.5227,-.6069;3.5637,1.541,-.3503;1.2274,1.5037,1.3637;-.1229,2.4493,-.5789;-.3239,-1.2936,3.0301;-3.5959,1.8575,.6504;-3.2182,-2.0496,-1.6277;.6971,.0591,-.6532;-1.7651,-1.6351,.0265;-1.9749,.3562,1.3082;-3.4586,-.0523,-.5065;1.4475,-1.017,-.0838;1.0483,-1.6261,1.1186;2.6056,-1.4799,-.7017;.1731,-.066,-2.038;2.5246,2.2083,-.8982;1.8293,-2.6437,1.6754;-.2017,-1.2266,1.8203;3.3692,-2.5093,-.1811;2.9742,-3.089,1.0229;-1.393,-.798,.9809;-2.9802,.6932,.498;-2.8283,-1.2058,-.6814;-3.1232,2.7666,1.6785;-4.3411,-1.6861,-2.4701;.8886,.2896,-2.7803;-.7602,.4875,-2.1149;-.0293,-1.1216,-2.2047;2.4738,2.0472,-1.9755;1.5131,-3.0989,2.6052;4.2603,-2.8285,-.7071;3.5634,-3.8917,1.4482;-2.0812,3.0284,1.497;-3.2394,2.3164,2.664;-3.7594,3.6433,1.5841;-5.2398,-1.5552,-1.8675;-4.4586,-2.5257,-3.151;-4.1169,-.7746,-3.0242; 0.2467611 0.1615577 0.1336590 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 680 RedAO= T EigKep= 1.34D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 702 702 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57621598738 -1834.57621598725 0.000000000134 -1834.57621599 2 1.828873828589e+03 -1.037846677209e+04 3.684344304903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414564777 LenY= 1414064221 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. PT1574.900S Mon Sep 9 10:50:48 2024 -89.09854 -24.73318 -24.73267 -24.71407 -19.18669 -19.18643 -19.15825 -19.15727 -19.15181 -14.38932 -14.33674 -14.33607 -14.33521 -10.38671 -10.32890 -10.32803 -10.30063 -10.28518 -10.28455 -10.25496 -10.22302 -10.22202 -10.21865 -10.21280 -10.20348 -10.20044 -10.19988 -8.16083 -6.12343 -6.12338 -6.12161 -1.30603 -1.25386 -1.24702 -1.15954 -1.12506 -1.11161 -1.08519 -1.05164 -1.02568 -0.98370 -0.92843 -0.91563 -0.88884 -0.80245 -0.78507 -0.77051 -0.75699 -0.74695 -0.72600 -0.71754 -0.68093 -0.66148 -0.64410 -0.63124 -0.61246 -0.59907 -0.59555 -0.59481 -0.58720 -0.56523 -0.55077 -0.54298 -0.52996 -0.52319 -0.52127 -0.51677 -0.49725 -0.49649 -0.49119 -0.48559 -0.48395 -0.47765 -0.47236 -0.47061 -0.45132 -0.44904 -0.44689 -0.44453 -0.43841 -0.43266 -0.42940 -0.42418 -0.41955 -0.41098 -0.39941 -0.39436 -0.38646 -0.38410 -0.38167 -0.37200 -0.36969 -0.36743 -0.36597 -0.35130 -0.33830 -0.31539 -0.30829 -0.30518 -0.30219 -0.29539 -0.28711 -0.27883 -0.27129 -0.09874 -0.05958 -0.04193 -0.03401 -0.00477 0.00543 0.00880 0.00924 0.01519 0.01594 0.02521 0.02881 0.02975 0.03471 0.03491 0.04007 0.04529 0.04668 0.04925 0.05833 0.06024 0.06260 0.06468 0.06926 0.07146 0.07594 0.07888 0.08556 0.08743 0.08889 0.09654 0.09823 0.10064 0.10238 0.10714 0.11108 0.11408 0.11616 0.11842 0.12356 0.12724 0.13009 0.13383 0.13690 0.14039 0.14209 0.14661 0.14871 0.14993 0.15346 0.15500 0.15559 0.15958 0.16438 0.16675 0.17247 0.17339 0.17784 0.17929 0.18261 0.18568 0.18793 0.19064 0.19207 0.19671 0.19942 0.20558 0.20881 0.21170 0.21476 0.21650 0.22026 0.22237 0.22532 0.22765 0.22992 0.23494 0.23549 0.23612 0.23973 0.24171 0.24976 0.25353 0.25610 0.25795 0.26152 0.26321 0.26840 0.27073 0.27192 0.27746 0.27880 0.28217 0.28338 0.28502 0.28973 0.29207 0.29617 0.29891 0.30246 0.30373 0.30770 0.30821 0.31003 0.31653 0.31837 0.32156 0.32345 0.32513 0.33268 0.33494 0.33618 0.33859 0.34312 0.34734 0.35236 0.35364 0.35590 0.36299 0.36878 0.36949 0.37430 0.37750 0.38105 0.38202 0.38795 0.39095 0.39330 0.39628 0.40321 0.40603 0.40905 0.41197 0.41765 0.42124 0.42746 0.43266 0.43608 0.43706 0.44445 0.44883 0.45283 0.45700 0.46048 0.46220 0.46649 0.46962 0.47670 0.47826 0.48520 0.48897 0.50267 0.50747 0.51963 0.52169 0.52691 0.53567 0.53753 0.55384 0.55614 0.56071 0.56967 0.57159 0.57605 0.58538 0.58680 0.60206 0.60395 0.60636 0.61239 0.62046 0.62750 0.62990 0.63911 0.64297 0.65272 0.66276 0.66620 0.67300 0.67580 0.68425 0.68857 0.69317 0.70233 0.71101 0.71282 0.71530 0.72533 0.72700 0.73693 0.74030 0.74402 0.75021 0.75641 0.76360 0.76889 0.77749 0.78308 0.78423 0.79393 0.79717 0.81134 0.81603 0.82170 0.82441 0.83219 0.83809 0.84712 0.85353 0.86132 0.87880 0.89333 0.90097 0.90895 0.91010 0.92176 0.92759 0.93512 0.94230 0.94616 0.96001 0.96671 0.96938 0.97619 0.98079 0.98590 0.99570 1.00187 1.01273 1.01700 1.02691 1.03312 1.03993 1.04633 1.05136 1.05264 1.06254 1.07512 1.07638 1.08380 1.09335 1.09671 1.10477 1.10870 1.11329 1.13346 1.14151 1.14907 1.15526 1.17451 1.17925 1.18981 1.19366 1.20548 1.21146 1.22550 1.23315 1.23668 1.24245 1.24720 1.25393 1.26265 1.27851 1.28919 1.30042 1.30165 1.30743 1.31426 1.33016 1.34046 1.34888 1.35367 1.36538 1.36964 1.37278 1.38309 1.38917 1.39869 1.40637 1.41901 1.42690 1.42966 1.44369 1.45018 1.45818 1.46490 1.47083 1.47415 1.49223 1.49484 1.50749 1.50966 1.51554 1.52603 1.53672 1.54275 1.54312 1.55496 1.55958 1.56667 1.57205 1.58480 1.59090 1.59820 1.60720 1.61165 1.61716 1.62600 1.62783 1.64640 1.65166 1.65232 1.67361 1.67535 1.68421 1.69294 1.69883 1.70746 1.72155 1.72714 1.73176 1.73738 1.74061 1.74861 1.75498 1.75729 1.77733 1.78748 1.80101 1.80473 1.81080 1.81494 1.82960 1.84200 1.84879 1.85759 1.86901 1.88006 1.88824 1.89709 1.90435 1.91155 1.92085 1.93020 1.94882 1.95255 1.96884 1.97812 1.98369 1.99791 2.01018 2.02391 2.02959 2.03974 2.04281 2.04775 2.06029 2.07394 2.09488 2.10945 2.11713 2.12395 2.12957 2.13651 2.14181 2.15586 2.18651 2.19264 2.19759 2.21266 2.21310 2.22378 2.23976 2.26519 2.29060 2.31779 2.35083 2.37201 2.39791 2.40102 2.40812 2.42855 2.43506 2.44282 2.45265 2.48416 2.50227 2.50630 2.51932 2.52112 2.53035 2.53998 2.54676 2.55368 2.56638 2.57581 2.59715 2.60695 2.62404 2.64071 2.65885 2.67868 2.69392 2.70496 2.70630 2.71044 2.71726 2.72429 2.73024 2.73789 2.74177 2.74939 2.75187 2.76644 2.77166 2.78170 2.79082 2.79753 2.80436 2.80660 2.81110 2.82242 2.83037 2.83743 2.84106 2.85363 2.85502 2.86328 2.86855 2.87786 2.88738 2.90772 2.92030 2.92845 2.94896 2.96617 2.98097 2.98744 3.00585 3.01870 3.03554 3.04705 3.06048 3.06748 3.07842 3.08523 3.11322 3.12397 3.14947 3.15506 3.17145 3.19020 3.20547 3.23345 3.24178 3.24310 3.28134 3.28981 3.32560 3.35612 3.36080 3.37246 3.40398 3.43445 3.45730 3.48117 3.52037 3.54954 3.57844 3.58644 3.60653 3.63899 3.66043 3.66892 3.70969 3.74254 3.74838 3.77573 3.78338 3.78787 3.79096 3.79357 3.80032 3.80505 3.81458 3.81715 3.82360 3.83150 3.86481 3.96103 3.96346 3.98287 3.98445 3.99227 3.99788 4.01116 4.02034 4.04316 4.06124 4.06668 4.10014 4.10222 4.11251 4.12628 4.13976 4.19555 4.30872 4.43240 4.44239 4.50354 4.51619 4.64928 4.83628 4.84139 4.90180 4.90957 4.94043 4.96199 5.02104 5.02904 5.06703 5.09571 5.10926 5.12240 5.17258 5.19142 5.21656 5.25533 5.30590 5.37852 5.41169 5.72734 5.77030 5.85449 6.31061 6.33514 6.35181 6.36461 6.40809 6.48319 6.52314 6.74673 6.77999 8.23759 17.42493 17.43734 17.54240 23.58162 23.61888 23.81322 23.82036 23.86716 23.91329 23.92048 23.92728 23.94046 23.96723 23.99040 24.03648 24.06506 24.16581 35.53755 35.57088 35.68554 35.69741 49.88006 49.91721 49.92871 49.97534 49.98762 66.74314 66.77580 66.81415 189.36605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.735053 -0.131356 -0.088365 -0.052477 -0.045627 -0.121430 -0.249325 -0.184062 -0.134339 0.084163 0.032640 0.166808 -0.164708 -0.701405 0.319616 0.037552 -0.349025 -0.464649 0.332033 -0.064482 -0.141461 -0.484838 -1.084797 0.149191 0.335795 -0.230593 -0.224580 0.226621 0.229684 0.229385 0.321591 0.182909 0.192566 0.189901 0.195883 0.189995 0.193032 0.188665 0.192912 0.191525 -0.00000 1.7099 -3.9361 -8.1468 9.2080 -140.4678 -156.3875 -159.2858 -13.5734 -0.2327 1.1470 11.5792 -4.3405 -7.2387 -13.5734 -0.2327 1.1470 15.2934 9.4455 -109.7294 35.1641 -61.9898 -39.6181 -16.4562 22.2821 17.0944 -62.1391 -5450.7499 -3262.1998 -1929.5464 35.0856 73.8397 -208.5353 5.3985 44.9382 68.8211 -1256.8842 -1082.8377 -774.7287 98.7394 -27.4552 46.5217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ11 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction triafamone CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.576216 RMSD=5.190e-10 Dipole=1.3737723,-0.066159,-3.3514736 Quadrupole=13.8510467,-8.4583106,-5.3927361,-3.526586,-0.5642633,-0.5891852 PG=C01 [X(C14H13F3N4O5S1)] 0 0.306686957 1.760222612 0.5794681675 0 3.2152966657 0.83139074 -1.470791504 0 1.2309295132 4.191650693 0.9416871259 0 2.7780416685 2.6446494066 0.7533065217 0 0.515584681 1.280279279 1.9437904008 0 -0.9676893698 2.3418796096 0.1650386277 0 -0.0181379099 -2.2564565649 2.4073899357 0 -4.0597152187 0.286618216 0.5375300109 0 -2.1648505961 -2.2741805367 -2.6950401141 0 0.6618999421 0.5167801619 -0.4710739823 0 -1.0592194996 -2.0022803742 -0.7653596419 0 -2.0482542345 -0.7435762393 0.9923249711 0 -3.1749186457 -0.9655533759 -1.0915713096 0 1.7148154484 -0.3870138724 -0.1249515798 0 1.4919393799 -1.4615329598 0.7535189897 0 2.9962441803 -0.2149313094 -0.6402997453 0 0.3009291716 0.7076867938 -1.8997826472 0 1.6025286904 3.0870370716 0.2557180535 0 2.5529984939 -2.2995059763 1.1105706443 0 0.1428989765 -1.7476320186 1.3127904619 0 4.0475288266 -1.0565469457 -0.3238252381 0 3.8177737058 -2.1044241489 0.5655334718 0 -1.0711157948 -1.4663880543 0.4440641158 0 -3.0577459576 -0.493538088 0.1562508669 0 -2.1619986864 -1.7238909501 -1.4881399199 0 -4.0081567213 0.8935786263 1.8550965228 0 -3.2914016282 -2.0275469507 -3.5739604114 0 0.8825361199 1.5035657283 -2.3663014916 0 -0.7628777056 0.9235359962 -1.9705600046 0 0.5029688045 -0.2341534502 -2.4048433845 0 1.6768578627 3.2936168294 -0.8124620811 0 2.3679689532 -3.1189352303 1.7931940495 0 5.0231187588 -0.8744125436 -0.7569799526 0 4.6305937584 -2.7692868042 0.8294608279 0 -3.1219547266 1.5211209875 1.9441751796 0 -4.0121084265 0.1238682812 2.6264474521 0 -4.9109438144 1.4965885515 1.9156223202 0 -4.210758577 -2.4046992528 -3.1262075043 0 -3.0578858406 -2.5766833951 -4.4829310923 0 -3.3787089328 -0.9616049924 -3.784509641 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3067,1.7602,.5795;3.2153,.8314,-1.4708;1.2309,4.1917,.9417;2.778,2.6446,.7533;.5156,1.2803,1.9438;-.9677,2.3419,.165;-.0181,-2.2565,2.4074;-4.0597,.2866,.5375;-2.1649,-2.2742,-2.695;.6619,.5168,-.4711;-1.0592,-2.0023,-.7654;-2.0483,-.7436,.9923;-3.1749,-.9656,-1.0916;1.7148,-.387,-.125;1.4919,-1.4615,.7535;2.9962,-.2149,-.6403;.3009,.7077,-1.8998;1.6025,3.087,.2557;2.553,-2.2995,1.1106;.1429,-1.7476,1.3128;4.0475,-1.0565,-.3238;3.8178,-2.1044,.5655;-1.0711,-1.4664,.4441;-3.0577,-.4935,.1563;-2.162,-1.7239,-1.4881;-4.0082,.8936,1.8551;-3.2914,-2.0275,-3.574;.8825,1.5036,-2.3663;-.7629,.9235,-1.9706;.503,-.2342,-2.4048;1.6769,3.2936,-.8125;2.368,-3.1189,1.7932;5.0231,-.8744,-.757;4.6306,-2.7693,.8295;-3.122,1.5211,1.9442;-4.0121,.1239,2.6264;-4.9109,1.4966,1.9156;-4.2108,-2.4047,-3.1262;-3.0579,-2.5767,-4.4829;-3.3787,-.9616,-3.7845; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triafamone CONF8 water 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 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3030.7150432058 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0552202455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.677812 0.000000 2.626265 4.587931 0.000000 2.630594 2.902708 2.195964 0.000000 1.461287 4.375993 3.161015 2.897839 0.000000 1.460860 4.738659 2.976367 3.803713 2.547755 0.000000 4.424988 5.918631 6.729528 5.880089 3.606700 5.203315 0.000000 4.608550 7.566765 6.588137 7.236145 4.888589 3.731417 5.128153 0.000000 5.753895 6.331614 8.158681 7.779342 6.429437 5.560689 5.535656 4.538470 0.000000 1.666123 2.760118 3.977985 3.241140 2.536909 2.528080 4.054485 4.833622 4.552582 0.000000 4.222640 5.176757 6.820819 6.214892 4.538138 4.443618 3.348850 3.992437 2.240539 3.065048 0.000000 3.461966 6.020999 5.925544 5.901723 3.402139 3.372249 2.900446 2.305236 3.994121 3.327908 2.377390 0.000000 4.726923 6.648885 7.081129 7.202421 5.279867 4.170137 4.886146 2.237134 2.303010 4.159748 2.378529 2.379342 0.000000 2.662641 2.355258 4.726101 3.330581 2.915084 3.837549 3.593146 5.851313 5.021809 1.430131 3.273298 3.941591 5.017824 0.000000 3.437270 3.629741 5.662333 4.302882 3.144447 4.567497 2.376452 5.824393 5.091667 2.470287 3.017915 3.620147 5.042809 1.405694 0.000000 3.552856 1.353695 5.003697 3.188566 3.881604 4.785250 4.747919 7.171150 5.924472 2.452183 4.433626 5.328404 6.233003 1.391853 2.399933 0.000000 2.693427 2.948368 4.590954 4.114218 3.891914 2.922921 5.238290 5.013283 3.950195 1.485918 3.237413 3.998639 3.941377 2.519418 3.628227 3.114843 0.000000 1.882673 3.266465 1.352335 1.350974 2.701002 2.677593 5.984077 6.323193 7.186291 2.831824 5.833409 5.342696 6.408017 3.496648 4.577065 3.694359 3.464340 0.000000 4.670052 4.111518 6.626576 4.962152 4.202401 5.901842 2.879989 7.123510 6.061470 3.742903 4.081124 4.858644 6.279960 2.426251 1.398403 2.758163 4.814276 5.536155 0.000000 3.587427 4.882552 6.049513 5.152585 3.115333 4.390313 1.217778 4.732987 4.654639 2.929010 2.414258 2.431456 4.171393 2.527708 1.488135 3.782236 4.046503 5.159646 2.480733 0.000000 4.769070 2.360604 6.089198 4.058407 4.803901 6.077887 5.042714 8.262774 6.760100 3.736245 5.212316 6.244099 7.263709 2.435031 2.802806 1.383355 4.430933 4.845945 2.415794 4.289784 0.000000 5.221438 3.623342 6.817170 4.865183 4.925471 6.544515 4.257906 8.232418 6.815567 4.231407 5.056360 6.036915 7.276041 2.801553 2.420362 2.387285 5.133610 5.652837 1.390963 3.767014 1.393482 0.000000 3.511081 5.226834 6.128658 5.640237 3.508700 3.819876 2.363814 3.466049 3.420930 2.788149 1.322886 1.333359 2.652357 3.041421 2.581673 4.391515 3.478897 5.283704 3.777899 1.519084 5.192124 4.931844 0.000000 4.071604 6.614663 6.400050 6.652903 4.371546 3.522500 4.173095 1.325881 3.478191 3.905131 2.668291 1.334396 1.339249 4.782025 4.689710 6.112521 4.117149 5.877803 5.970988 3.626908 7.143695 7.073559 2.230689 0.000000 4.744308 5.953576 7.239451 6.965072 5.288916 4.548611 4.478272 3.427363 1.326437 3.745589 1.347603 2.669581 1.326028 4.321482 4.294779 5.440888 3.485403 6.352774 5.414409 3.627441 6.352890 6.334040 2.233774 2.240570 0.000000 4.582158 7.952589 6.257765 7.094553 4.541106 3.768065 5.113511 1.451565 5.842621 5.230915 4.893774 2.695528 3.582389 6.189743 6.083673 7.517807 5.718557 6.232902 7.334771 4.949884 8.569992 8.479162 4.023265 2.390282 4.629976 0.000000 6.674160 7.411745 8.917453 8.797318 7.475322 6.202551 6.822258 4.780169 1.449981 5.632948 3.587689 4.903566 2.702527 6.296763 6.475168 7.171222 4.815518 8.048351 7.495052 5.979390 8.084932 8.226888 4.624834 4.040081 2.391319 6.206559 0.000000 3.012480 2.587572 4.276677 3.824522 4.331443 3.245580 6.143054 5.859953 4.864771 2.148095 4.315598 4.991949 4.917766 3.048053 4.347006 3.224915 1.090564 3.146547 5.416866 4.965186 4.554456 5.498078 4.531615 5.086995 4.522923 6.489311 5.599014 0.000000 2.889058 4.010503 4.810096 4.787462 4.133264 2.571853 5.461999 4.191100 3.565921 2.108056 3.178164 3.634576 3.187353 3.356006 4.265368 4.146890 1.087789 3.902845 5.556654 4.328506 5.456416 6.048362 3.411328 3.434799 3.033008 5.016810 4.203953 1.788975 0.000000 3.594743 3.060157 5.596154 4.841216 4.604811 3.924675 5.245841 5.454067 3.370932 2.080535 2.873084 4.278902 3.973221 2.586474 3.529841 3.054571 1.087644 4.395216 4.563599 4.030021 4.191763 4.827938 3.480290 4.393765 3.187744 6.306276 4.356643 1.779108 1.769524 0.000000 2.483171 2.977037 2.020484 2.021236 3.605414 2.975725 6.636548 6.616101 7.021623 2.976156 5.961113 5.782097 6.462056 3.744483 5.009785 3.752377 3.124497 1.090509 5.979022 5.681894 4.978230 5.968353 5.638073 6.139823 6.353640 6.722756 7.786158 2.499929 3.593158 4.044608 0.000000 5.433985 5.193904 7.447321 5.870982 4.775677 6.602879 2.610481 7.381708 6.434618 4.610424 4.420264 5.078065 6.609276 3.401365 2.143673 3.840555 5.705591 6.439241 1.082439 2.657479 3.399432 2.153675 4.047020 6.245853 5.764886 7.533862 7.875656 6.393389 6.348986 5.424363 6.956141 0.000000 5.565261 2.586023 6.552188 4.439046 5.679324 6.861810 6.110446 9.247790 7.575113 4.586653 6.186032 7.285705 8.205369 3.403217 3.885299 2.134655 5.109610 5.330955 3.408831 5.372430 1.082853 2.171365 6.239602 8.141218 7.272009 9.566226 8.854171 5.038762 6.179252 4.853570 5.345373 4.311739 0.000000 6.266987 4.501012 7.747578 5.722626 5.879967 7.609616 4.935946 9.216575 7.671069 5.314147 5.958668 6.981192 8.238316 3.884313 3.401050 3.369870 6.187416 6.617771 2.148515 4.627828 2.145579 1.082763 5.861362 8.046292 7.252823 9.439095 9.093861 6.520591 7.111019 5.824510 6.941129 2.484050 2.502283 0.000000 3.697997 7.231769 5.204259 6.122944 3.645504 2.912015 4.911043 2.093333 6.069817 4.599966 4.900083 2.680990 3.924552 5.596125 5.621557 6.864819 5.210933 5.255828 6.891820 4.662903 7.949194 7.950161 3.921923 2.694373 4.820001 1.089540 6.562894 5.883576 4.609501 5.927480 5.811144 7.189727 8.909379 8.930408 0.000000 5.051710 8.338066 6.846511 7.481252 4.722638 4.499622 4.654646 2.095789 6.122192 5.620976 4.974376 2.698062 3.963760 6.374077 6.026268 7.739731 6.279323 6.776790 7.160395 4.742604 8.663443 8.397601 3.992637 2.719167 4.875136 1.089703 6.602504 7.126616 5.685899 6.769637 7.364628 7.205239 9.699458 9.289554 1.791699 0.000000 5.392447 8.828707 6.777501 7.860631 5.430911 4.396398 6.186011 2.021820 6.558806 6.141086 5.853676 3.750441 4.256658 7.184190 7.148278 8.484436 6.507173 6.907252 8.412424 6.035702 9.580598 9.538372 5.068431 3.238879 5.432659 1.087340 6.721456 7.204119 5.712902 7.139492 7.353291 8.619781 10.556990 10.508015 1.789385 1.788166 0.000000 7.175369 8.267949 9.469507 9.454622 7.849985 6.624184 6.944116 4.548514 2.094918 6.271170 3.958250 4.939440 2.698861 6.941975 6.961509 7.931942 5.616617 8.682793 7.981840 6.252262 8.824408 8.841745 4.846094 3.969447 2.710015 5.977715 1.089928 6.464800 4.929559 5.239357 8.514003 8.245623 9.655025 9.692768 6.504332 6.286983 6.413295 0.000000 7.467060 7.748598 9.676299 9.420114 8.303529 7.082712 7.537847 5.865764 2.021280 6.285008 4.259688 5.861575 3.756429 6.823878 7.026014 7.549581 5.361099 8.732238 7.927554 6.672536 8.372329 8.543109 5.427273 5.085421 3.240161 7.288095 1.087340 6.054377 4.881660 4.741896 8.387524 8.314065 9.059971 9.347263 7.622585 7.664645 7.808127 1.788685 0.000000 6.327305 7.214502 8.375067 8.455911 7.280453 5.685504 7.163079 4.549929 2.093621 5.430562 3.946936 4.963446 2.700641 6.298136 6.675841 7.147280 4.458528 7.584700 7.806212 6.245160 8.193556 8.486358 4.843617 3.981419 2.708279 5.970182 1.090039 5.123143 3.699560 4.183311 7.245601 8.293923 8.931083 9.418353 6.248814 6.532979 6.393901 1.791142 1.788630 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.949,1.5985,-.0677;3.0005,-.8802,-1.8492;2.6531,3.5227,-.6069;3.5637,1.541,-.3503;1.2274,1.5037,1.3637;-.1229,2.4493,-.5789;-.3239,-1.2936,3.0301;-3.5959,1.8575,.6504;-3.2182,-2.0496,-1.6277;.6971,.0591,-.6532;-1.7651,-1.6351,.0265;-1.9749,.3562,1.3082;-3.4586,-.0523,-.5065;1.4475,-1.017,-.0838;1.0483,-1.6261,1.1186;2.6056,-1.4799,-.7017;.1731,-.066,-2.038;2.5246,2.2083,-.8982;1.8293,-2.6437,1.6754;-.2017,-1.2266,1.8203;3.3692,-2.5093,-.1811;2.9742,-3.089,1.0229;-1.393,-.798,.9809;-2.9802,.6932,.498;-2.8283,-1.2058,-.6814;-3.1232,2.7666,1.6785;-4.3411,-1.6861,-2.4701;.8886,.2896,-2.7803;-.7602,.4875,-2.1149;-.0293,-1.1216,-2.2047;2.4738,2.0472,-1.9755;1.5131,-3.0989,2.6052;4.2603,-2.8285,-.7071;3.5634,-3.8917,1.4482;-2.0812,3.0284,1.497;-3.2394,2.3164,2.664;-3.7594,3.6433,1.5841;-5.2398,-1.5552,-1.8675;-4.4586,-2.5257,-3.151;-4.1169,-.7746,-3.0242; 0.2467611 0.1615577 0.1336590 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 680 RedAO= T EigKep= 1.34D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 702 702 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57621598739 -1834.57621598732 0.000000000068 -1834.57621599 2 1.828873828589e+03 -1.037846677209e+04 3.684344304903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414564777 LenY= 1414064221 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. 1 Singlet-A 3.7063 334.52 0.0097 0.000 97 105 -0.18166 101 105 -0.18439 102 105 -0.38194 103 105 0.50084 -1834.44001263 2 Singlet-A 3.9778 311.69 0.0366 0.000 104 105 0.69499 3 Singlet-A 4.3451 285.34 0.1115 0.000 99 105 -0.22055 102 105 0.51210 103 105 0.38332 4 Singlet-A 4.5437 272.87 0.0241 0.000 98 105 0.16247 99 105 0.17370 100 105 0.11078 101 105 0.61930 103 105 0.15116 5 Singlet-A 4.5994 269.57 0.0378 0.000 97 105 0.15913 99 105 0.59348 99 106 -0.14112 101 105 -0.18384 102 105 0.11384 103 105 0.19232 6 Singlet-A 4.6887 264.43 0.0119 0.000 97 105 -0.33067 98 105 0.39716 100 105 0.28796 101 105 -0.16720 102 105 0.20112 103 105 -0.12757 103 106 0.16299 7 Singlet-A 4.8484 255.72 0.0115 0.000 97 105 0.34424 100 105 0.56093 102 105 -0.11565 8 Singlet-A 5.0193 247.01 0.0629 0.000 103 106 0.12786 103 107 -0.14397 104 106 0.64735 9 Singlet-A 5.0983 243.19 0.0041 0.000 97 105 0.41119 98 105 0.41041 99 105 -0.10648 100 105 -0.22649 102 106 -0.10849 103 106 0.25821 10 Singlet-A 5.1169 242.30 0.0121 0.000 98 105 -0.34186 102 106 -0.28682 103 106 0.49352 104 106 -0.13972 PT42806.900S Mon Sep 9 12:21:33 2024 -89.09854 -24.73318 -24.73267 -24.71407 -19.18669 -19.18643 -19.15825 -19.15727 -19.15181 -14.38932 -14.33674 -14.33607 -14.33521 -10.38671 -10.32890 -10.32803 -10.30063 -10.28518 -10.28455 -10.25496 -10.22302 -10.22202 -10.21865 -10.21280 -10.20348 -10.20044 -10.19988 -8.16083 -6.12343 -6.12338 -6.12161 -1.30603 -1.25386 -1.24702 -1.15954 -1.12506 -1.11161 -1.08519 -1.05164 -1.02568 -0.98370 -0.92843 -0.91563 -0.88884 -0.80245 -0.78507 -0.77051 -0.75699 -0.74695 -0.72600 -0.71754 -0.68093 -0.66148 -0.64410 -0.63124 -0.61246 -0.59907 -0.59555 -0.59481 -0.58720 -0.56523 -0.55077 -0.54298 -0.52996 -0.52319 -0.52127 -0.51677 -0.49725 -0.49649 -0.49119 -0.48559 -0.48395 -0.47765 -0.47236 -0.47061 -0.45132 -0.44904 -0.44689 -0.44453 -0.43841 -0.43266 -0.42940 -0.42418 -0.41955 -0.41098 -0.39941 -0.39436 -0.38646 -0.38410 -0.38167 -0.37200 -0.36969 -0.36743 -0.36597 -0.35130 -0.33830 -0.31539 -0.30829 -0.30518 -0.30219 -0.29539 -0.28711 -0.27883 -0.27129 -0.09874 -0.05958 -0.04193 -0.03401 -0.00477 0.00543 0.00880 0.00924 0.01519 0.01594 0.02521 0.02881 0.02975 0.03471 0.03491 0.04007 0.04529 0.04668 0.04925 0.05833 0.06024 0.06260 0.06468 0.06926 0.07146 0.07594 0.07888 0.08556 0.08743 0.08889 0.09654 0.09823 0.10064 0.10238 0.10714 0.11108 0.11408 0.11616 0.11842 0.12356 0.12724 0.13009 0.13383 0.13690 0.14039 0.14209 0.14661 0.14871 0.14993 0.15346 0.15500 0.15559 0.15958 0.16438 0.16675 0.17247 0.17339 0.17784 0.17929 0.18261 0.18568 0.18793 0.19064 0.19207 0.19671 0.19942 0.20558 0.20881 0.21170 0.21476 0.21650 0.22026 0.22237 0.22532 0.22765 0.22992 0.23494 0.23549 0.23612 0.23973 0.24171 0.24976 0.25353 0.25610 0.25795 0.26152 0.26321 0.26840 0.27073 0.27192 0.27746 0.27880 0.28217 0.28338 0.28502 0.28973 0.29207 0.29617 0.29891 0.30246 0.30373 0.30770 0.30821 0.31003 0.31653 0.31837 0.32156 0.32345 0.32513 0.33268 0.33494 0.33618 0.33859 0.34312 0.34734 0.35236 0.35364 0.35590 0.36299 0.36878 0.36949 0.37430 0.37750 0.38105 0.38202 0.38795 0.39095 0.39330 0.39628 0.40321 0.40603 0.40905 0.41197 0.41765 0.42124 0.42746 0.43266 0.43608 0.43706 0.44445 0.44883 0.45283 0.45700 0.46048 0.46220 0.46649 0.46962 0.47670 0.47826 0.48520 0.48897 0.50267 0.50747 0.51963 0.52169 0.52691 0.53567 0.53753 0.55384 0.55614 0.56071 0.56967 0.57159 0.57605 0.58538 0.58680 0.60206 0.60395 0.60636 0.61239 0.62046 0.62750 0.62990 0.63911 0.64297 0.65272 0.66276 0.66620 0.67300 0.67580 0.68425 0.68857 0.69317 0.70233 0.71101 0.71282 0.71530 0.72533 0.72700 0.73693 0.74030 0.74402 0.75021 0.75641 0.76360 0.76889 0.77749 0.78308 0.78423 0.79393 0.79717 0.81134 0.81603 0.82170 0.82441 0.83219 0.83809 0.84712 0.85353 0.86132 0.87880 0.89333 0.90097 0.90895 0.91010 0.92176 0.92759 0.93512 0.94230 0.94616 0.96001 0.96671 0.96938 0.97619 0.98079 0.98590 0.99570 1.00187 1.01273 1.01700 1.02691 1.03312 1.03993 1.04633 1.05136 1.05264 1.06254 1.07512 1.07638 1.08380 1.09335 1.09671 1.10477 1.10870 1.11329 1.13346 1.14151 1.14907 1.15526 1.17451 1.17925 1.18981 1.19366 1.20548 1.21146 1.22550 1.23315 1.23668 1.24245 1.24720 1.25393 1.26265 1.27851 1.28919 1.30042 1.30165 1.30743 1.31426 1.33016 1.34046 1.34888 1.35367 1.36538 1.36964 1.37278 1.38309 1.38917 1.39869 1.40637 1.41901 1.42690 1.42966 1.44369 1.45018 1.45818 1.46490 1.47083 1.47415 1.49223 1.49484 1.50749 1.50966 1.51554 1.52603 1.53672 1.54275 1.54312 1.55496 1.55958 1.56667 1.57205 1.58480 1.59090 1.59820 1.60720 1.61165 1.61716 1.62600 1.62783 1.64640 1.65166 1.65232 1.67361 1.67535 1.68421 1.69294 1.69883 1.70746 1.72155 1.72714 1.73176 1.73738 1.74061 1.74861 1.75498 1.75729 1.77733 1.78748 1.80101 1.80473 1.81080 1.81494 1.82960 1.84200 1.84879 1.85759 1.86901 1.88006 1.88824 1.89709 1.90435 1.91155 1.92085 1.93020 1.94882 1.95255 1.96884 1.97812 1.98369 1.99791 2.01018 2.02391 2.02959 2.03974 2.04281 2.04775 2.06029 2.07394 2.09488 2.10945 2.11713 2.12395 2.12957 2.13651 2.14181 2.15586 2.18651 2.19264 2.19759 2.21266 2.21310 2.22378 2.23976 2.26519 2.29060 2.31779 2.35083 2.37201 2.39791 2.40102 2.40812 2.42855 2.43506 2.44282 2.45265 2.48416 2.50227 2.50630 2.51932 2.52112 2.53035 2.53998 2.54676 2.55368 2.56638 2.57581 2.59715 2.60695 2.62404 2.64071 2.65885 2.67868 2.69392 2.70496 2.70630 2.71044 2.71726 2.72429 2.73024 2.73789 2.74177 2.74939 2.75187 2.76644 2.77166 2.78170 2.79082 2.79753 2.80436 2.80660 2.81110 2.82242 2.83037 2.83743 2.84106 2.85363 2.85502 2.86328 2.86855 2.87786 2.88738 2.90772 2.92030 2.92845 2.94896 2.96617 2.98097 2.98744 3.00585 3.01870 3.03554 3.04705 3.06048 3.06748 3.07842 3.08523 3.11322 3.12397 3.14947 3.15506 3.17145 3.19020 3.20547 3.23345 3.24178 3.24310 3.28134 3.28981 3.32560 3.35612 3.36080 3.37246 3.40398 3.43445 3.45730 3.48117 3.52037 3.54954 3.57844 3.58644 3.60653 3.63899 3.66043 3.66892 3.70969 3.74254 3.74838 3.77573 3.78338 3.78787 3.79096 3.79357 3.80032 3.80505 3.81458 3.81715 3.82360 3.83150 3.86481 3.96103 3.96346 3.98287 3.98445 3.99227 3.99788 4.01116 4.02034 4.04316 4.06124 4.06668 4.10014 4.10222 4.11251 4.12628 4.13976 4.19555 4.30872 4.43240 4.44239 4.50354 4.51619 4.64928 4.83628 4.84139 4.90180 4.90957 4.94043 4.96199 5.02104 5.02904 5.06703 5.09571 5.10926 5.12240 5.17258 5.19142 5.21656 5.25533 5.30590 5.37852 5.41169 5.72734 5.77030 5.85449 6.31061 6.33514 6.35181 6.36461 6.40809 6.48319 6.52314 6.74673 6.77999 8.23759 17.42493 17.43734 17.54240 23.58162 23.61888 23.81322 23.82036 23.86716 23.91329 23.92048 23.92728 23.94046 23.96723 23.99040 24.03648 24.06506 24.16581 35.53755 35.57088 35.68554 35.69741 49.88006 49.91721 49.92871 49.97534 49.98762 66.74314 66.77580 66.81415 189.36605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.735053 -0.131356 -0.088365 -0.052477 -0.045627 -0.121430 -0.249325 -0.184062 -0.134339 0.084163 0.032640 0.166808 -0.164708 -0.701405 0.319616 0.037552 -0.349025 -0.464649 0.332033 -0.064482 -0.141461 -0.484838 -1.084797 0.149191 0.335795 -0.230593 -0.224580 0.226621 0.229684 0.229385 0.321591 0.182909 0.192566 0.189901 0.195883 0.189995 0.193032 0.188665 0.192912 0.191525 -0.00000 1.7099 -3.9361 -8.1468 9.2080 -140.4678 -156.3875 -159.2858 -13.5734 -0.2327 1.1470 11.5792 -4.3405 -7.2387 -13.5734 -0.2327 1.1470 15.2934 9.4455 -109.7294 35.1641 -61.9898 -39.6181 -16.4562 22.2821 17.0944 -62.1391 -5450.7499 -3262.1998 -1929.5464 35.0856 73.8397 -208.5353 5.3985 44.9382 68.8211 -1256.8842 -1082.8377 -774.7287 98.7394 -27.4552 46.5217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ11 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum triafamone CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.576216 RMSD=5.009e-10 PG=C01 [X(C14H13F3N4O5S1)] 0 0.306686957 1.760222612 0.5794681675 0 3.2152966657 0.83139074 -1.470791504 0 1.2309295132 4.191650693 0.9416871259 0 2.7780416685 2.6446494066 0.7533065217 0 0.515584681 1.280279279 1.9437904008 0 -0.9676893698 2.3418796096 0.1650386277 0 -0.0181379099 -2.2564565649 2.4073899357 0 -4.0597152187 0.286618216 0.5375300109 0 -2.1648505961 -2.2741805367 -2.6950401141 0 0.6618999421 0.5167801619 -0.4710739823 0 -1.0592194996 -2.0022803742 -0.7653596419 0 -2.0482542345 -0.7435762393 0.9923249711 0 -3.1749186457 -0.9655533759 -1.0915713096 0 1.7148154484 -0.3870138724 -0.1249515798 0 1.4919393799 -1.4615329598 0.7535189897 0 2.9962441803 -0.2149313094 -0.6402997453 0 0.3009291716 0.7076867938 -1.8997826472 0 1.6025286904 3.0870370716 0.2557180535 0 2.5529984939 -2.2995059763 1.1105706443 0 0.1428989765 -1.7476320186 1.3127904619 0 4.0475288266 -1.0565469457 -0.3238252381 0 3.8177737058 -2.1044241489 0.5655334718 0 -1.0711157948 -1.4663880543 0.4440641158 0 -3.0577459576 -0.493538088 0.1562508669 0 -2.1619986864 -1.7238909501 -1.4881399199 0 -4.0081567213 0.8935786263 1.8550965228 0 -3.2914016282 -2.0275469507 -3.5739604114 0 0.8825361199 1.5035657283 -2.3663014916 0 -0.7628777056 0.9235359962 -1.9705600046 0 0.5029688045 -0.2341534502 -2.4048433845 0 1.6768578627 3.2936168294 -0.8124620811 0 2.3679689532 -3.1189352303 1.7931940495 0 5.0231187588 -0.8744125436 -0.7569799526 0 4.6305937584 -2.7692868042 0.8294608279 0 -3.1219547266 1.5211209875 1.9441751796 0 -4.0121084265 0.1238682812 2.6264474521 0 -4.9109438144 1.4965885515 1.9156223202 0 -4.210758577 -2.4046992528 -3.1262075043 0 -3.0578858406 -2.5766833951 -4.4829310923 0 -3.3787089328 -0.9616049924 -3.784509641 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3067,1.7602,.5795;3.2153,.8314,-1.4708;1.2309,4.1917,.9417;2.778,2.6446,.7533;.5156,1.2803,1.9438;-.9677,2.3419,.165;-.0181,-2.2565,2.4074;-4.0597,.2866,.5375;-2.1649,-2.2742,-2.695;.6619,.5168,-.4711;-1.0592,-2.0023,-.7654;-2.0483,-.7436,.9923;-3.1749,-.9656,-1.0916;1.7148,-.387,-.125;1.4919,-1.4615,.7535;2.9962,-.2149,-.6403;.3009,.7077,-1.8998;1.6025,3.087,.2557;2.553,-2.2995,1.1106;.1429,-1.7476,1.3128;4.0475,-1.0565,-.3238;3.8178,-2.1044,.5655;-1.0711,-1.4664,.4441;-3.0577,-.4935,.1563;-2.162,-1.7239,-1.4881;-4.0082,.8936,1.8551;-3.2914,-2.0275,-3.574;.8825,1.5036,-2.3663;-.7629,.9235,-1.9706;.503,-.2342,-2.4048;1.6769,3.2936,-.8125;2.368,-3.1189,1.7932;5.0231,-.8744,-.757;4.6306,-2.7693,.8295;-3.122,1.5211,1.9442;-4.0121,.1239,2.6264;-4.9109,1.4966,1.9156;-4.2108,-2.4047,-3.1262;-3.0579,-2.5767,-4.4829;-3.3787,-.9616,-3.7845; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triafamone CONF8 water 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 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1340 A 1178 A 1178 1723 1340 104 104 3030.7150432058 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0552202455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.677812 0.000000 2.626265 4.587931 0.000000 2.630594 2.902708 2.195964 0.000000 1.461287 4.375993 3.161015 2.897839 0.000000 1.460860 4.738659 2.976367 3.803713 2.547755 0.000000 4.424988 5.918631 6.729528 5.880089 3.606700 5.203315 0.000000 4.608550 7.566765 6.588137 7.236145 4.888589 3.731417 5.128153 0.000000 5.753895 6.331614 8.158681 7.779342 6.429437 5.560689 5.535656 4.538470 0.000000 1.666123 2.760118 3.977985 3.241140 2.536909 2.528080 4.054485 4.833622 4.552582 0.000000 4.222640 5.176757 6.820819 6.214892 4.538138 4.443618 3.348850 3.992437 2.240539 3.065048 0.000000 3.461966 6.020999 5.925544 5.901723 3.402139 3.372249 2.900446 2.305236 3.994121 3.327908 2.377390 0.000000 4.726923 6.648885 7.081129 7.202421 5.279867 4.170137 4.886146 2.237134 2.303010 4.159748 2.378529 2.379342 0.000000 2.662641 2.355258 4.726101 3.330581 2.915084 3.837549 3.593146 5.851313 5.021809 1.430131 3.273298 3.941591 5.017824 0.000000 3.437270 3.629741 5.662333 4.302882 3.144447 4.567497 2.376452 5.824393 5.091667 2.470287 3.017915 3.620147 5.042809 1.405694 0.000000 3.552856 1.353695 5.003697 3.188566 3.881604 4.785250 4.747919 7.171150 5.924472 2.452183 4.433626 5.328404 6.233003 1.391853 2.399933 0.000000 2.693427 2.948368 4.590954 4.114218 3.891914 2.922921 5.238290 5.013283 3.950195 1.485918 3.237413 3.998639 3.941377 2.519418 3.628227 3.114843 0.000000 1.882673 3.266465 1.352335 1.350974 2.701002 2.677593 5.984077 6.323193 7.186291 2.831824 5.833409 5.342696 6.408017 3.496648 4.577065 3.694359 3.464340 0.000000 4.670052 4.111518 6.626576 4.962152 4.202401 5.901842 2.879989 7.123510 6.061470 3.742903 4.081124 4.858644 6.279960 2.426251 1.398403 2.758163 4.814276 5.536155 0.000000 3.587427 4.882552 6.049513 5.152585 3.115333 4.390313 1.217778 4.732987 4.654639 2.929010 2.414258 2.431456 4.171393 2.527708 1.488135 3.782236 4.046503 5.159646 2.480733 0.000000 4.769070 2.360604 6.089198 4.058407 4.803901 6.077887 5.042714 8.262774 6.760100 3.736245 5.212316 6.244099 7.263709 2.435031 2.802806 1.383355 4.430933 4.845945 2.415794 4.289784 0.000000 5.221438 3.623342 6.817170 4.865183 4.925471 6.544515 4.257906 8.232418 6.815567 4.231407 5.056360 6.036915 7.276041 2.801553 2.420362 2.387285 5.133610 5.652837 1.390963 3.767014 1.393482 0.000000 3.511081 5.226834 6.128658 5.640237 3.508700 3.819876 2.363814 3.466049 3.420930 2.788149 1.322886 1.333359 2.652357 3.041421 2.581673 4.391515 3.478897 5.283704 3.777899 1.519084 5.192124 4.931844 0.000000 4.071604 6.614663 6.400050 6.652903 4.371546 3.522500 4.173095 1.325881 3.478191 3.905131 2.668291 1.334396 1.339249 4.782025 4.689710 6.112521 4.117149 5.877803 5.970988 3.626908 7.143695 7.073559 2.230689 0.000000 4.744308 5.953576 7.239451 6.965072 5.288916 4.548611 4.478272 3.427363 1.326437 3.745589 1.347603 2.669581 1.326028 4.321482 4.294779 5.440888 3.485403 6.352774 5.414409 3.627441 6.352890 6.334040 2.233774 2.240570 0.000000 4.582158 7.952589 6.257765 7.094553 4.541106 3.768065 5.113511 1.451565 5.842621 5.230915 4.893774 2.695528 3.582389 6.189743 6.083673 7.517807 5.718557 6.232902 7.334771 4.949884 8.569992 8.479162 4.023265 2.390282 4.629976 0.000000 6.674160 7.411745 8.917453 8.797318 7.475322 6.202551 6.822258 4.780169 1.449981 5.632948 3.587689 4.903566 2.702527 6.296763 6.475168 7.171222 4.815518 8.048351 7.495052 5.979390 8.084932 8.226888 4.624834 4.040081 2.391319 6.206559 0.000000 3.012480 2.587572 4.276677 3.824522 4.331443 3.245580 6.143054 5.859953 4.864771 2.148095 4.315598 4.991949 4.917766 3.048053 4.347006 3.224915 1.090564 3.146547 5.416866 4.965186 4.554456 5.498078 4.531615 5.086995 4.522923 6.489311 5.599014 0.000000 2.889058 4.010503 4.810096 4.787462 4.133264 2.571853 5.461999 4.191100 3.565921 2.108056 3.178164 3.634576 3.187353 3.356006 4.265368 4.146890 1.087789 3.902845 5.556654 4.328506 5.456416 6.048362 3.411328 3.434799 3.033008 5.016810 4.203953 1.788975 0.000000 3.594743 3.060157 5.596154 4.841216 4.604811 3.924675 5.245841 5.454067 3.370932 2.080535 2.873084 4.278902 3.973221 2.586474 3.529841 3.054571 1.087644 4.395216 4.563599 4.030021 4.191763 4.827938 3.480290 4.393765 3.187744 6.306276 4.356643 1.779108 1.769524 0.000000 2.483171 2.977037 2.020484 2.021236 3.605414 2.975725 6.636548 6.616101 7.021623 2.976156 5.961113 5.782097 6.462056 3.744483 5.009785 3.752377 3.124497 1.090509 5.979022 5.681894 4.978230 5.968353 5.638073 6.139823 6.353640 6.722756 7.786158 2.499929 3.593158 4.044608 0.000000 5.433985 5.193904 7.447321 5.870982 4.775677 6.602879 2.610481 7.381708 6.434618 4.610424 4.420264 5.078065 6.609276 3.401365 2.143673 3.840555 5.705591 6.439241 1.082439 2.657479 3.399432 2.153675 4.047020 6.245853 5.764886 7.533862 7.875656 6.393389 6.348986 5.424363 6.956141 0.000000 5.565261 2.586023 6.552188 4.439046 5.679324 6.861810 6.110446 9.247790 7.575113 4.586653 6.186032 7.285705 8.205369 3.403217 3.885299 2.134655 5.109610 5.330955 3.408831 5.372430 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4.741896 8.387524 8.314065 9.059971 9.347263 7.622585 7.664645 7.808127 1.788685 0.000000 6.327305 7.214502 8.375067 8.455911 7.280453 5.685504 7.163079 4.549929 2.093621 5.430562 3.946936 4.963446 2.700641 6.298136 6.675841 7.147280 4.458528 7.584700 7.806212 6.245160 8.193556 8.486358 4.843617 3.981419 2.708279 5.970182 1.090039 5.123143 3.699560 4.183311 7.245601 8.293923 8.931083 9.418353 6.248814 6.532979 6.393901 1.791142 1.788630 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.949,1.5985,-.0677;3.0005,-.8802,-1.8492;2.6531,3.5227,-.6069;3.5637,1.541,-.3503;1.2274,1.5037,1.3637;-.1229,2.4493,-.5789;-.3239,-1.2936,3.0301;-3.5959,1.8575,.6504;-3.2182,-2.0496,-1.6277;.6971,.0591,-.6532;-1.7651,-1.6351,.0265;-1.9749,.3562,1.3082;-3.4586,-.0523,-.5065;1.4475,-1.017,-.0838;1.0483,-1.6261,1.1186;2.6056,-1.4799,-.7017;.1731,-.066,-2.038;2.5246,2.2083,-.8982;1.8293,-2.6437,1.6754;-.2017,-1.2266,1.8203;3.3692,-2.5093,-.1811;2.9742,-3.089,1.0229;-1.393,-.798,.9809;-2.9802,.6932,.498;-2.8283,-1.2058,-.6814;-3.1232,2.7666,1.6785;-4.3411,-1.6861,-2.4701;.8886,.2896,-2.7803;-.7602,.4875,-2.1149;-.0293,-1.1216,-2.2047;2.4738,2.0472,-1.9755;1.5131,-3.0989,2.6052;4.2603,-2.8285,-.7071;3.5634,-3.8917,1.4482;-2.0812,3.0284,1.497;-3.2394,2.3164,2.664;-3.7594,3.6433,1.5841;-5.2398,-1.5552,-1.8675;-4.4586,-2.5257,-3.151;-4.1169,-.7746,-3.0242; 0.2467611 0.1615577 0.1336590 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1178 RedAO= T EigKep= 1.18D-06 NBF= 1178 NBsUse= 1174 1.00D-06 EigRej= 7.79D-07 NBFU= 1174 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= 1323 1323 1323 1323 1323 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57993049554 -1834.72148313459 -0.141552639046 -1834.71794514033 0.003537994260 -1834.72439826870 -0.006453128371 -1834.72452245082 -0.000124182117 -1834.72454041485 -0.000017964037 -1834.72454408505 -0.000003670196 -1834.72454440879 -0.000000323738 -1834.72454444186 -0.000000033077 -1834.72454444544 -0.000000003576 -1834.72454444541 0.000000000028 -1834.72454444553 -0.000000000114 -1834.72454445 12 1.828259330572e+03 -1.037902514739e+04 3.685368849764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411963821 LenY= 1410166881 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. 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3.40034 3.40619 3.41643 3.42668 3.42947 3.43716 3.44592 3.45265 3.45464 3.46631 3.48276 3.48964 3.49274 3.50434 3.51319 3.52226 3.53135 3.53518 3.54271 3.55458 3.56469 3.57043 3.57305 3.57688 3.58322 3.59621 3.59984 3.60611 3.61210 3.61970 3.62720 3.62875 3.63772 3.64938 3.65199 3.65802 3.66264 3.67581 3.67942 3.69623 3.70047 3.70525 3.70953 3.71506 3.72028 3.73568 3.74334 3.75748 3.76431 3.77069 3.77840 3.78507 3.79760 3.80623 3.81532 3.82183 3.83608 3.84164 3.84789 3.85667 3.86700 3.87406 3.88075 3.88116 3.90136 3.91806 3.92517 3.94377 3.95879 3.97856 4.00749 4.02145 4.03179 4.03824 4.06242 4.07468 4.10745 4.11851 4.15464 4.16384 4.16981 4.17888 4.18644 4.19482 4.20733 4.22038 4.23093 4.24180 4.25372 4.26086 4.27341 4.27910 4.28763 4.29561 4.29752 4.30290 4.31579 4.32509 4.33195 4.34770 4.35436 4.36182 4.36565 4.36910 4.37869 4.38351 4.39448 4.39865 4.40696 4.41177 4.41736 4.42172 4.43750 4.43829 4.44619 4.46106 4.46573 4.47658 4.47986 4.49723 4.49986 4.51559 4.51983 4.53636 4.54540 4.55576 4.56450 4.57073 4.57618 4.58360 4.59542 4.60161 4.62167 4.63948 4.64470 4.66517 4.66853 4.68592 4.69333 4.70316 4.71463 4.72303 4.72582 4.73066 4.75445 4.76053 4.77337 4.78290 4.80011 4.80972 4.81490 4.81966 4.82629 4.84249 4.85039 4.86242 4.87168 4.89924 4.90366 4.90746 4.92238 4.93048 4.94405 4.96585 4.98773 5.00520 5.02294 5.02540 5.02877 5.05154 5.05769 5.06739 5.07405 5.08216 5.08709 5.11092 5.11747 5.12421 5.12751 5.13704 5.15004 5.16038 5.17394 5.18279 5.23193 5.23621 5.24255 5.25338 5.26163 5.27895 5.29164 5.31643 5.31981 5.33653 5.34602 5.35654 5.36892 5.41341 5.43237 5.43570 5.45190 5.46589 5.47464 5.48091 5.48639 5.51678 5.54265 5.55692 5.57600 5.57899 5.61054 5.66636 5.67503 5.68081 5.69364 5.70421 5.71359 5.72454 5.73815 5.76075 5.81593 5.82032 5.83915 5.85165 5.85936 5.86261 5.86839 5.88907 5.90663 5.92060 5.92525 5.95178 5.96266 5.98015 5.98238 6.01250 6.03668 6.07096 6.08133 6.14478 6.24499 6.28430 6.30833 6.34189 6.37924 6.43791 6.45079 6.48389 6.49917 6.53592 6.54670 6.55105 6.58430 6.59667 6.60429 6.61806 6.62286 6.63082 6.63311 6.65187 6.65578 6.67388 6.67453 6.70990 6.72920 6.74782 6.74823 6.76567 6.79284 6.80080 6.82102 6.87479 6.90004 6.90670 6.94561 6.95840 6.98531 7.00257 7.07938 7.08731 7.13137 7.16553 7.18600 7.20436 7.25172 7.25671 7.27030 7.28976 7.29544 7.30831 7.32680 7.33307 7.34221 7.35548 7.36498 7.36665 7.37121 7.38174 7.38473 7.38990 7.40082 7.43224 7.43364 7.44328 7.45675 7.49198 7.51078 7.53123 7.54826 7.56246 7.59729 7.60951 7.62464 7.63682 7.64887 7.65674 7.66982 7.69615 7.70024 7.73542 7.76419 7.79019 7.84816 7.88538 7.91320 7.91716 7.92030 7.93286 7.93559 7.94854 7.95337 7.98072 7.98885 8.01300 8.03395 8.05088 8.05789 8.10029 8.10804 8.16542 8.16920 8.19715 8.26392 8.29432 8.31498 8.33350 8.41102 8.41950 8.45636 8.48196 8.52069 8.80013 8.86084 8.91297 9.22812 9.37790 10.38611 10.43710 10.46657 10.48729 10.53851 10.59165 10.60250 10.62950 10.69004 10.70762 10.72222 10.74976 10.97429 11.05001 11.18133 11.23312 11.25541 11.34792 11.35964 11.80121 14.35720 14.36610 14.39111 14.40052 14.40396 14.41255 14.41849 14.43751 14.44374 14.48319 14.48667 14.49080 14.49952 14.51717 14.53868 14.55276 14.65032 14.65715 14.79616 14.79989 15.01092 15.02802 15.06629 15.09171 15.11983 17.89961 17.97546 18.18390 19.28832 19.28979 19.32290 19.33072 19.35474 19.37054 19.38861 19.39522 19.40319 19.43160 19.43788 19.51554 19.64248 19.76084 19.79509 24.10581 24.27531 24.29717 24.30335 24.40067 24.93315 24.96322 25.03771 25.07134 25.20059 25.21151 25.36586 25.40480 25.78344 36.02183 36.30602 36.31542 36.44877 50.07970 50.17970 50.27808 50.29091 50.44217 66.96378 66.99929 67.04804 190.31064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.648707 -0.572714 -0.396300 -0.353005 -0.421745 -0.563459 -0.820476 -0.659540 -0.609447 0.758179 -0.887417 -0.886509 -1.065659 -0.238718 0.472320 0.393174 -0.178071 0.526709 -0.382084 0.466947 -0.339455 -0.233998 0.331057 1.391954 1.437602 -0.137330 -0.109294 0.188572 0.193782 0.192299 0.242349 0.174630 0.175725 0.167891 0.212618 0.180790 0.165160 0.180451 0.166636 0.187669 -0.00000 1.5783 -3.8273 -8.1328 9.1259 -139.5410 -155.3813 -158.5487 -13.4355 -0.0147 1.5258 11.6160 -4.2243 -7.3917 -13.4355 -0.0147 1.5258 15.3580 12.5526 -108.7727 32.7652 -58.9101 -39.0313 -14.8595 22.6171 15.3011 -60.5620 -5428.2646 -3244.4587 -1925.5081 35.4213 67.7559 -196.0709 6.2771 42.4148 70.0383 -1252.0131 -1083.3682 -774.2361 99.4593 -25.2010 48.1903 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ11 ALCAMI 2024-09-09T00:00:00.000 0 Single Point triafamone CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.7245444 RMSD=5.767e-09 Dipole=1.309815,-0.0467857,-3.3426246 Quadrupole=13.8109406,-8.547087,-5.2638537,-3.5101816,-0.5011905,-0.2584438 PG=C01 [X(C14H13F3N4O5S1)] 0 0.306686957 1.760222612 0.5794681675 0 3.2152966657 0.83139074 -1.470791504 0 1.2309295132 4.191650693 0.9416871259 0 2.7780416685 2.6446494066 0.7533065217 0 0.515584681 1.280279279 1.9437904008 0 -0.9676893698 2.3418796096 0.1650386277 0 -0.0181379099 -2.2564565649 2.4073899357 0 -4.0597152187 0.286618216 0.5375300109 0 -2.1648505961 -2.2741805367 -2.6950401141 0 0.6618999421 0.5167801619 -0.4710739823 0 -1.0592194996 -2.0022803742 -0.7653596419 0 -2.0482542345 -0.7435762393 0.9923249711 0 -3.1749186457 -0.9655533759 -1.0915713096 0 1.7148154484 -0.3870138724 -0.1249515798 0 1.4919393799 -1.4615329598 0.7535189897 0 2.9962441803 -0.2149313094 -0.6402997453 0 0.3009291716 0.7076867938 -1.8997826472 0 1.6025286904 3.0870370716 0.2557180535 0 2.5529984939 -2.2995059763 1.1105706443 0 0.1428989765 -1.7476320186 1.3127904619 0 4.0475288266 -1.0565469457 -0.3238252381 0 3.8177737058 -2.1044241489 0.5655334718 0 -1.0711157948 -1.4663880543 0.4440641158 0 -3.0577459576 -0.493538088 0.1562508669 0 -2.1619986864 -1.7238909501 -1.4881399199 0 -4.0081567213 0.8935786263 1.8550965228 0 -3.2914016282 -2.0275469507 -3.5739604114 0 0.8825361199 1.5035657283 -2.3663014916 0 -0.7628777056 0.9235359962 -1.9705600046 0 0.5029688045 -0.2341534502 -2.4048433845 0 1.6768578627 3.2936168294 -0.8124620811 0 2.3679689532 -3.1189352303 1.7931940495 0 5.0231187588 -0.8744125436 -0.7569799526 0 4.6305937584 -2.7692868042 0.8294608279 0 -3.1219547266 1.5211209875 1.9441751796 0 -4.0121084265 0.1238682812 2.6264474521 0 -4.9109438144 1.4965885515 1.9156223202 0 -4.210758577 -2.4046992528 -3.1262075043 0 -3.0578858406 -2.5766833951 -4.4829310923 0 -3.3787089328 -0.9616049924 -3.784509641