Gaussian 16 GINC-DEPAZ10 ALCAMI Optimization triafamone CONF8 gas 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 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:.2671,1.7173,.5433;3.353,.8749,-1.4219;1.1132,4.056,1.1999;2.6896,2.5841,.8724;.3875,1.1577,1.8648;-.9501,2.2985,.0243;-.0233,-2.2691,2.243;-4.0782,.2385,.5541;-2.225,-2.2341,-2.7123;.7779,.5818,-.5465;-1.0443,-1.8744,-.8576;-2.0268,-.6752,.9167;-3.2185,-.9903,-1.0893;1.7887,-.3292,-.1597;1.5153,-1.4113,.6773;3.0879,-.1612,-.6194;.4161,.7097,-1.9565;1.5218,3.0517,.4163;2.5457,-2.2601,1.0653;.1497,-1.6885,1.2071;4.1085,-1.0205,-.2748;3.8287,-2.0735,.5818;-1.0491,-1.3577,.352;-3.076,-.4878,.1321;-2.1849,-1.6801,-1.5209;-3.9543,.874,1.8244;-3.4229,-2.1136,-3.4656;1.0234,1.4417,-2.4898;-.6311,.9842,-2.0478;.5485,-.2642,-2.4205;1.6213,3.3916,-.6176;2.3281,-3.0795,1.7358;5.1057,-.8521,-.6584;4.6209,-2.7489,.8735;-3.0999,1.549,1.8448;-3.8472,.1461,2.6277;-4.8744,1.4364,1.9559;-4.2717,-2.5543,-2.9427;-3.2419,-2.6554,-4.3899;-3.6579,-1.0727,-3.6877; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479576/Gau-1919149.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479576/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 gas 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 1.4402 1.4453 1.6546 1.836 1.337 1.3377 1.3381 1.2001 1.3077 1.4258 1.3145 1.4201 1.4147 1.4612 1.3154 1.3336 1.3193 1.3235 1.3284 1.3155 1.3951 1.3883 1.3902 1.4908 1.3779 1.0905 1.0865 1.0869 1.0929 1.3837 1.0809 1.5092 1.386 1.0816 1.0811 1.089 1.0893 1.0864 1.09 1.0866 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 123.7904 108.1743 106.7832 107.423 104.9776 104.0224 117.9346 118.0828 118.842 119.9357 119.8067 113.3888 114.0123 114.5651 121.5668 120.0119 118.4206 119.7189 122.4749 117.7938 118.559 119.1071 122.3336 113.128 109.986 107.6619 109.0338 108.9579 107.9342 107.2436 108.5932 110.7131 109.2248 110.3898 110.5911 120.4904 119.1297 120.3704 121.9209 118.7243 119.0506 118.6056 119.8126 121.5718 120.3727 120.0581 119.569 126.8399 115.5952 117.3544 119.6621 115.1252 125.2121 114.5481 119.6274 125.8198 111.17 111.5695 105.3635 108.8613 109.9631 109.8722 111.5998 105.571 111.7754 109.6369 108.4184 109.8051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -31.278 162.3218 -167.0468 26.553 82.0026 -84.3976 -70.4584 47.4574 169.0523 62.5431 -179.5412 -57.9463 175.2668 -66.8174 54.7775 3.9957 -176.2785 59.3346 -62.3925 178.4191 177.8441 -2.9004 -59.7016 -178.7493 61.9053 76.3697 -103.9332 -117.2122 62.4849 78.2215 -43.9659 -161.3316 -88.0469 149.7656 32.3999 -1.5723 172.9793 -177.3743 3.4238 -1.8679 -176.3353 -176.2088 4.095 177.7452 -2.5464 179.2866 -1.5486 -178.0957 0.5994 2.2026 -179.1024 0.2901 -179.8963 179.9967 -0.1897 -2.7851 178.3302 178.4593 -0.4254 -152.9166 33.5013 25.8023 -147.7799 178.5523 -0.3125 -1.2603 179.8749 1.318 -178.8443 -179.8111 0.0265 -120.1004 54.9916 53.6887 -131.2194 0.6921 -179.1464 179.5359 -0.3025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3055.6047331109 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= 1.58D-06 NBF= 680 NBsUse= 677 1.00D-06 EigRej= 8.96D-07 NBFU= 677 Berny optimization. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00424 0.00839 0.01024 0.01359 0.01454 0.01582 0.01719 0.01899 0.02111 0.02259 0.02272 0.02289 0.02316 0.02333 0.02614 0.02674 0.02736 0.02797 0.02812 0.02834 0.03252 0.03460 0.03694 0.04651 0.06171 0.06566 0.07349 0.07784 0.08074 0.08261 0.09289 0.09570 0.10245 0.10382 0.10763 0.10825 0.13392 0.14502 0.15858 0.15982 0.15995 0.15998 0.16000 0.16001 0.16008 0.16032 0.16038 0.16065 0.16118 0.16181 0.18019 0.21634 0.21880 0.22131 0.23562 0.23809 0.23950 0.24154 0.24565 0.24794 0.24935 0.24992 0.24996 0.25006 0.25038 0.25214 0.25504 0.25727 0.26261 0.27537 0.29945 0.31472 0.32368 0.33898 0.34511 0.34645 0.34819 0.34882 0.35034 0.35046 0.35201 0.35218 0.35234 0.35485 0.35764 0.35850 0.35885 0.35957 0.39398 0.40608 0.42108 0.42219 0.43478 0.44257 0.47222 0.48205 0.48739 0.49543 0.54678 0.55891 0.56685 0.57023 0.57734 0.59590 0.60757 0.62263 0.63122 0.63219 0.65889 0.94548 0.99627 1.05548 1.06444 -1.52110009e-07 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 2.74138 2.75424 3.17597 3.55703 2.56245 2.54711 2.54775 2.28357 2.49690 2.73528 2.51432 2.72343 2.69903 2.78999 2.50654 2.54188 2.51477 2.52225 2.53321 2.50435 2.65270 2.63418 2.64057 2.83593 2.61308 2.06369 2.05670 2.05900 2.06464 2.62731 2.04567 2.87496 2.63412 2.04585 2.04699 2.05950 2.05999 2.05530 2.06155 2.05574 2.06191 2.15255 1.88105 1.87726 1.86925 1.83932 1.81768 2.05279 2.05542 2.06699 2.08327 2.07507 1.97666 1.98622 1.99534 2.12109 2.09844 2.06353 2.08754 2.14055 2.05510 2.06435 2.07670 2.14207 1.95636 1.89870 1.86982 1.92492 1.91387 1.89859 1.89334 1.89585 1.90995 1.90528 1.92990 1.92884 2.10606 2.06400 2.11306 2.12869 2.08512 2.06610 2.06676 2.08242 2.13379 2.09981 2.09612 2.08725 2.21583 2.01808 2.04856 2.08951 2.00464 2.18903 1.99555 2.08756 2.19973 1.91574 1.92992 1.82540 1.91854 1.93646 1.93610 1.93081 1.82987 1.93185 1.93208 1.90457 1.93413 -0.56409 2.94005 -2.91360 0.59055 1.42645 -1.35259 -1.34363 0.72541 2.83260 0.98154 3.05059 -1.12541 2.94631 -1.26783 0.83936 0.09904 -3.03798 1.04977 -1.06982 3.12820 3.13891 -0.02919 -1.05021 -3.13365 1.06312 1.41138 -1.71309 -2.09103 1.06768 1.51902 -0.61436 -2.66397 -1.25834 2.89146 0.84185 -0.01679 3.08263 -3.10789 0.06221 -0.04964 3.13477 -3.05308 0.08342 3.09091 -0.04581 3.13778 -0.03369 -3.09966 0.04175 0.02514 -3.11664 -0.00073 3.12892 -3.12575 0.00390 -0.03647 3.11791 3.10530 -0.02350 -2.69175 0.53722 0.44966 -2.60456 3.10788 -0.01228 -0.02169 3.14134 0.01850 -3.12451 -3.13625 0.00393 -2.06728 1.03636 0.98918 -2.19037 0.01032 -3.12987 3.12981 -0.01038 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00004 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -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 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 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-0.00014 -0.00018 0.00007 0.00007 0.00000 -0.00021 -0.00037 0.00015 -0.00002 0.00021 0.00022 -0.00015 -0.00013 -0.00008 -0.00002 0.00007 0.00013 0.00019 0.00007 0.00003 -0.00008 0.00006 0.00003 0.00005 0.00002 -0.00000 0.00010 -0.00006 0.00004 -0.00008 -0.00000 0.00003 0.00011 0.00002 -0.00008 0.00005 -0.00005 -0.00000 0.00000 -0.00015 -0.00012 -0.00002 -0.00005 -0.00004 0.00000 -0.00001 0.00005 0.00000 0.00004 -0.00005 0.00000 -0.00001 -0.00005 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00004 0.00000 0.00005 0.00001 -0.00000 -0.00000 0.00004 0.00003 0.00015 -0.00003 -0.00008 0.00005 0.00006 0.00007 0.00008 -0.00008 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00000 -0.00002 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00007 0.00000 -0.00003 0.00003 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00011 -0.00007 0.00004 0.00002 -0.00006 0.00003 0.00002 -0.00006 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00018 0.00008 0.00023 0.00013 0.00023 0.00013 0.00014 0.00022 0.00017 0.00012 0.00019 0.00014 0.00012 0.00020 0.00015 -0.00023 0.00034 -0.00021 -0.00022 -0.00021 0.00008 -0.00015 0.00017 0.00016 0.00018 0.00017 -0.00010 0.00028 0.00001 0.00013 0.00011 0.00012 -0.00002 -0.00004 -0.00002 0.00002 -0.00013 -0.00023 0.00001 0.00009 0.00023 0.00038 -0.00025 -0.00032 0.00029 0.00010 -0.00015 -0.00018 -0.00024 0.00008 0.00002 0.00010 0.00019 -0.00016 -0.00007 -0.00005 -0.00001 0.00001 0.00004 -0.00001 0.00013 -0.00007 0.00008 0.00011 0.00007 0.00002 -0.00003 -0.00000 0.00005 -0.00004 0.00001 0.00004 -0.00010 -0.00011 -0.00024 0.00002 -0.00003 0.00006 0.00001 2.74138 2.75424 3.17582 3.55690 2.56243 2.54706 2.54772 2.28357 2.49689 2.73533 2.51432 2.72348 2.69898 2.79000 2.50653 2.54183 2.51474 2.52225 2.53317 2.50435 2.65271 2.63417 2.64059 2.83586 2.61306 2.06369 2.05670 2.05900 2.06465 2.62728 2.04567 2.87493 2.63414 2.04584 2.04699 2.05948 2.05998 2.05530 2.06153 2.05574 2.06190 2.15251 1.88105 1.87731 1.86926 1.83932 1.81768 2.05283 2.05545 2.06714 2.08323 2.07499 1.97672 1.98628 1.99541 2.12118 2.09837 2.06353 2.08755 2.14052 2.05511 2.06432 2.07674 2.14207 1.95634 1.89870 1.86982 1.92494 1.91388 1.89857 1.89342 1.89585 1.90992 1.90530 1.92986 1.92882 2.10604 2.06402 2.11304 2.12870 2.08508 2.06612 2.06677 2.08243 2.13378 2.09981 2.09612 2.08726 2.21578 2.01819 2.04849 2.08955 2.00466 2.18896 1.99558 2.08758 2.19967 1.91574 1.92989 1.82540 1.91855 1.93646 1.93610 1.93080 1.82987 1.93183 1.93209 1.90459 1.93412 -0.56391 2.94013 -2.91337 0.59067 1.42668 -1.35246 -1.34349 0.72562 2.83276 0.98166 3.05078 -1.12527 2.94644 -1.26763 0.83951 0.09881 -3.03764 1.04955 -1.07004 3.12799 3.13899 -0.02934 -1.05004 -3.13349 1.06330 1.41155 -1.71318 -2.09076 1.06769 1.51915 -0.61425 -2.66385 -1.25836 2.89143 0.84183 -0.01677 3.08250 -3.10812 0.06222 -0.04956 3.13500 -3.05270 0.08317 3.09059 -0.04553 3.13788 -0.03384 -3.09984 0.04151 0.02522 -3.11662 -0.00062 3.12912 -3.12591 0.00383 -0.03652 3.11790 3.10531 -0.02346 -2.69176 0.53735 0.44959 -2.60448 3.10799 -0.01221 -0.02167 3.14132 0.01850 -3.12446 -3.13628 0.00394 -2.06724 1.03627 0.98907 -2.19060 0.01034 -3.12990 3.12987 -0.01036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.001251 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.047725e-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 1.4507 1.4575 1.6806 1.8823 1.356 1.3479 1.3482 1.2084 1.3213 1.4474 1.3305 1.4412 1.4283 1.4764 1.3264 1.3451 1.3308 1.3347 1.3405 1.3252 1.4038 1.3939 1.3973 1.5007 1.3828 1.0921 1.0884 1.0896 1.0926 1.3903 1.0825 1.5214 1.3939 1.0826 1.0832 1.0898 1.0901 1.0876 1.0909 1.0879 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 123.3319 107.7765 107.5593 107.1003 105.3852 104.1455 117.6162 117.7668 118.4297 119.3624 118.8927 113.2545 113.8021 114.3248 121.5296 120.2318 118.2316 119.6073 122.6443 117.7485 118.2788 118.9862 122.7315 112.0912 108.7874 107.1329 110.2896 109.6566 108.781 108.4805 108.624 109.4322 109.1643 110.5753 110.5145 120.6683 118.2584 121.0692 121.9649 119.4684 118.379 118.4166 119.3141 122.2574 120.3102 120.0989 119.5908 126.9575 115.6272 117.374 119.7201 114.8574 125.422 114.3364 119.6086 126.0353 109.7636 110.5762 104.5875 109.924 110.9509 110.9304 110.6271 104.8437 110.6866 110.7 109.1236 110.8173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.3199 168.4527 -166.9368 33.8357 81.7298 -77.4976 -76.9845 41.5629 162.2959 56.2383 174.7857 -64.4813 168.8114 -72.6412 48.0918 5.6744 -174.0637 60.1473 -61.2964 179.2326 179.8465 -1.6726 -60.1726 -179.5452 60.9122 80.8662 -98.1527 -119.8074 61.1738 87.0335 -35.2002 -152.6344 -72.0977 165.6686 48.2344 -0.9617 176.6217 -178.0689 3.5645 -2.8443 179.6093 -174.9287 4.7797 177.096 -2.6249 179.7814 -1.9303 -177.5973 2.392 1.4406 -178.5702 -0.0416 179.274 -179.0924 0.2233 -2.0896 178.6432 177.9206 -1.3466 -154.2258 30.7804 25.7636 -149.2302 178.0684 -0.7034 -1.2425 179.9856 1.0599 -179.0211 -179.6937 0.2253 -118.4464 59.3791 56.6757 -125.4988 0.5912 -179.3282 179.3249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0552962614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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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:.8985,1.5868,-.0172;3.0636,-.7755,-1.8661;2.5529,3.5744,-.5469;3.5242,1.6177,-.3112;1.1768,1.4238,1.3972;-.1901,2.4093,-.5296;-.3355,-1.5533,2.9405;-3.5079,1.8771,.7371;-3.3222,-1.9825,-1.6398;.7167,.0549,-.6842;-1.7838,-1.6385,-.0368;-1.9221,.3168,1.3087;-3.4827,-.0248,-.4521;1.4783,-1.021,-.1342;1.0749,-1.6828,1.0361;2.6633,-1.4266,-.746;.1757,-.0799,-2.0512;2.4577,2.2598,-.8289;1.8765,-2.6967,1.5671;-.1978,-1.3483,1.7576;3.4481,-2.4514,-.25;3.0466,-3.0854,.9247;-1.3789,-.8418,.9433;-2.9463,.6971,.5419;-2.8734,-1.1797,-.6784;-2.8941,2.7604,1.7057;-4.4899,-1.5637,-2.3735;.9574,-.0129,-2.8108;-.5723,.6946,-2.2101;-.3097,-1.0537,-2.1098;2.4027,2.1018,-1.9086;1.5558,-3.1772,2.4826;4.3584,-2.7212,-.7702;3.6529,-3.8832,1.336;-1.8702,2.9821,1.4053;-2.9004,2.306,2.6965;-3.5082,3.6578,1.6858;-5.3419,-1.4421,-1.7032;-4.6729,-2.3645,-3.0867;-4.3033,-.6204,-2.8892; 0.2486546 0.1625700 0.1331714 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= 699 698 699 699 699 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= 1.10D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.30D-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= 699 696 698 698 699 MxSgAt= 40 MxSgA2= 40. 1 3.31227001e-01 -8.63934059e-01 -1.69323145e+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 -0.000067380 0.001018885 -0.001700175 0.001797312 0.011073970 -0.008145982 -0.001895038 0.010627247 0.006033379 0.011041471 -0.002992073 0.002885624 0.000486505 -0.004735760 0.012213275 -0.012961775 0.004197688 -0.004560921 -0.002009784 -0.007541744 0.013950216 -0.011634498 0.004805589 -0.002857796 0.006696334 -0.007054402 -0.009057796 -0.002500602 -0.001633962 -0.001297942 0.009634599 -0.005708827 -0.005449545 -0.000085769 0.004132043 0.011235495 -0.010134550 0.001638714 -0.007010773 0.002306686 -0.003495218 -0.001579437 -0.000681623 -0.000615261 0.002688191 -0.000111350 -0.005736940 0.003581219 -0.002342425 0.000828073 -0.009648805 0.000798443 0.003781491 -0.007029470 0.000859115 -0.004514558 0.002611952 0.002972776 0.003015647 -0.006911347 0.005512089 0.000428686 -0.001699262 0.003270157 -0.003323100 0.001850448 0.004350364 -0.002306081 0.004360153 0.002137204 -0.001757812 -0.000390219 0.000053007 0.001251198 0.002544663 -0.000771339 0.006554452 0.010993335 -0.009881579 -0.000072084 -0.008725884 0.002461588 0.001164659 0.000483689 -0.001578371 0.000669924 0.001461673 0.000174677 -0.001831018 0.000466390 -0.000255545 -0.000593901 -0.000762412 -0.001738987 -0.000268584 0.000822835 0.000389345 0.001173652 -0.000920679 0.001141287 -0.001054305 0.000350031 0.001670326 0.000195881 -0.001670061 0.000435354 -0.002160671 -0.000234706 -0.001549266 0.000434286 -0.000799782 -0.000097887 -0.000525810 0.002018619 0.001244114 -0.000900179 -0.000952714 0.000865016 0.001830206 0.000854523 0.013950216 0.004802936 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1834.54615962142 -1834.54616448896 -0.000004867535 -1834.54616432596 0.000000162994 -1834.54616457597 -0.000000250002 -1834.54616458024 -0.000000004277 -1834.54616458199 -0.000000001744 -1834.54616458191 0.000000000078 -1834.54616458204 -0.000000000129 -1834.54616458201 0.000000000030 -1834.54616458210 -0.000000000090 -1834.54616458 10 1.828972824077e+03 -1.038805400456e+04 3.688683900594e+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) PT179824.800S Mon Sep 9 06:16:57 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 0.546399 -0.128774 -0.059555 -0.031305 0.097173 0.011144 -0.127151 -0.105471 -0.057492 -0.031072 0.060690 0.253008 -0.140887 -0.727849 0.431324 -0.000433 -0.281639 -0.463809 0.331552 -0.172348 -0.094540 -0.486122 -1.238419 0.087662 0.395874 -0.197333 -0.153222 0.188387 0.214638 0.203674 0.231851 0.152298 0.144571 0.142721 0.186244 0.165479 0.160751 0.165012 0.162955 0.164015 -0.00000 -89.09429 -24.73518 -24.73432 -24.72480 -19.18686 -19.18083 -19.15330 -19.15160 -19.13974 -14.39113 -14.33190 -14.33162 -14.32770 -10.39309 -10.32388 -10.32285 -10.29502 -10.28951 -10.27827 -10.26057 -10.23793 -10.23180 -10.22497 -10.22311 -10.21683 -10.21437 -10.20794 -8.15648 -6.11928 -6.11872 -6.11743 -1.30919 -1.26401 -1.25003 -1.15640 -1.12429 -1.11082 -1.07619 -1.04888 -1.02223 -0.98665 -0.92408 -0.91102 -0.89673 -0.80730 -0.79074 -0.77845 -0.76009 -0.74586 -0.73564 -0.71883 -0.68587 -0.66534 -0.64556 -0.63717 -0.61538 -0.60473 -0.59802 -0.59390 -0.59048 -0.57026 -0.55371 -0.54229 -0.53376 -0.52960 -0.52308 -0.51771 -0.50629 -0.50115 -0.49453 -0.48931 -0.48531 -0.47616 -0.47126 -0.46757 -0.46414 -0.45403 -0.45033 -0.44491 -0.44442 -0.43898 -0.43647 -0.43267 -0.42083 -0.41038 -0.40467 -0.40190 -0.38965 -0.38769 -0.37911 -0.37664 -0.36746 -0.36334 -0.36092 -0.34631 -0.33507 -0.31384 -0.30332 -0.30232 -0.29768 -0.29183 -0.28550 -0.27956 -0.27168 -0.09203 -0.05929 -0.04800 -0.03249 -0.01375 -0.00161 -0.00113 0.00510 0.00917 0.00988 0.01722 0.02304 0.02428 0.02929 0.03003 0.03219 0.03574 0.04162 0.04737 0.05335 0.05454 0.05662 0.06063 0.06245 0.06529 0.07336 0.07681 0.08084 0.08535 0.08833 0.08870 0.09393 0.09553 0.09992 0.10597 0.10880 0.10960 0.11269 0.11505 0.11954 0.12316 0.12811 0.13136 0.13436 0.13735 0.13874 0.14234 0.14637 0.14648 0.15009 0.15065 0.15309 0.15782 0.15988 0.16055 0.16455 0.17081 0.17103 0.17440 0.17917 0.18106 0.18141 0.18613 0.18724 0.19050 0.19332 0.20147 0.20231 0.20739 0.20958 0.21206 0.21427 0.21561 0.22301 0.22473 0.22741 0.22950 0.23189 0.23584 0.23856 0.24257 0.24739 0.25074 0.25230 0.25574 0.26131 0.26318 0.26529 0.27018 0.27394 0.27501 0.27943 0.28367 0.28804 0.28921 0.29147 0.29359 0.29823 0.30069 0.30176 0.30745 0.30880 0.31261 0.31519 0.31778 0.31959 0.32419 0.32613 0.33104 0.33173 0.33605 0.33685 0.34142 0.34604 0.35076 0.35251 0.35281 0.35569 0.36638 0.36911 0.37389 0.37728 0.38188 0.38295 0.38626 0.39151 0.39250 0.39680 0.39779 0.40093 0.40298 0.41110 0.41424 0.41650 0.42357 0.42972 0.43089 0.43426 0.44057 0.44374 0.44489 0.45176 0.45421 0.45949 0.46216 0.46400 0.47093 0.47804 0.48087 0.48598 0.49551 0.49699 0.50440 0.51363 0.51666 0.52428 0.53289 0.53902 0.54120 0.55069 0.55559 0.56100 0.56797 0.56991 0.57217 0.58952 0.59375 0.60117 0.60308 0.60601 0.61052 0.62061 0.62517 0.62855 0.63641 0.64837 0.65464 0.65963 0.66287 0.67349 0.67743 0.68642 0.69383 0.69768 0.70426 0.70907 0.71136 0.71489 0.72329 0.72929 0.73347 0.73733 0.74440 0.75231 0.75887 0.76843 0.77579 0.78112 0.78937 0.79359 0.79922 0.80448 0.80886 0.81472 0.82508 0.82961 0.83875 0.84847 0.85064 0.85592 0.87742 0.88140 0.89565 0.90719 0.91578 0.92393 0.92705 0.93059 0.94130 0.94846 0.95597 0.96500 0.97069 0.97773 0.98189 0.98668 0.99599 1.00758 1.00942 1.01835 1.02285 1.02947 1.03709 1.04129 1.04694 1.04934 1.06848 1.06988 1.07071 1.08196 1.08735 1.09191 1.10012 1.11397 1.12893 1.13574 1.14201 1.14746 1.15528 1.18097 1.18263 1.19309 1.19710 1.20288 1.21038 1.22644 1.23301 1.23954 1.24317 1.25241 1.25572 1.27167 1.27468 1.28935 1.29423 1.30916 1.31485 1.32028 1.33639 1.33873 1.35439 1.36005 1.36367 1.36753 1.37687 1.38607 1.39322 1.39620 1.40539 1.41187 1.42522 1.43313 1.43828 1.44282 1.45559 1.46223 1.46870 1.47468 1.48440 1.49413 1.50712 1.51027 1.51464 1.52349 1.53432 1.53565 1.54287 1.54571 1.54798 1.55891 1.55963 1.57563 1.58285 1.58316 1.59595 1.60830 1.60889 1.60970 1.62207 1.63609 1.64258 1.65208 1.66446 1.67506 1.67827 1.68487 1.69311 1.70560 1.71281 1.71848 1.72330 1.72637 1.73759 1.73981 1.74902 1.75182 1.76329 1.78754 1.79746 1.80658 1.81394 1.81709 1.82500 1.82907 1.84264 1.85023 1.85915 1.87518 1.88228 1.89184 1.89698 1.90122 1.90936 1.92663 1.93869 1.94642 1.97081 1.97370 1.97870 2.00086 2.00448 2.01583 2.02492 2.03154 2.03725 2.04776 2.05555 2.07043 2.08126 2.09791 2.10685 2.11333 2.12350 2.13152 2.14820 2.15011 2.17657 2.17909 2.19195 2.21003 2.21458 2.22757 2.23666 2.26423 2.28549 2.30786 2.34347 2.37491 2.39016 2.40085 2.40775 2.41515 2.41855 2.42496 2.44955 2.46456 2.48310 2.49219 2.51078 2.51355 2.52050 2.53108 2.53453 2.54221 2.56437 2.57143 2.59559 2.60224 2.60540 2.62253 2.65140 2.67302 2.68209 2.68845 2.69584 2.70226 2.71686 2.71954 2.72522 2.73019 2.73819 2.74560 2.75240 2.76293 2.76728 2.77716 2.78142 2.79722 2.80465 2.80890 2.81288 2.82053 2.82883 2.83775 2.84399 2.84844 2.85699 2.86157 2.87722 2.88249 2.88549 2.91431 2.92160 2.93588 2.95266 2.96212 2.98034 2.99512 3.01252 3.02414 3.04598 3.05099 3.05692 3.06382 3.08166 3.08576 3.11869 3.12436 3.14327 3.15217 3.16111 3.18170 3.19943 3.23304 3.24530 3.24876 3.27220 3.28221 3.34377 3.35447 3.37021 3.38305 3.40392 3.44431 3.44843 3.49761 3.52730 3.54110 3.58713 3.59015 3.60504 3.64455 3.65869 3.67125 3.70667 3.74073 3.74682 3.75767 3.76306 3.78255 3.78577 3.78727 3.79292 3.80131 3.80178 3.81516 3.81708 3.82340 3.85630 3.95067 3.96422 3.97150 3.98795 3.99707 4.00232 4.01979 4.02321 4.03743 4.05692 4.07206 4.08855 4.09789 4.11350 4.12208 4.14289 4.18876 4.31010 4.43787 4.44499 4.51173 4.52443 4.64699 4.82660 4.83152 4.90271 4.90897 4.94495 4.96518 5.01955 5.03273 5.08048 5.10951 5.12791 5.13362 5.18730 5.20173 5.23713 5.26036 5.32338 5.39272 5.42345 5.74530 5.77311 5.85944 6.31272 6.33120 6.34689 6.35353 6.40769 6.47578 6.51767 6.74984 6.76677 8.24654 17.41887 17.44702 17.56168 23.57059 23.61361 23.82163 23.83051 23.87756 23.90314 23.90795 23.92500 23.93749 23.95600 23.97567 24.03031 24.05795 24.15591 35.53712 35.57724 35.69173 35.70364 49.88997 49.92542 49.93592 49.98228 50.00475 66.74091 66.77309 66.80275 189.37664 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 0.516158 -0.128251 -0.062397 -0.030502 0.097030 0.016478 -0.132396 -0.112977 -0.071361 -0.048133 0.081301 0.263231 -0.099740 -0.650699 0.501327 -0.079727 -0.243870 -0.430855 0.326610 -0.167063 -0.144327 -0.514352 -1.112197 0.040936 0.264694 -0.200724 -0.190498 0.191924 0.207070 0.207060 0.234289 0.156625 0.147514 0.146070 0.194949 0.167546 0.161729 0.167135 0.164007 0.166387 -0.00000 3.80851242e-01 -7.66738607e-01 -1.81578217e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9680 -1.9489 -4.6153 5.1025 -147.9288 -159.2368 -160.2837 -9.6628 0.8859 1.1651 7.8876 -3.4203 -4.4673 -9.6628 0.8859 1.1651 10.6968 31.3639 -72.2200 30.6112 -46.1657 -29.1566 -12.3535 27.7698 17.0269 -43.7300 -5587.3704 -3326.2670 -1856.9329 83.1739 78.1161 -121.0794 3.3044 24.2233 56.2678 -1359.1788 -1143.5128 -801.8675 66.6845 -24.9746 36.9200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.5461646 3.637E-9 1.854E-5 9.5091901,-6.5125706,-2.9966195,-2.7432195,0.4638753,-0.2970184 C01 [X(C14H13F3N4O5S1)] 0.7810518 0.0336297 -1.8490072 0.000026980 -0.000005636 -0.000041908 -0.000014984 -0.000010802 0.000003535 0.000017070 -0.000031996 -0.000025499 -0.000024178 0.000007796 -0.000015727 -0.000006413 0.000007599 -0.000014756 0.000014804 -0.000009606 0.000007257 0.000002019 -0.000009648 0.000004765 0.000026329 -0.000001756 -0.000014510 0.000006250 0.000022398 0.000007632 0.000008132 0.000031022 0.000045472 -0.000049423 0.000031362 0.000005468 0.000019818 -0.000002190 -0.000036577 0.000045307 0.000026653 0.000018938 -0.000024529 0.000021950 -0.000003773 -0.000007457 -0.000030897 -0.000007222 0.000016692 0.000012031 -0.000004344 0.000011013 0.000000225 0.000005827 -0.000020605 0.000004621 0.000063830 0.000005041 -0.000003598 0.000003624 0.000002424 0.000024190 0.000004513 -0.000014768 0.000014491 -0.000010099 -0.000008342 -0.000010389 0.000012306 0.000037263 -0.000001168 -0.000009282 -0.000074427 -0.000045837 0.000020428 0.000008028 -0.000049592 -0.000011384 0.000003924 0.000015026 0.000007072 -0.000012481 0.000001418 -0.000005564 0.000005275 0.000002988 0.000000314 -0.000000387 -0.000001859 0.000000621 -0.000003549 -0.000001324 0.000001569 0.000001356 0.000004168 -0.000003944 0.000003986 -0.000002373 -0.000001978 0.000000038 -0.000001656 0.000002581 0.000000403 -0.000002026 -0.000002674 -0.000006603 -0.000006183 0.000002663 -0.000003244 -0.000002781 -0.000003062 0.000000135 0.000000734 0.000001415 0.000005866 0.000001503 -0.000001480 -0.000000375 0.000002008 -0.000003363 0.000003611 -0.000000865 -0.000002682 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:.2334,1.7156,.5932;3.2558,.9188,-1.3858;1.0807,4.1887,.9594;2.6794,2.6871,.8274;.4366,1.1997,1.9337;-1.0357,2.2617,.1291;.0017,-2.437,2.2764;-4.0181,.3042,.5403;-2.2385,-2.2902,-2.728;.6805,.5132,-.4926;-1.0685,-2.0101,-.8288;-2.0225,-.7561,.9517;-3.2012,-.9899,-1.0998;1.7364,-.3759,-.1257;1.5104,-1.4757,.7169;3.0329,-.1541,-.5871;.3391,.6642,-1.921;1.4974,3.0818,.3127;2.5822,-2.2907,1.0907;.1498,-1.8248,1.2451;4.0959,-.9728,-.2525;3.8612,-2.0486,.6022;-1.0647,-1.491,.3918;-3.0491,-.4991,.1384;-2.1946,-1.7453,-1.515;-3.8514,.9716,1.8139;-3.4149,-2.0562,-3.5271;1.1006,1.2239,-2.4683;-.6253,1.1625,-2.0001;.2511,-.3386,-2.3378;1.5917,3.2755,-.7584;2.387,-3.1196,1.759;5.0806,-.7489,-.6427;4.6824,-2.6957,.8855;-2.9594,1.5972,1.7881;-3.7709,.2429,2.6206;-4.748,1.577,1.9253;-4.3034,-2.442,-3.0251;-3.2332,-2.5944,-4.4548;-3.5461,-.9898,-3.7167; Gaussian 16 GINC-DEPAZ10 ALCAMI Optimization triafamone CONF8 gas 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:.2334,1.7156,.5932;3.2558,.9188,-1.3858;1.0807,4.1887,.9594;2.6794,2.6871,.8274;.4366,1.1997,1.9337;-1.0357,2.2617,.1291;.0017,-2.437,2.2764;-4.0181,.3042,.5403;-2.2385,-2.2902,-2.728;.6805,.5132,-.4926;-1.0685,-2.0101,-.8288;-2.0225,-.7561,.9517;-3.2012,-.9899,-1.0998;1.7364,-.3759,-.1257;1.5104,-1.4757,.7169;3.0329,-.1541,-.5871;.3391,.6642,-1.921;1.4974,3.0818,.3127;2.5822,-2.2907,1.0907;.1498,-1.8248,1.2451;4.0959,-.9728,-.2525;3.8612,-2.0486,.6022;-1.0647,-1.491,.3918;-3.0491,-.4991,.1384;-2.1946,-1.7453,-1.515;-3.8514,.9716,1.8139;-3.4149,-2.0562,-3.5271;1.1006,1.2239,-2.4683;-.6253,1.1625,-2.0001;.2511,-.3386,-2.3378;1.5917,3.2755,-.7584;2.387,-3.1196,1.759;5.0806,-.7489,-.6427;4.6824,-2.6957,.8855;-2.9594,1.5973,1.7881;-3.7709,.2429,2.6206;-4.748,1.577,1.9253;-4.3034,-2.442,-3.0251;-3.2332,-2.5944,-4.4548;-3.5461,-.9898,-3.7167; Optimization triafamone CONF8 gas 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 1.4507 1.4575 1.6806 1.8823 1.356 1.3479 1.3482 1.2084 1.3213 1.4474 1.3305 1.4412 1.4283 1.4764 1.3264 1.3451 1.3308 1.3347 1.3405 1.3252 1.4038 1.3939 1.3973 1.5007 1.3828 1.0921 1.0884 1.0896 1.0926 1.3903 1.0825 1.5214 1.3939 1.0826 1.0832 1.0898 1.0901 1.0876 1.0909 1.0879 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 123.3319 107.7765 107.5593 107.1003 105.3852 104.1455 117.6162 117.7668 118.4297 119.3624 118.8927 113.2545 113.8021 114.3248 121.5296 120.2318 118.2316 119.6073 122.6443 117.7485 118.2788 118.9862 122.7315 112.0912 108.7874 107.1329 110.2896 109.6566 108.781 108.4805 108.624 109.4322 109.1643 110.5753 110.5145 120.6683 118.2584 121.0692 121.9649 119.4684 118.379 118.4166 119.3141 122.2574 120.3102 120.0989 119.5908 126.9575 115.6272 117.374 119.7201 114.8574 125.422 114.3364 119.6086 126.0353 109.7636 110.5762 104.5875 109.924 110.9509 110.9304 110.6271 104.8437 110.6866 110.7 109.1236 110.8173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -32.3199 168.4527 -166.9368 33.8357 81.7298 -77.4976 -76.9845 41.5629 162.2959 56.2383 174.7857 -64.4813 168.8114 -72.6412 48.0918 5.6744 -174.0637 60.1473 -61.2964 179.2326 179.8465 -1.6726 -60.1726 -179.5452 60.9122 80.8662 -98.1527 -119.8074 61.1738 87.0335 -35.2002 -152.6344 -72.0977 165.6686 48.2344 -0.9617 176.6217 -178.0689 3.5645 -2.8443 179.6093 -174.9287 4.7797 177.096 -2.6249 179.7814 -1.9303 -177.5973 2.392 1.4406 -178.5702 -0.0416 179.274 -179.0924 0.2233 -2.0896 178.6432 177.9206 -1.3466 -154.2258 30.7804 25.7636 -149.2302 178.0684 -0.7034 -1.2425 179.9856 1.0599 -179.0211 -179.6937 0.2253 -118.4464 59.3791 56.6757 -125.4988 0.5912 -179.3282 179.3249 -0.5945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00225 0.00453 0.00472 0.00553 0.00894 0.00932 0.01399 0.01517 0.01605 0.01687 0.01750 0.01827 0.01931 0.02160 0.02260 0.02405 0.02550 0.02766 0.02821 0.03547 0.04018 0.04171 0.05502 0.05917 0.06170 0.06253 0.06710 0.07177 0.07761 0.08306 0.08335 0.08443 0.08447 0.09028 0.09758 0.10452 0.10656 0.11705 0.12257 0.12312 0.12720 0.12808 0.12894 0.14250 0.15220 0.15762 0.16923 0.17574 0.17881 0.17987 0.18117 0.18426 0.18762 0.18779 0.18836 0.18944 0.19139 0.19169 0.19775 0.20202 0.20591 0.21676 0.22182 0.22933 0.23952 0.24051 0.24316 0.24860 0.25641 0.27116 0.27680 0.28315 0.29921 0.30718 0.31313 0.31598 0.33382 0.33614 0.33701 0.33883 0.34039 0.34193 0.34388 0.34549 0.34601 0.34684 0.35086 0.35688 0.35812 0.35892 0.35987 0.36269 0.36393 0.36956 0.38313 0.38893 0.41948 0.42584 0.44398 0.44681 0.44985 0.45945 0.47650 0.51624 0.52093 0.54590 0.55446 0.59539 0.60319 0.62090 0.64185 0.84675 0.94471 Angle between quadratic step and forces= 72.35 degrees. 1 2 0.00061101 0.00000020 0.00000009 0.00000001 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 2.74138 2.75424 3.17597 3.55703 2.56245 2.54711 2.54775 2.28357 2.49690 2.73528 2.51432 2.72343 2.69903 2.78999 2.50654 2.54188 2.51477 2.52225 2.53321 2.50435 2.65270 2.63418 2.64057 2.83593 2.61308 2.06369 2.05670 2.05900 2.06464 2.62731 2.04567 2.87496 2.63412 2.04585 2.04699 2.05950 2.05999 2.05530 2.06155 2.05574 2.06191 2.15255 1.88105 1.87726 1.86925 1.83932 1.81768 2.05279 2.05542 2.06699 2.08327 2.07507 1.97666 1.98622 1.99534 2.12109 2.09844 2.06353 2.08754 2.14055 2.05510 2.06435 2.07670 2.14207 1.95636 1.89870 1.86982 1.92492 1.91387 1.89859 1.89334 1.89585 1.90995 1.90528 1.92990 1.92884 2.10606 2.06400 2.11306 2.12869 2.08512 2.06610 2.06676 2.08242 2.13379 2.09981 2.09612 2.08725 2.21583 2.01808 2.04856 2.08951 2.00464 2.18903 1.99555 2.08756 2.19973 1.91574 1.92992 1.82540 1.91854 1.93646 1.93610 1.93081 1.82987 1.93185 1.93208 1.90457 1.93413 -0.56409 2.94005 -2.91360 0.59055 1.42645 -1.35259 -1.34363 0.72541 2.83260 0.98154 3.05059 -1.12541 2.94631 -1.26783 0.83936 0.09904 -3.03798 1.04977 -1.06982 3.12820 3.13891 -0.02919 -1.05021 -3.13365 1.06312 1.41138 -1.71309 -2.09103 1.06768 1.51902 -0.61436 -2.66397 -1.25834 2.89146 0.84185 -0.01679 3.08263 -3.10789 0.06221 -0.04964 3.13477 -3.05308 0.08342 3.09091 -0.04581 3.13778 -0.03369 -3.09966 0.04175 0.02514 -3.11664 -0.00073 3.12892 -3.12575 0.00390 -0.03647 3.11791 3.10530 -0.02350 -2.69175 0.53722 0.44966 -2.60456 3.10788 -0.01228 -0.02169 3.14134 0.01850 -3.12451 -3.13625 0.00393 -2.06728 1.03636 0.98918 -2.19037 0.01032 -3.12987 3.12981 -0.01038 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00004 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -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 0.00001 -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 -0.00002 -0.00029 -0.00026 -0.00006 -0.00011 -0.00004 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00005 0.00002 -0.00001 -0.00008 -0.00004 0.00001 -0.00007 0.00000 0.00003 0.00002 0.00002 -0.00007 -0.00003 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00002 -0.00008 0.00011 0.00004 0.00001 0.00028 0.00006 -0.00018 0.00009 0.00007 0.00008 0.00014 -0.00012 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00006 0.00001 0.00001 0.00004 0.00006 -0.00005 0.00008 0.00004 -0.00004 0.00002 -0.00006 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00000 0.00001 -0.00001 -0.00008 0.00014 -0.00006 0.00002 0.00005 -0.00007 0.00007 -0.00000 -0.00008 0.00003 -0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00004 -0.00002 0.00052 0.00008 0.00055 0.00011 0.00058 0.00014 0.00074 0.00083 0.00079 0.00065 0.00074 0.00070 0.00069 0.00078 0.00073 -0.00017 0.00036 -0.00066 -0.00066 -0.00063 -0.00004 -0.00031 0.00046 0.00044 0.00047 0.00000 -0.00038 0.00049 0.00010 0.00059 0.00057 0.00063 0.00005 0.00004 0.00009 0.00006 -0.00007 -0.00032 -0.00003 0.00008 0.00021 0.00032 -0.00027 -0.00027 0.00029 0.00018 -0.00012 -0.00028 -0.00042 0.00010 -0.00005 0.00012 0.00031 -0.00026 -0.00006 -0.00008 -0.00003 0.00006 0.00011 0.00030 0.00042 0.00016 0.00028 0.00020 0.00015 0.00000 -0.00004 0.00002 0.00010 -0.00003 0.00005 -0.00026 -0.00038 -0.00038 -0.00050 0.00002 -0.00006 0.00007 -0.00001 -0.00002 -0.00002 -0.00029 -0.00026 -0.00006 -0.00011 -0.00004 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00005 0.00002 -0.00001 -0.00008 -0.00004 0.00001 -0.00007 0.00000 0.00003 0.00002 0.00002 -0.00007 -0.00003 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00002 -0.00008 0.00011 0.00004 0.00001 0.00028 0.00006 -0.00018 0.00009 0.00007 0.00008 0.00014 -0.00012 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00006 0.00001 0.00001 0.00004 0.00006 -0.00005 0.00008 0.00004 -0.00004 0.00002 -0.00006 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00000 0.00001 -0.00001 -0.00008 0.00014 -0.00006 0.00002 0.00005 -0.00007 0.00007 -0.00000 -0.00008 0.00003 -0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00004 -0.00002 0.00052 0.00008 0.00055 0.00011 0.00058 0.00014 0.00074 0.00083 0.00079 0.00065 0.00074 0.00070 0.00069 0.00078 0.00073 -0.00017 0.00036 -0.00066 -0.00066 -0.00063 -0.00004 -0.00031 0.00046 0.00044 0.00047 0.00000 -0.00038 0.00049 0.00010 0.00059 0.00057 0.00063 0.00005 0.00004 0.00009 0.00006 -0.00007 -0.00032 -0.00003 0.00008 0.00021 0.00032 -0.00027 -0.00027 0.00029 0.00018 -0.00012 -0.00028 -0.00042 0.00010 -0.00005 0.00012 0.00031 -0.00026 -0.00006 -0.00008 -0.00003 0.00006 0.00011 0.00030 0.00042 0.00016 0.00028 0.00020 0.00015 0.00000 -0.00004 0.00002 0.00010 -0.00003 0.00005 -0.00026 -0.00038 -0.00038 -0.00050 0.00002 -0.00006 0.00007 -0.00001 2.74136 2.75422 3.17567 3.55676 2.56239 2.54700 2.54771 2.28359 2.49686 2.73531 2.51429 2.72347 2.69898 2.79002 2.50652 2.54180 2.51473 2.52227 2.53314 2.50435 2.65273 2.63420 2.64059 2.83586 2.61305 2.06369 2.05670 2.05900 2.06468 2.62728 2.04567 2.87494 2.63416 2.04584 2.04699 2.05947 2.05999 2.05531 2.06153 2.05574 2.06191 2.15251 1.88105 1.87728 1.86928 1.83924 1.81779 2.05283 2.05543 2.06727 2.08333 2.07489 1.97675 1.98629 1.99542 2.12123 2.09832 2.06352 2.08756 2.14053 2.05510 2.06433 2.07675 2.14205 1.95631 1.89871 1.86983 1.92495 1.91392 1.89853 1.89342 1.89588 1.90991 1.90530 1.92984 1.92881 2.10604 2.06404 2.11304 2.12868 2.08510 2.06612 2.06679 2.08245 2.13374 2.09981 2.09614 2.08724 2.21575 2.01821 2.04850 2.08953 2.00469 2.18896 1.99561 2.08756 2.19966 1.91577 1.92987 1.82540 1.91855 1.93646 1.93609 1.93079 1.82987 1.93181 1.93210 1.90460 1.93411 -0.56357 2.94013 -2.91305 0.59065 1.42704 -1.35245 -1.34289 0.72624 2.83338 0.98219 3.05133 -1.12471 2.94700 -1.26705 0.84009 0.09886 -3.03763 1.04911 -1.07049 3.12757 3.13888 -0.02950 -1.04975 -3.13321 1.06359 1.41138 -1.71347 -2.09055 1.06779 1.51961 -0.61379 -2.66334 -1.25829 2.89150 0.84194 -0.01673 3.08256 -3.10821 0.06218 -0.04956 3.13498 -3.05276 0.08315 3.09064 -0.04552 3.13796 -0.03381 -3.09993 0.04133 0.02524 -3.11668 -0.00061 3.12923 -3.12601 0.00384 -0.03655 3.11789 3.10536 -0.02339 -2.69145 0.53764 0.44982 -2.60428 3.10808 -0.01212 -0.02168 3.14130 0.01852 -3.12440 -3.13628 0.00398 -2.06754 1.03598 0.98880 -2.19087 0.01034 -3.12993 3.12988 -0.01039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.002618 0.000611 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.426554e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3035.9069432867 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 -0.0558279805 0.000000 3.699501 0.000000 2.639742 4.574158 0.000000 2.642273 2.890938 2.197169 0.000000 1.450675 4.364155 3.209031 2.909680 0.000000 1.457480 4.745055 2.980255 3.803998 2.559748 0.000000 4.486718 5.938185 6.840905 5.960398 3.678628 5.269228 0.000000 4.479903 7.549615 6.423578 7.114512 4.752678 3.590996 5.165897 0.000000 5.760840 6.502804 8.160307 7.848596 6.408447 5.507291 5.484884 4.536553 0.000000 1.680650 2.755785 3.972089 3.234760 2.533328 2.527720 4.102615 4.815324 4.623541 0.000000 4.194974 5.252431 6.800133 6.233255 4.494439 4.378064 3.311990 3.991359 2.248251 3.088558 0.000000 3.365557 6.010791 5.837922 5.829170 3.291993 3.279924 2.945719 2.296943 3.992548 3.317147 2.377545 0.000000 4.688470 6.739220 7.027954 7.198263 5.218258 4.095379 4.873495 2.243199 2.295415 4.206598 2.379692 2.377497 0.000000 2.673968 2.360678 4.737350 3.343617 2.900523 3.834910 3.609297 5.832649 5.122163 1.428264 3.321474 3.928666 5.070039 0.000000 3.439592 3.633336 5.685851 4.325292 3.129215 4.560385 2.373292 5.810690 5.156095 2.471308 3.053747 3.613135 5.073050 1.403751 0.000000 3.567358 1.355992 5.006188 3.193461 3.863652 4.785687 4.753872 7.155234 6.077380 2.447017 4.508282 5.318589 6.310723 1.393948 2.401008 0.000000 2.727211 2.976260 4.611757 4.137920 3.892964 2.940264 5.229661 5.017259 4.003037 1.476401 3.213496 3.980843 3.993011 2.501483 3.593019 3.115361 0.000000 1.882297 3.264348 1.347874 1.348213 2.700945 2.668893 6.045701 6.179582 7.215436 2.813155 5.815072 5.246721 6.375780 3.493626 4.575489 3.693072 3.489429 0.000000 4.670611 4.109396 6.652311 4.985707 4.182956 5.893927 2.843696 7.113395 6.149951 3.739616 4.134067 4.855677 6.319659 2.420994 1.397330 2.753696 4.778393 5.535872 0.000000 3.600896 4.908749 6.091813 5.189488 3.115192 4.398958 1.208415 4.732984 4.659012 2.960975 2.412355 2.438696 4.174325 2.548601 1.500711 3.802650 4.031783 5.173060 2.481399 0.000000 4.781348 2.359681 6.099163 4.070303 4.784269 6.077900 5.030083 8.252009 6.927386 3.732344 5.298953 6.239524 7.346124 2.437134 2.806616 1.382784 4.424586 4.848859 2.414975 4.305809 0.000000 5.227833 3.622714 6.838257 4.886162 4.904299 6.540836 4.224891 8.223301 6.953801 4.228241 5.133310 6.034117 7.341329 2.800461 2.422258 2.385289 5.111855 5.656218 1.390312 3.773268 1.393919 0.000000 3.465159 5.256692 6.097779 5.627060 3.445459 3.761973 2.362970 3.459412 3.427842 2.800771 1.326401 1.330759 2.653440 3.058887 2.595578 4.419874 3.458962 5.242213 3.798373 1.521362 5.226352 4.961777 0.000000 3.985791 6.639677 6.301203 6.591086 4.273155 3.417031 4.199237 1.321305 3.475835 3.915743 2.672355 1.334719 1.340516 4.794346 4.698730 6.134837 4.132137 5.790030 5.985688 3.635326 7.171341 7.097075 2.232949 0.000000 4.724133 6.068026 7.215445 6.992067 5.243143 4.483573 4.435849 3.427825 1.330521 3.796394 1.345106 2.663211 1.325247 4.388422 4.333765 5.542571 3.520019 6.346105 5.468577 3.622289 6.462308 6.422440 2.231025 2.239818 0.000000 4.327717 7.794428 5.950288 6.824028 4.295786 3.525766 5.165117 1.447448 5.819794 5.105715 4.859950 2.659577 3.572053 6.066377 5.995204 7.377366 5.621785 5.942749 7.249621 4.914620 8.438594 8.371025 3.981523 2.369396 4.605216 0.000000 6.671771 7.611367 8.907147 8.865659 7.433393 6.137791 6.745173 4.741227 1.441180 5.708067 3.576087 4.867033 2.659779 6.397499 6.527356 7.337247 4.906385 8.079234 7.572535 5.961028 8.264868 8.366118 4.604388 3.999211 2.373590 6.154993 0.000000 3.219702 2.431020 4.532019 3.936371 4.451879 3.519564 6.092764 6.008172 4.854495 2.141278 4.225158 5.036923 5.027787 2.907173 4.195407 3.028513 1.092057 3.368032 5.216693 4.897747 4.325183 5.268637 4.498762 5.194562 4.536883 6.551559 5.680608 0.000000 2.787183 3.936899 4.563651 4.608653 4.074811 2.431139 5.624724 4.324542 3.879907 2.097448 3.410870 3.787691 3.475418 3.384886 4.347802 4.136683 1.088361 3.679529 5.636048 4.478397 5.468327 6.100112 3.599309 3.634442 3.339675 4.999120 4.524763 1.789250 0.000000 3.579186 3.393464 5.661801 5.006986 4.543847 3.808298 5.074983 5.188661 3.187319 2.077191 2.610011 4.020435 3.724872 2.664743 3.494241 3.292048 1.089577 4.503135 4.582445 3.880167 4.419633 4.959885 3.241818 4.128941 2.938879 5.981904 4.219420 1.783333 1.770673 0.000000 2.470852 2.952500 2.011351 2.010915 3.590320 2.952738 6.661128 6.479545 7.037590 2.920857 5.917747 5.678119 6.425075 3.708678 4.975691 3.724084 3.120824 1.092561 5.948330 5.666245 4.957307 5.945436 5.576589 6.048894 6.333829 6.446074 7.820401 2.715551 3.304804 4.165809 0.000000 5.420005 5.191613 7.467025 5.888261 4.742503 6.582595 2.534518 7.364342 6.497444 4.602053 4.457344 5.067727 6.628485 3.391620 2.134645 3.836048 5.661588 6.429702 1.082524 2.635463 3.402204 2.158299 4.054122 6.248615 5.796506 7.460520 7.920538 6.196053 6.445225 5.392527 6.918625 0.000000 5.576447 2.581357 6.553241 4.442222 5.656985 6.860693 6.096413 9.235518 7.764922 4.579982 6.279863 7.279862 8.297909 3.404468 3.888794 2.133078 5.110070 5.331692 3.409322 5.388301 1.082615 2.173919 6.275752 8.170982 7.394796 9.422096 9.066522 4.802682 6.168706 5.134803 5.327485 4.317801 0.000000 6.272046 4.500954 7.769907 5.743718 5.856569 7.605589 4.889849 9.209613 7.818004 5.311411 6.039977 6.980108 8.306765 3.883679 3.402640 3.368842 6.166825 6.622101 2.148684 4.629442 2.146526 1.083219 5.892681 8.072138 7.345706 9.334699 9.243669 6.280214 7.168233 5.965066 6.921733 2.492224 2.506790 0.000000 3.411147 7.011648 4.870858 5.822965 3.422350 2.625749 5.028069 2.085589 6.002345 4.430138 4.841203 2.667575 3.884805 5.441192 5.529084 6.679586 5.050619 4.923822 6.805312 4.655436 7.781164 7.824296 3.882913 2.669193 4.761138 1.089840 6.465809 5.894090 4.470834 5.574766 5.478495 7.129830 8.720986 8.811440 0.000000 4.723696 8.116781 6.470474 7.127106 4.369266 4.214778 4.640272 2.095832 6.113332 5.438740 4.927199 2.615364 3.960504 6.185032 5.871138 7.532469 6.139695 6.414087 7.008661 4.641060 8.462755 8.220295 3.911194 2.689430 4.851889 1.090100 6.573165 7.112694 5.664959 6.410894 7.026478 7.068856 9.485854 9.116101 1.784873 0.000000 5.158313 8.686652 6.459744 7.589734 5.198393 4.180473 6.228585 2.017675 6.550345 6.037146 5.830261 3.717550 4.258263 7.075874 7.067423 8.357739 6.442549 6.623451 8.329973 6.002048 9.458283 9.434762 5.033048 3.223335 5.421584 1.087620 6.686265 7.323564 5.707724 6.843572 7.090763 8.543750 10.421462 10.405303 1.793974 1.793967 0.000000 7.138571 8.433399 9.424963 9.481955 7.766567 6.538437 6.829286 4.509485 2.091614 6.323416 3.933816 4.884602 2.651474 7.010962 6.981138 8.062194 5.693852 8.677691 8.023330 6.200520 8.966231 8.942720 4.803018 3.918605 2.685606 5.939081 1.090924 6.553692 5.250803 5.063502 8.519341 8.252775 9.828597 9.803130 6.425650 6.274265 6.391935 0.000000 7.488359 7.991736 9.691948 9.526510 8.287135 7.030176 7.469802 5.828363 2.015862 6.377586 4.263284 5.837412 3.719130 6.954114 7.106311 7.757473 5.458968 8.793634 8.041365 6.672774 8.602594 8.729357 5.423084 5.051891 3.231416 7.238470 1.087852 6.107966 5.190485 4.659446 8.449815 8.394872 9.330463 9.549133 7.524610 7.642072 7.771864 1.792350 0.000000 6.338663 7.439162 8.371968 8.539590 7.251455 5.627129 7.113246 4.474339 2.092492 5.524332 3.939555 4.916303 2.639568 6.416924 6.742511 7.333229 4.588594 7.632260 7.896812 6.243137 8.390540 8.639581 4.825838 3.917846 2.691620 5.876043 1.091117 5.296258 4.013752 4.091933 7.303516 8.349948 9.161218 9.581182 6.110686 6.460023 6.313924 1.777799 1.793777 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:.8985,1.5868,-.0172;3.0636,-.7755,-1.8661;2.5529,3.5744,-.5469;3.5242,1.6177,-.3112;1.1768,1.4238,1.3972;-.1901,2.4093,-.5296;-.3355,-1.5533,2.9405;-3.5079,1.8771,.7371;-3.3222,-1.9825,-1.6398;.7167,.0549,-.6842;-1.7838,-1.6385,-.0368;-1.9221,.3168,1.3087;-3.4827,-.0248,-.4521;1.4783,-1.021,-.1342;1.0749,-1.6828,1.0361;2.6633,-1.4266,-.746;.1757,-.0799,-2.0512;2.4577,2.2598,-.8289;1.8765,-2.6967,1.5671;-.1978,-1.3483,1.7576;3.4481,-2.4514,-.25;3.0466,-3.0854,.9247;-1.3789,-.8418,.9433;-2.9463,.6971,.5419;-2.8734,-1.1797,-.6784;-2.8941,2.7604,1.7057;-4.4899,-1.5637,-2.3735;.9574,-.0129,-2.8108;-.5723,.6946,-2.2101;-.3097,-1.0537,-2.1098;2.4027,2.1018,-1.9086;1.5558,-3.1772,2.4826;4.3584,-2.7212,-.7702;3.6529,-3.8832,1.336;-1.8702,2.9821,1.4053;-2.9004,2.306,2.6965;-3.5082,3.6578,1.6858;-5.3419,-1.4421,-1.7032;-4.6729,-2.3645,-3.0867;-4.3033,-.6204,-2.8892; 0.2486546 0.1625700 0.1331714 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= 1.10D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.30D-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= 700 699 700 700 700 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.54616458210 -1834.54616458218 -0.000000000078 -1834.54616458 2 1.828972823994e+03 -1.038805400456e+04 3.688683900675e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.92% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 2.26D+02 4.53D+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= 8.28D+01 1.37D+00. 120 vectors produced by pass 2 Test12= 5.97D-14 1.00D-09 XBig12= 8.04D-01 1.03D-01. 120 vectors produced by pass 3 Test12= 5.97D-14 1.00D-09 XBig12= 6.02D-03 6.66D-03. 120 vectors produced by pass 4 Test12= 5.97D-14 1.00D-09 XBig12= 2.35D-05 3.99D-04. 115 vectors produced by pass 5 Test12= 5.97D-14 1.00D-09 XBig12= 4.33D-08 1.30D-05. 63 vectors produced by pass 6 Test12= 5.97D-14 1.00D-09 XBig12= 6.69D-11 7.09D-07. 5 vectors produced by pass 7 Test12= 5.97D-14 1.00D-09 XBig12= 9.78D-14 2.97D-08. 2 vectors produced by pass 8 Test12= 5.97D-14 1.00D-09 XBig12= 1.01D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 785 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.281 -30.148 228.079 5.061 -0.268 208.126 345.005 -52.021 350.261 -0.163 -6.494 358.697 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123544.200S Mon Sep 9 10:39:27 2024 -89.09429 -24.73518 -24.73432 -24.72480 -19.18686 -19.18083 -19.15330 -19.15160 -19.13974 -14.39113 -14.33190 -14.33162 -14.32770 -10.39309 -10.32388 -10.32285 -10.29502 -10.28951 -10.27827 -10.26057 -10.23793 -10.23180 -10.22497 -10.22311 -10.21683 -10.21437 -10.20794 -8.15648 -6.11928 -6.11872 -6.11743 -1.30919 -1.26401 -1.25003 -1.15640 -1.12429 -1.11082 -1.07619 -1.04888 -1.02223 -0.98665 -0.92408 -0.91102 -0.89673 -0.80730 -0.79074 -0.77845 -0.76009 -0.74586 -0.73564 -0.71883 -0.68587 -0.66534 -0.64556 -0.63717 -0.61538 -0.60473 -0.59802 -0.59390 -0.59048 -0.57026 -0.55371 -0.54229 -0.53376 -0.52960 -0.52308 -0.51771 -0.50629 -0.50115 -0.49453 -0.48931 -0.48531 -0.47616 -0.47126 -0.46757 -0.46414 -0.45403 -0.45033 -0.44491 -0.44442 -0.43898 -0.43647 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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 0.516158 -0.128251 -0.062397 -0.030502 0.097030 0.016478 -0.132396 -0.112977 -0.071361 -0.048133 0.081301 0.263230 -0.099740 -0.650699 0.501327 -0.079727 -0.243870 -0.430855 0.326610 -0.167063 -0.144327 -0.514352 -1.112197 0.040936 0.264694 -0.200724 -0.190498 0.191924 0.207070 0.207060 0.234289 0.156625 0.147514 0.146070 0.194949 0.167546 0.161729 0.167135 0.164007 0.166387 -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 0.516158 -0.128251 -0.062397 -0.030502 0.097030 0.016478 -0.132396 -0.112977 -0.071361 -0.048133 0.081301 0.263230 -0.099740 -0.650699 0.501327 -0.079727 0.362184 -0.196567 0.483235 -0.167063 0.003188 -0.368281 -1.112197 0.040936 0.264694 0.323500 0.307031 0.00000 3.80851247e-01 -7.66738868e-01 -1.81578235e+00 2.45281347e+02 -3.01483410e+01 2.28078790e+02 5.06057618e+00 -2.67652266e-01 2.08126138e+02 -2.9996 -0.0021 -0.0011 0.0006 2.9381 4.0090 23.9957 35.2621 44.8255 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 23.9929 35.2592 44.8248 48.2287 51.4217 61.6318 89.1839 105.5975 109.7699 121.0991 132.3050 138.8672 157.6386 175.2705 178.2649 188.4457 195.6281 208.2916 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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 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:.2334,1.7156,.5932;3.2558,.9188,-1.3858;1.0807,4.1887,.9594;2.6794,2.6871,.8274;.4366,1.1997,1.9337;-1.0357,2.2617,.1291;.0017,-2.437,2.2764;-4.0181,.3042,.5403;-2.2385,-2.2902,-2.728;.6805,.5132,-.4926;-1.0685,-2.0101,-.8288;-2.0225,-.7561,.9517;-3.2012,-.9899,-1.0998;1.7364,-.3759,-.1257;1.5104,-1.4757,.7169;3.0329,-.1541,-.5871;.3391,.6642,-1.921;1.4974,3.0818,.3127;2.5822,-2.2907,1.0907;.1498,-1.8248,1.2451;4.0959,-.9728,-.2525;3.8612,-2.0486,.6022;-1.0647,-1.491,.3918;-3.0491,-.4991,.1384;-2.1946,-1.7453,-1.515;-3.8514,.9716,1.8139;-3.4149,-2.0562,-3.5271;1.1006,1.2239,-2.4683;-.6253,1.1625,-2.0001;.2511,-.3386,-2.3378;1.5917,3.2755,-.7584;2.387,-3.1196,1.759;5.0806,-.7489,-.6427;4.6824,-2.6957,.8855;-2.9594,1.5973,1.7881;-3.7709,.2429,2.6206;-4.748,1.577,1.9253;-4.3034,-2.442,-3.0251;-3.2332,-2.5944,-4.4548;-3.5461,-.9898,-3.7167; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triafamone CONF8 gas 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 3035.9069432867 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 -0.0558279805 0.000000 3.699501 0.000000 2.639742 4.574158 0.000000 2.642273 2.890938 2.197169 0.000000 1.450675 4.364155 3.209031 2.909680 0.000000 1.457480 4.745055 2.980255 3.803998 2.559748 0.000000 4.486718 5.938185 6.840905 5.960398 3.678628 5.269228 0.000000 4.479903 7.549615 6.423578 7.114512 4.752678 3.590996 5.165897 0.000000 5.760840 6.502804 8.160307 7.848596 6.408447 5.507291 5.484884 4.536553 0.000000 1.680650 2.755785 3.972089 3.234760 2.533328 2.527720 4.102615 4.815324 4.623541 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7.467025 5.888261 4.742503 6.582595 2.534518 7.364342 6.497444 4.602053 4.457344 5.067727 6.628485 3.391620 2.134645 3.836048 5.661588 6.429702 1.082524 2.635463 3.402204 2.158299 4.054122 6.248615 5.796506 7.460520 7.920538 6.196053 6.445225 5.392527 6.918625 0.000000 5.576447 2.581357 6.553241 4.442222 5.656985 6.860693 6.096413 9.235518 7.764922 4.579982 6.279863 7.279862 8.297909 3.404468 3.888794 2.133078 5.110070 5.331692 3.409322 5.388301 1.082615 2.173919 6.275752 8.170982 7.394796 9.422096 9.066522 4.802682 6.168706 5.134803 5.327485 4.317801 0.000000 6.272046 4.500954 7.769907 5.743718 5.856569 7.605589 4.889849 9.209613 7.818004 5.311411 6.039977 6.980108 8.306765 3.883679 3.402640 3.368842 6.166825 6.622101 2.148684 4.629442 2.146526 1.083219 5.892681 8.072138 7.345706 9.334699 9.243669 6.280214 7.168233 5.965066 6.921733 2.492224 2.506790 0.000000 3.411147 7.011648 4.870858 5.822965 3.422350 2.625749 5.028069 2.085589 6.002345 4.430138 4.841203 2.667575 3.884805 5.441192 5.529084 6.679586 5.050619 4.923822 6.805312 4.655436 7.781164 7.824296 3.882913 2.669193 4.761138 1.089840 6.465809 5.894090 4.470834 5.574766 5.478495 7.129830 8.720986 8.811440 0.000000 4.723696 8.116781 6.470474 7.127106 4.369266 4.214778 4.640272 2.095832 6.113332 5.438740 4.927199 2.615364 3.960504 6.185032 5.871138 7.532469 6.139695 6.414087 7.008661 4.641060 8.462755 8.220295 3.911194 2.689430 4.851889 1.090100 6.573165 7.112694 5.664959 6.410894 7.026478 7.068856 9.485854 9.116101 1.784873 0.000000 5.158313 8.686652 6.459744 7.589734 5.198393 4.180473 6.228585 2.017675 6.550345 6.037146 5.830261 3.717550 4.258263 7.075874 7.067423 8.357739 6.442549 6.623451 8.329973 6.002048 9.458283 9.434762 5.033048 3.223335 5.421584 1.087620 6.686265 7.323564 5.707724 6.843572 7.090763 8.543750 10.421462 10.405303 1.793974 1.793967 0.000000 7.138571 8.433399 9.424963 9.481955 7.766567 6.538437 6.829286 4.509485 2.091614 6.323416 3.933816 4.884602 2.651474 7.010962 6.981138 8.062194 5.693852 8.677691 8.023330 6.200520 8.966231 8.942720 4.803018 3.918605 2.685606 5.939081 1.090924 6.553692 5.250803 5.063502 8.519341 8.252775 9.828597 9.803130 6.425650 6.274265 6.391935 0.000000 7.488359 7.991736 9.691948 9.526510 8.287135 7.030176 7.469802 5.828363 2.015862 6.377586 4.263284 5.837412 3.719130 6.954114 7.106311 7.757473 5.458968 8.793634 8.041365 6.672774 8.602594 8.729357 5.423084 5.051891 3.231416 7.238470 1.087852 6.107966 5.190485 4.659446 8.449815 8.394872 9.330463 9.549133 7.524610 7.642072 7.771864 1.792350 0.000000 6.338663 7.439162 8.371968 8.539590 7.251455 5.627129 7.113246 4.474339 2.092492 5.524332 3.939555 4.916303 2.639568 6.416924 6.742511 7.333229 4.588594 7.632260 7.896812 6.243137 8.390540 8.639581 4.825838 3.917846 2.691620 5.876043 1.091117 5.296258 4.013752 4.091933 7.303516 8.349948 9.161218 9.581182 6.110686 6.460023 6.313924 1.777799 1.793777 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:.8985,1.5868,-.0172;3.0636,-.7755,-1.8661;2.5529,3.5744,-.5469;3.5242,1.6177,-.3112;1.1768,1.4238,1.3972;-.1901,2.4093,-.5296;-.3355,-1.5533,2.9405;-3.5079,1.8771,.7371;-3.3222,-1.9825,-1.6398;.7167,.0549,-.6842;-1.7838,-1.6385,-.0368;-1.9221,.3168,1.3087;-3.4827,-.0248,-.4521;1.4783,-1.021,-.1342;1.0749,-1.6828,1.0361;2.6633,-1.4266,-.746;.1757,-.0799,-2.0512;2.4577,2.2598,-.8289;1.8765,-2.6967,1.5671;-.1978,-1.3483,1.7576;3.4481,-2.4514,-.25;3.0466,-3.0854,.9247;-1.3789,-.8418,.9433;-2.9463,.6971,.5419;-2.8734,-1.1797,-.6784;-2.8941,2.7604,1.7057;-4.4899,-1.5637,-2.3735;.9574,-.0129,-2.8108;-.5723,.6946,-2.2101;-.3097,-1.0537,-2.1098;2.4027,2.1018,-1.9086;1.5558,-3.1772,2.4826;4.3584,-2.7212,-.7702;3.6529,-3.8832,1.336;-1.8702,2.9821,1.4053;-2.9004,2.306,2.6965;-3.5082,3.6578,1.6858;-5.3419,-1.4421,-1.7032;-4.6729,-2.3645,-3.0867;-4.3033,-.6204,-2.8892; 0.2486546 0.1625700 0.1331714 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= 1.10D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.30D-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= 700 699 700 700 700 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.54616458187 -1834.54616458214 -0.000000000271 -1834.54616458 2 1.828972823997e+03 -1.038805400397e+04 3.688683900080e+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. PT1384.300S Mon Sep 9 10:42:22 2024 -89.09429 -24.73518 -24.73432 -24.72480 -19.18686 -19.18083 -19.15330 -19.15160 -19.13974 -14.39113 -14.33190 -14.33162 -14.32770 -10.39309 -10.32388 -10.32285 -10.29502 -10.28951 -10.27827 -10.26057 -10.23793 -10.23180 -10.22497 -10.22311 -10.21683 -10.21437 -10.20794 -8.15648 -6.11928 -6.11872 -6.11743 -1.30919 -1.26401 -1.25003 -1.15640 -1.12429 -1.11082 -1.07619 -1.04888 -1.02223 -0.98665 -0.92408 -0.91102 -0.89673 -0.80730 -0.79074 -0.77845 -0.76009 -0.74586 -0.73564 -0.71883 -0.68587 -0.66534 -0.64556 -0.63717 -0.61538 -0.60473 -0.59802 -0.59390 -0.59048 -0.57026 -0.55371 -0.54229 -0.53376 -0.52960 -0.52308 -0.51771 -0.50629 -0.50115 -0.49453 -0.48931 -0.48531 -0.47616 -0.47126 -0.46757 -0.46414 -0.45403 -0.45033 -0.44491 -0.44442 -0.43898 -0.43647 -0.43267 -0.42083 -0.41038 -0.40467 -0.40190 -0.38965 -0.38769 -0.37911 -0.37664 -0.36746 -0.36334 -0.36092 -0.34631 -0.33507 -0.31384 -0.30332 -0.30232 -0.29768 -0.29183 -0.28550 -0.27956 -0.27168 -0.09203 -0.05929 -0.04800 -0.03249 -0.01375 -0.00161 -0.00113 0.00510 0.00917 0.00988 0.01722 0.02304 0.02428 0.02929 0.03003 0.03219 0.03574 0.04162 0.04737 0.05335 0.05454 0.05662 0.06063 0.06245 0.06529 0.07336 0.07681 0.08084 0.08535 0.08833 0.08870 0.09393 0.09553 0.09992 0.10597 0.10880 0.10960 0.11269 0.11505 0.11954 0.12316 0.12811 0.13136 0.13436 0.13735 0.13874 0.14234 0.14637 0.14648 0.15009 0.15065 0.15309 0.15782 0.15988 0.16055 0.16455 0.17081 0.17103 0.17440 0.17917 0.18106 0.18141 0.18613 0.18724 0.19050 0.19332 0.20147 0.20231 0.20739 0.20958 0.21206 0.21427 0.21561 0.22301 0.22473 0.22741 0.22950 0.23189 0.23584 0.23856 0.24257 0.24739 0.25074 0.25230 0.25574 0.26131 0.26318 0.26529 0.27018 0.27394 0.27501 0.27943 0.28367 0.28804 0.28921 0.29147 0.29359 0.29823 0.30069 0.30176 0.30745 0.30880 0.31261 0.31519 0.31778 0.31959 0.32419 0.32613 0.33104 0.33173 0.33605 0.33685 0.34142 0.34604 0.35076 0.35251 0.35281 0.35569 0.36638 0.36911 0.37389 0.37728 0.38188 0.38295 0.38626 0.39151 0.39250 0.39680 0.39779 0.40093 0.40298 0.41110 0.41424 0.41650 0.42357 0.42972 0.43089 0.43426 0.44057 0.44374 0.44489 0.45176 0.45421 0.45949 0.46216 0.46400 0.47093 0.47804 0.48087 0.48598 0.49551 0.49699 0.50440 0.51363 0.51666 0.52428 0.53289 0.53902 0.54120 0.55069 0.55559 0.56100 0.56797 0.56991 0.57217 0.58952 0.59375 0.60117 0.60308 0.60601 0.61052 0.62061 0.62517 0.62855 0.63641 0.64837 0.65464 0.65963 0.66287 0.67349 0.67743 0.68642 0.69383 0.69768 0.70426 0.70907 0.71136 0.71489 0.72329 0.72929 0.73347 0.73733 0.74440 0.75231 0.75887 0.76843 0.77579 0.78112 0.78937 0.79359 0.79922 0.80448 0.80886 0.81472 0.82508 0.82961 0.83875 0.84847 0.85064 0.85592 0.87742 0.88140 0.89565 0.90719 0.91578 0.92393 0.92705 0.93059 0.94130 0.94846 0.95597 0.96500 0.97069 0.97773 0.98189 0.98668 0.99599 1.00758 1.00942 1.01835 1.02285 1.02947 1.03709 1.04129 1.04694 1.04934 1.06848 1.06988 1.07071 1.08196 1.08735 1.09191 1.10012 1.11397 1.12893 1.13574 1.14201 1.14746 1.15528 1.18097 1.18263 1.19309 1.19710 1.20288 1.21038 1.22644 1.23301 1.23954 1.24317 1.25241 1.25572 1.27167 1.27468 1.28935 1.29423 1.30916 1.31485 1.32028 1.33639 1.33873 1.35439 1.36005 1.36367 1.36753 1.37687 1.38607 1.39322 1.39620 1.40539 1.41187 1.42522 1.43313 1.43828 1.44282 1.45559 1.46223 1.46870 1.47468 1.48440 1.49413 1.50712 1.51027 1.51464 1.52349 1.53432 1.53565 1.54287 1.54571 1.54798 1.55891 1.55963 1.57563 1.58285 1.58316 1.59595 1.60830 1.60889 1.60970 1.62207 1.63609 1.64258 1.65208 1.66446 1.67506 1.67827 1.68487 1.69311 1.70560 1.71281 1.71848 1.72330 1.72637 1.73759 1.73981 1.74902 1.75182 1.76329 1.78754 1.79746 1.80658 1.81394 1.81709 1.82500 1.82907 1.84264 1.85023 1.85915 1.87518 1.88228 1.89184 1.89698 1.90122 1.90936 1.92663 1.93869 1.94642 1.97081 1.97370 1.97870 2.00086 2.00448 2.01583 2.02492 2.03154 2.03725 2.04776 2.05555 2.07043 2.08126 2.09791 2.10685 2.11333 2.12350 2.13152 2.14820 2.15011 2.17657 2.17909 2.19195 2.21003 2.21458 2.22757 2.23666 2.26423 2.28549 2.30786 2.34347 2.37491 2.39016 2.40085 2.40775 2.41515 2.41855 2.42496 2.44955 2.46456 2.48310 2.49219 2.51078 2.51355 2.52050 2.53108 2.53453 2.54221 2.56437 2.57143 2.59559 2.60224 2.60540 2.62253 2.65140 2.67302 2.68209 2.68845 2.69584 2.70226 2.71686 2.71954 2.72522 2.73019 2.73819 2.74560 2.75240 2.76293 2.76728 2.77716 2.78142 2.79722 2.80465 2.80890 2.81288 2.82053 2.82883 2.83775 2.84399 2.84844 2.85699 2.86157 2.87722 2.88249 2.88549 2.91431 2.92160 2.93588 2.95266 2.96212 2.98034 2.99512 3.01252 3.02414 3.04598 3.05099 3.05692 3.06382 3.08166 3.08576 3.11869 3.12436 3.14327 3.15217 3.16111 3.18170 3.19943 3.23304 3.24530 3.24876 3.27220 3.28221 3.34377 3.35447 3.37021 3.38305 3.40392 3.44431 3.44843 3.49761 3.52730 3.54110 3.58713 3.59015 3.60504 3.64455 3.65869 3.67125 3.70667 3.74073 3.74682 3.75767 3.76306 3.78255 3.78577 3.78727 3.79292 3.80131 3.80178 3.81516 3.81708 3.82340 3.85630 3.95067 3.96422 3.97150 3.98795 3.99707 4.00232 4.01979 4.02321 4.03743 4.05692 4.07206 4.08855 4.09789 4.11350 4.12208 4.14289 4.18876 4.31010 4.43787 4.44499 4.51173 4.52443 4.64699 4.82660 4.83152 4.90271 4.90897 4.94495 4.96518 5.01955 5.03273 5.08048 5.10951 5.12791 5.13362 5.18730 5.20173 5.23713 5.26036 5.32338 5.39272 5.42345 5.74530 5.77311 5.85944 6.31272 6.33120 6.34689 6.35353 6.40769 6.47578 6.51767 6.74984 6.76677 8.24654 17.41887 17.44702 17.56168 23.57059 23.61361 23.82163 23.83051 23.87756 23.90314 23.90795 23.92500 23.93749 23.95600 23.97567 24.03031 24.05795 24.15591 35.53712 35.57724 35.69173 35.70364 49.88997 49.92542 49.93592 49.98228 50.00475 66.74091 66.77309 66.80275 189.37664 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 0.516158 -0.128251 -0.062397 -0.030502 0.097030 0.016478 -0.132396 -0.112977 -0.071361 -0.048133 0.081301 0.263230 -0.099740 -0.650699 0.501327 -0.079727 -0.243870 -0.430855 0.326610 -0.167064 -0.144327 -0.514352 -1.112197 0.040936 0.264694 -0.200724 -0.190498 0.191924 0.207070 0.207060 0.234289 0.156625 0.147514 0.146070 0.194949 0.167546 0.161729 0.167135 0.164007 0.166387 -0.00000 0.9680 -1.9489 -4.6153 5.1025 -147.9288 -159.2368 -160.2837 -9.6628 0.8859 1.1651 7.8876 -3.4203 -4.4673 -9.6628 0.8859 1.1651 10.6967 31.3639 -72.2200 30.6112 -46.1657 -29.1566 -12.3535 27.7698 17.0269 -43.7300 -5587.3703 -3326.2670 -1856.9329 83.1739 78.1161 -121.0794 3.3044 24.2232 56.2678 -1359.1787 -1143.5128 -801.8675 66.6845 -24.9746 36.9200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction triafamone CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5461646 RMSD=5.891e-10 Dipole=0.7810519,0.0336295,-1.8490075 Quadrupole=9.5091909,-6.5125706,-2.9966203,-2.7432191,0.4638754,-0.2970179 PG=C01 [X(C14H13F3N4O5S1)] 0 0.2333645214 1.7155829207 0.5931763342 0 3.255773238 0.91876922 -1.3858229464 0 1.0807389373 4.1886555769 0.9593822493 0 2.6793508621 2.6871372017 0.8273500035 0 0.4366262162 1.1997294032 1.9337130552 0 -1.0357354636 2.261719683 0.129098009 0 0.0016521369 -2.4369840906 2.2763693372 0 -4.0180868279 0.3042368555 0.5403104975 0 -2.2385116755 -2.2902431006 -2.728037297 0 0.6805102351 0.513183566 -0.4925860649 0 -1.068479926 -2.01014796 -0.8287725517 0 -2.0225154456 -0.7561478632 0.9516825958 0 -3.2011954061 -0.989851764 -1.0998012248 0 1.736359801 -0.3759149873 -0.1256734712 0 1.5104403225 -1.4757449424 0.7168526012 0 3.0328923524 -0.1540956092 -0.5870737902 0 0.3391139227 0.6642218867 -1.9210105805 0 1.497377103 3.0818445334 0.3127401487 0 2.5822153013 -2.2906634141 1.0906654427 0 0.1498305098 -1.8248270839 1.2450726789 0 4.0958784067 -0.972751392 -0.2524786387 0 3.8611927677 -2.0485928422 0.6022124829 0 -1.0646575743 -1.4909588978 0.3917883847 0 -3.0491241288 -0.499128313 0.1383621631 0 -2.1946361034 -1.7453042633 -1.5150229585 0 -3.8514229858 0.9715858412 1.8138780562 0 -3.4148604999 -2.0562350057 -3.5270630074 0 1.1005562994 1.2239125301 -2.4683134705 0 -0.625259526 1.1624719826 -2.0001269465 0 0.2510574265 -0.3386448181 -2.3377633639 0 1.5916677944 3.2755292049 -0.7583738793 0 2.3870447019 -3.1196069954 1.7589619757 0 5.080608416 -0.7488967902 -0.6426734987 0 4.6823885189 -2.6956828606 0.8855408063 0 -2.959439639 1.5972495134 1.7881344931 0 -3.7708778903 0.2428750136 2.6206069081 0 -4.748048982 1.5770349281 1.9252846235 0 -4.303350458 -2.4419580901 -3.0251472642 0 -3.2331742761 -2.5944351861 -4.4548302742 0 -3.5460955764 -0.9897745788 -3.7167387166 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 geom=checkguess=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:.2334,1.7156,.5932;3.2558,.9188,-1.3858;1.0807,4.1887,.9594;2.6794,2.6871,.8274;.4366,1.1997,1.9337;-1.0357,2.2617,.1291;.0017,-2.437,2.2764;-4.0181,.3042,.5403;-2.2385,-2.2902,-2.728;.6805,.5132,-.4926;-1.0685,-2.0101,-.8288;-2.0225,-.7561,.9517;-3.2012,-.9899,-1.0998;1.7364,-.3759,-.1257;1.5104,-1.4757,.7169;3.0329,-.1541,-.5871;.3391,.6642,-1.921;1.4974,3.0818,.3127;2.5822,-2.2907,1.0907;.1498,-1.8248,1.2451;4.0959,-.9728,-.2525;3.8612,-2.0486,.6022;-1.0647,-1.491,.3918;-3.0491,-.4991,.1384;-2.1946,-1.7453,-1.515;-3.8514,.9716,1.8139;-3.4149,-2.0562,-3.5271;1.1006,1.2239,-2.4683;-.6253,1.1625,-2.0001;.2511,-.3386,-2.3378;1.5917,3.2755,-.7584;2.387,-3.1196,1.759;5.0806,-.7489,-.6427;4.6824,-2.6957,.8855;-2.9594,1.5973,1.7881;-3.7709,.2429,2.6206;-4.748,1.577,1.9253;-4.3034,-2.442,-3.0251;-3.2332,-2.5944,-4.4548;-3.5461,-.9898,-3.7167; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 gas 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 3035.9069432867 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 -0.0558279805 0.000000 3.699501 0.000000 2.639742 4.574158 0.000000 2.642273 2.890938 2.197169 0.000000 1.450675 4.364155 3.209031 2.909680 0.000000 1.457480 4.745055 2.980255 3.803998 2.559748 0.000000 4.486718 5.938185 6.840905 5.960398 3.678628 5.269228 0.000000 4.479903 7.549615 6.423578 7.114512 4.752678 3.590996 5.165897 0.000000 5.760840 6.502804 8.160307 7.848596 6.408447 5.507291 5.484884 4.536553 0.000000 1.680650 2.755785 3.972089 3.234760 2.533328 2.527720 4.102615 4.815324 4.623541 0.000000 4.194974 5.252431 6.800133 6.233255 4.494439 4.378064 3.311990 3.991359 2.248251 3.088558 0.000000 3.365557 6.010791 5.837922 5.829170 3.291993 3.279924 2.945719 2.296943 3.992548 3.317147 2.377545 0.000000 4.688470 6.739220 7.027954 7.198263 5.218258 4.095379 4.873495 2.243199 2.295415 4.206598 2.379692 2.377497 0.000000 2.673968 2.360678 4.737350 3.343617 2.900523 3.834910 3.609297 5.832649 5.122163 1.428264 3.321474 3.928666 5.070039 0.000000 3.439592 3.633336 5.685851 4.325292 3.129215 4.560385 2.373292 5.810690 5.156095 2.471308 3.053747 3.613135 5.073050 1.403751 0.000000 3.567358 1.355992 5.006188 3.193461 3.863652 4.785687 4.753872 7.155234 6.077380 2.447017 4.508282 5.318589 6.310723 1.393948 2.401008 0.000000 2.727211 2.976260 4.611757 4.137920 3.892964 2.940264 5.229661 5.017259 4.003037 1.476401 3.213496 3.980843 3.993011 2.501483 3.593019 3.115361 0.000000 1.882297 3.264348 1.347874 1.348213 2.700945 2.668893 6.045701 6.179582 7.215436 2.813155 5.815072 5.246721 6.375780 3.493626 4.575489 3.693072 3.489429 0.000000 4.670611 4.109396 6.652311 4.985707 4.182956 5.893927 2.843696 7.113395 6.149951 3.739616 4.134067 4.855677 6.319659 2.420994 1.397330 2.753696 4.778393 5.535872 0.000000 3.600896 4.908749 6.091813 5.189488 3.115192 4.398958 1.208415 4.732984 4.659012 2.960975 2.412355 2.438696 4.174325 2.548601 1.500711 3.802650 4.031783 5.173060 2.481399 0.000000 4.781348 2.359681 6.099163 4.070303 4.784269 6.077900 5.030083 8.252009 6.927386 3.732344 5.298953 6.239524 7.346124 2.437134 2.806616 1.382784 4.424586 4.848859 2.414975 4.305809 0.000000 5.227833 3.622714 6.838257 4.886162 4.904299 6.540836 4.224891 8.223301 6.953801 4.228241 5.133310 6.034117 7.341329 2.800461 2.422258 2.385289 5.111855 5.656218 1.390312 3.773268 1.393919 0.000000 3.465159 5.256692 6.097779 5.627060 3.445459 3.761973 2.362970 3.459412 3.427842 2.800771 1.326401 1.330759 2.653440 3.058887 2.595578 4.419874 3.458962 5.242213 3.798373 1.521362 5.226352 4.961777 0.000000 3.985791 6.639677 6.301203 6.591086 4.273155 3.417031 4.199237 1.321305 3.475835 3.915743 2.672355 1.334719 1.340516 4.794346 4.698730 6.134837 4.132137 5.790030 5.985688 3.635326 7.171341 7.097075 2.232949 0.000000 4.724133 6.068026 7.215445 6.992067 5.243143 4.483573 4.435849 3.427825 1.330521 3.796394 1.345106 2.663211 1.325247 4.388422 4.333765 5.542571 3.520019 6.346105 5.468577 3.622289 6.462308 6.422440 2.231025 2.239818 0.000000 4.327717 7.794428 5.950288 6.824028 4.295786 3.525766 5.165117 1.447448 5.819794 5.105715 4.859950 2.659577 3.572053 6.066377 5.995204 7.377366 5.621785 5.942749 7.249621 4.914620 8.438594 8.371025 3.981523 2.369396 4.605216 0.000000 6.671771 7.611367 8.907147 8.865659 7.433393 6.137791 6.745173 4.741227 1.441180 5.708067 3.576087 4.867033 2.659779 6.397499 6.527356 7.337247 4.906385 8.079234 7.572535 5.961028 8.264868 8.366118 4.604388 3.999211 2.373590 6.154993 0.000000 3.219702 2.431020 4.532019 3.936371 4.451879 3.519564 6.092764 6.008172 4.854495 2.141278 4.225158 5.036923 5.027787 2.907173 4.195407 3.028513 1.092057 3.368032 5.216693 4.897747 4.325183 5.268637 4.498762 5.194562 4.536883 6.551559 5.680608 0.000000 2.787183 3.936899 4.563651 4.608653 4.074811 2.431139 5.624724 4.324542 3.879907 2.097448 3.410870 3.787691 3.475418 3.384886 4.347802 4.136683 1.088361 3.679529 5.636048 4.478397 5.468327 6.100112 3.599309 3.634442 3.339675 4.999120 4.524763 1.789250 0.000000 3.579186 3.393464 5.661801 5.006986 4.543847 3.808298 5.074983 5.188661 3.187319 2.077191 2.610011 4.020435 3.724872 2.664743 3.494241 3.292048 1.089577 4.503135 4.582445 3.880167 4.419633 4.959885 3.241818 4.128941 2.938879 5.981904 4.219420 1.783333 1.770673 0.000000 2.470852 2.952500 2.011351 2.010915 3.590320 2.952738 6.661128 6.479545 7.037590 2.920857 5.917747 5.678119 6.425075 3.708678 4.975691 3.724084 3.120824 1.092561 5.948330 5.666245 4.957307 5.945436 5.576589 6.048894 6.333829 6.446074 7.820401 2.715551 3.304804 4.165809 0.000000 5.420005 5.191613 7.467025 5.888261 4.742503 6.582595 2.534518 7.364342 6.497444 4.602053 4.457344 5.067727 6.628485 3.391620 2.134645 3.836048 5.661588 6.429702 1.082524 2.635463 3.402204 2.158299 4.054122 6.248615 5.796506 7.460520 7.920538 6.196053 6.445225 5.392527 6.918625 0.000000 5.576447 2.581357 6.553241 4.442222 5.656985 6.860693 6.096413 9.235518 7.764922 4.579982 6.279863 7.279862 8.297909 3.404468 3.888794 2.133078 5.110070 5.331692 3.409322 5.388301 1.082615 2.173919 6.275752 8.170982 7.394796 9.422096 9.066522 4.802682 6.168706 5.134803 5.327485 4.317801 0.000000 6.272046 4.500954 7.769907 5.743718 5.856569 7.605589 4.889849 9.209613 7.818004 5.311411 6.039977 6.980108 8.306765 3.883679 3.402640 3.368842 6.166825 6.622101 2.148684 4.629442 2.146526 1.083219 5.892681 8.072138 7.345706 9.334699 9.243669 6.280214 7.168233 5.965066 6.921733 2.492224 2.506790 0.000000 3.411147 7.011648 4.870858 5.822965 3.422350 2.625749 5.028069 2.085589 6.002345 4.430138 4.841203 2.667575 3.884805 5.441192 5.529084 6.679586 5.050619 4.923822 6.805312 4.655436 7.781164 7.824296 3.882913 2.669193 4.761138 1.089840 6.465809 5.894090 4.470834 5.574766 5.478495 7.129830 8.720986 8.811440 0.000000 4.723696 8.116781 6.470474 7.127106 4.369266 4.214778 4.640272 2.095832 6.113332 5.438740 4.927199 2.615364 3.960504 6.185032 5.871138 7.532469 6.139695 6.414087 7.008661 4.641060 8.462755 8.220295 3.911194 2.689430 4.851889 1.090100 6.573165 7.112694 5.664959 6.410894 7.026478 7.068856 9.485854 9.116101 1.784873 0.000000 5.158313 8.686652 6.459744 7.589734 5.198393 4.180473 6.228585 2.017675 6.550345 6.037146 5.830261 3.717550 4.258263 7.075874 7.067423 8.357739 6.442549 6.623451 8.329973 6.002048 9.458283 9.434762 5.033048 3.223335 5.421584 1.087620 6.686265 7.323564 5.707724 6.843572 7.090763 8.543750 10.421462 10.405303 1.793974 1.793967 0.000000 7.138571 8.433399 9.424963 9.481955 7.766567 6.538437 6.829286 4.509485 2.091614 6.323416 3.933816 4.884602 2.651474 7.010962 6.981138 8.062194 5.693852 8.677691 8.023330 6.200520 8.966231 8.942720 4.803018 3.918605 2.685606 5.939081 1.090924 6.553692 5.250803 5.063502 8.519341 8.252775 9.828597 9.803130 6.425650 6.274265 6.391935 0.000000 7.488359 7.991736 9.691948 9.526510 8.287135 7.030176 7.469802 5.828363 2.015862 6.377586 4.263284 5.837412 3.719130 6.954114 7.106311 7.757473 5.458968 8.793634 8.041365 6.672774 8.602594 8.729357 5.423084 5.051891 3.231416 7.238470 1.087852 6.107966 5.190485 4.659446 8.449815 8.394872 9.330463 9.549133 7.524610 7.642072 7.771864 1.792350 0.000000 6.338663 7.439162 8.371968 8.539590 7.251455 5.627129 7.113246 4.474339 2.092492 5.524332 3.939555 4.916303 2.639568 6.416924 6.742511 7.333229 4.588594 7.632260 7.896812 6.243137 8.390540 8.639581 4.825838 3.917846 2.691620 5.876043 1.091117 5.296258 4.013752 4.091933 7.303516 8.349948 9.161218 9.581182 6.110686 6.460023 6.313924 1.777799 1.793777 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:.8985,1.5868,-.0172;3.0636,-.7755,-1.8661;2.5529,3.5744,-.5469;3.5242,1.6177,-.3112;1.1768,1.4238,1.3972;-.1901,2.4093,-.5296;-.3355,-1.5533,2.9405;-3.5079,1.8771,.7371;-3.3222,-1.9825,-1.6398;.7167,.0549,-.6842;-1.7838,-1.6385,-.0368;-1.9221,.3168,1.3087;-3.4827,-.0248,-.4521;1.4783,-1.021,-.1342;1.0749,-1.6828,1.0361;2.6633,-1.4266,-.746;.1757,-.0799,-2.0512;2.4577,2.2598,-.8289;1.8765,-2.6967,1.5671;-.1978,-1.3483,1.7576;3.4481,-2.4514,-.25;3.0466,-3.0854,.9247;-1.3789,-.8418,.9433;-2.9463,.6971,.5419;-2.8734,-1.1797,-.6784;-2.8941,2.7604,1.7057;-4.4899,-1.5637,-2.3735;.9574,-.0129,-2.8108;-.5723,.6946,-2.2101;-.3097,-1.0537,-2.1098;2.4027,2.1018,-1.9086;1.5558,-3.1772,2.4826;4.3584,-2.7212,-.7702;3.6529,-3.8832,1.336;-1.8702,2.9821,1.4053;-2.9004,2.306,2.6965;-3.5082,3.6578,1.6858;-5.3419,-1.4421,-1.7032;-4.6729,-2.3645,-3.0867;-4.3033,-.6204,-2.8892; 0.2486546 0.1625700 0.1331714 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= 1.10D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.30D-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= 700 699 700 700 700 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.54616458186 -1834.54616458 1 1.828972823938e+03 -1.038805400344e+04 3.688683899612e+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 3.5776 346.55 0.0028 0.000 99 105 0.16446 100 105 0.10042 104 105 0.65715 -1834.41468900 2 Singlet-A 4.3629 284.18 0.0276 0.000 102 105 0.12314 103 105 0.66032 3 Singlet-A 4.5015 275.43 0.0267 0.000 100 105 -0.37458 100 106 -0.13658 101 105 0.26990 102 105 0.44460 103 105 -0.17257 4 Singlet-A 4.6352 267.48 0.0134 0.000 99 105 -0.23304 101 105 0.47623 102 105 -0.37738 104 106 0.22318 5 Singlet-A 4.6890 264.41 0.0047 0.000 98 105 -0.16275 99 105 0.39084 99 106 0.10285 100 105 -0.18081 101 105 0.22694 102 105 -0.22312 104 106 -0.36242 104 107 -0.11391 6 Singlet-A 4.8284 256.78 0.0608 0.000 97 105 0.23594 99 105 0.31548 100 105 0.37519 101 105 0.22314 102 105 0.15491 103 106 -0.10112 104 105 -0.19275 104 106 0.22095 7 Singlet-A 4.8754 254.31 0.0137 0.000 98 105 -0.20913 99 105 0.26315 100 105 -0.24181 101 105 -0.22094 102 105 -0.15330 104 106 0.47143 8 Singlet-A 5.1070 242.77 0.0183 0.000 97 105 0.24232 98 105 0.48721 100 105 -0.16709 100 106 -0.10416 102 105 -0.14521 102 106 -0.12647 103 106 0.15711 104 107 -0.24211 9 Singlet-A 5.1927 238.77 0.0158 0.000 100 105 0.23554 100 106 -0.27940 101 106 0.27136 102 106 0.28985 102 107 0.10489 103 106 0.37168 104 108 0.10568 10 Singlet-A 5.2445 236.41 0.0092 0.000 97 105 -0.28877 98 105 0.39114 99 105 0.23208 102 106 0.12748 103 106 -0.10510 103 107 -0.12234 104 107 0.37224 PT46078.100S Mon Sep 9 12:20:19 2024 -89.09429 -24.73518 -24.73432 -24.72480 -19.18686 -19.18083 -19.15330 -19.15160 -19.13974 -14.39113 -14.33190 -14.33162 -14.32770 -10.39309 -10.32388 -10.32285 -10.29502 -10.28951 -10.27827 -10.26057 -10.23793 -10.23180 -10.22497 -10.22311 -10.21683 -10.21437 -10.20794 -8.15648 -6.11928 -6.11872 -6.11743 -1.30919 -1.26401 -1.25003 -1.15640 -1.12429 -1.11082 -1.07619 -1.04888 -1.02223 -0.98665 -0.92408 -0.91102 -0.89673 -0.80730 -0.79074 -0.77845 -0.76009 -0.74586 -0.73564 -0.71883 -0.68587 -0.66534 -0.64556 -0.63717 -0.61538 -0.60473 -0.59802 -0.59390 -0.59048 -0.57026 -0.55371 -0.54229 -0.53376 -0.52960 -0.52308 -0.51771 -0.50629 -0.50115 -0.49453 -0.48931 -0.48531 -0.47616 -0.47126 -0.46757 -0.46414 -0.45403 -0.45033 -0.44491 -0.44442 -0.43898 -0.43647 -0.43267 -0.42083 -0.41038 -0.40467 -0.40190 -0.38965 -0.38769 -0.37911 -0.37664 -0.36746 -0.36334 -0.36092 -0.34631 -0.33507 -0.31384 -0.30332 -0.30232 -0.29768 -0.29183 -0.28550 -0.27956 -0.27168 -0.09203 -0.05929 -0.04800 -0.03249 -0.01375 -0.00161 -0.00113 0.00510 0.00917 0.00988 0.01722 0.02304 0.02428 0.02929 0.03003 0.03219 0.03574 0.04162 0.04737 0.05335 0.05454 0.05662 0.06063 0.06245 0.06529 0.07336 0.07681 0.08084 0.08535 0.08833 0.08870 0.09393 0.09553 0.09992 0.10597 0.10880 0.10960 0.11269 0.11505 0.11954 0.12316 0.12811 0.13136 0.13436 0.13735 0.13874 0.14234 0.14637 0.14648 0.15009 0.15065 0.15309 0.15782 0.15988 0.16055 0.16455 0.17081 0.17103 0.17440 0.17917 0.18106 0.18141 0.18613 0.18724 0.19050 0.19332 0.20147 0.20231 0.20739 0.20958 0.21206 0.21427 0.21561 0.22301 0.22473 0.22741 0.22950 0.23189 0.23584 0.23856 0.24257 0.24739 0.25074 0.25230 0.25574 0.26131 0.26318 0.26529 0.27018 0.27394 0.27501 0.27943 0.28367 0.28804 0.28921 0.29147 0.29359 0.29823 0.30069 0.30176 0.30745 0.30880 0.31261 0.31519 0.31778 0.31959 0.32419 0.32613 0.33104 0.33173 0.33605 0.33685 0.34142 0.34604 0.35076 0.35251 0.35281 0.35569 0.36638 0.36911 0.37389 0.37728 0.38188 0.38295 0.38626 0.39151 0.39250 0.39680 0.39779 0.40093 0.40298 0.41110 0.41424 0.41650 0.42357 0.42972 0.43089 0.43426 0.44057 0.44374 0.44489 0.45176 0.45421 0.45949 0.46216 0.46400 0.47093 0.47804 0.48087 0.48598 0.49551 0.49699 0.50440 0.51363 0.51666 0.52428 0.53289 0.53902 0.54120 0.55069 0.55559 0.56100 0.56797 0.56991 0.57217 0.58952 0.59375 0.60117 0.60308 0.60601 0.61052 0.62061 0.62517 0.62855 0.63641 0.64837 0.65464 0.65963 0.66287 0.67349 0.67743 0.68642 0.69383 0.69768 0.70426 0.70907 0.71136 0.71489 0.72329 0.72929 0.73347 0.73733 0.74440 0.75231 0.75887 0.76843 0.77579 0.78112 0.78937 0.79359 0.79922 0.80448 0.80886 0.81472 0.82508 0.82961 0.83875 0.84847 0.85064 0.85592 0.87742 0.88140 0.89565 0.90719 0.91578 0.92393 0.92705 0.93059 0.94130 0.94846 0.95597 0.96500 0.97069 0.97773 0.98189 0.98668 0.99599 1.00758 1.00942 1.01835 1.02285 1.02947 1.03709 1.04129 1.04694 1.04934 1.06848 1.06988 1.07071 1.08196 1.08735 1.09191 1.10012 1.11397 1.12893 1.13574 1.14201 1.14746 1.15528 1.18097 1.18263 1.19309 1.19710 1.20288 1.21038 1.22644 1.23301 1.23954 1.24317 1.25241 1.25572 1.27167 1.27468 1.28935 1.29423 1.30916 1.31485 1.32028 1.33639 1.33873 1.35439 1.36005 1.36367 1.36753 1.37687 1.38607 1.39322 1.39620 1.40539 1.41187 1.42522 1.43313 1.43828 1.44282 1.45559 1.46223 1.46870 1.47468 1.48440 1.49413 1.50712 1.51027 1.51464 1.52349 1.53432 1.53565 1.54287 1.54571 1.54798 1.55891 1.55963 1.57563 1.58285 1.58316 1.59595 1.60830 1.60889 1.60970 1.62207 1.63609 1.64258 1.65208 1.66446 1.67506 1.67827 1.68487 1.69311 1.70560 1.71281 1.71848 1.72330 1.72637 1.73759 1.73981 1.74902 1.75182 1.76329 1.78754 1.79746 1.80658 1.81394 1.81709 1.82500 1.82907 1.84264 1.85023 1.85915 1.87518 1.88228 1.89184 1.89698 1.90122 1.90936 1.92663 1.93869 1.94642 1.97081 1.97370 1.97870 2.00086 2.00448 2.01583 2.02492 2.03154 2.03725 2.04776 2.05555 2.07043 2.08126 2.09791 2.10685 2.11333 2.12350 2.13152 2.14820 2.15011 2.17657 2.17909 2.19195 2.21003 2.21458 2.22757 2.23666 2.26423 2.28549 2.30786 2.34347 2.37491 2.39016 2.40085 2.40775 2.41515 2.41855 2.42496 2.44955 2.46456 2.48310 2.49219 2.51078 2.51355 2.52050 2.53108 2.53453 2.54221 2.56437 2.57143 2.59559 2.60224 2.60540 2.62253 2.65140 2.67302 2.68209 2.68845 2.69584 2.70226 2.71686 2.71954 2.72522 2.73019 2.73819 2.74560 2.75240 2.76293 2.76728 2.77716 2.78142 2.79722 2.80465 2.80890 2.81288 2.82053 2.82883 2.83775 2.84399 2.84844 2.85699 2.86157 2.87722 2.88249 2.88549 2.91431 2.92160 2.93588 2.95266 2.96212 2.98034 2.99512 3.01252 3.02414 3.04598 3.05099 3.05692 3.06382 3.08166 3.08576 3.11869 3.12436 3.14327 3.15217 3.16111 3.18170 3.19943 3.23304 3.24530 3.24876 3.27220 3.28221 3.34377 3.35447 3.37021 3.38305 3.40392 3.44431 3.44843 3.49761 3.52730 3.54110 3.58713 3.59015 3.60504 3.64455 3.65869 3.67125 3.70667 3.74073 3.74682 3.75767 3.76306 3.78255 3.78577 3.78727 3.79292 3.80131 3.80178 3.81516 3.81708 3.82340 3.85630 3.95067 3.96422 3.97150 3.98795 3.99707 4.00232 4.01979 4.02321 4.03743 4.05692 4.07206 4.08855 4.09789 4.11350 4.12208 4.14289 4.18876 4.31010 4.43787 4.44499 4.51173 4.52443 4.64699 4.82660 4.83152 4.90271 4.90897 4.94495 4.96518 5.01955 5.03273 5.08048 5.10951 5.12791 5.13362 5.18730 5.20173 5.23713 5.26036 5.32338 5.39272 5.42345 5.74530 5.77311 5.85944 6.31272 6.33120 6.34689 6.35353 6.40769 6.47578 6.51767 6.74984 6.76677 8.24654 17.41887 17.44702 17.56168 23.57059 23.61361 23.82163 23.83051 23.87756 23.90314 23.90795 23.92500 23.93749 23.95600 23.97567 24.03031 24.05795 24.15591 35.53712 35.57724 35.69173 35.70364 49.88997 49.92542 49.93592 49.98228 50.00475 66.74091 66.77309 66.80275 189.37664 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 0.516158 -0.128251 -0.062397 -0.030502 0.097030 0.016478 -0.132396 -0.112977 -0.071361 -0.048133 0.081301 0.263230 -0.099740 -0.650699 0.501327 -0.079727 -0.243870 -0.430855 0.326610 -0.167064 -0.144327 -0.514352 -1.112197 0.040936 0.264694 -0.200724 -0.190498 0.191924 0.207070 0.207060 0.234289 0.156625 0.147514 0.146070 0.194949 0.167546 0.161729 0.167135 0.164007 0.166387 -0.00000 0.9680 -1.9489 -4.6153 5.1025 -147.9288 -159.2368 -160.2837 -9.6628 0.8859 1.1651 7.8876 -3.4203 -4.4673 -9.6628 0.8859 1.1651 10.6968 31.3639 -72.2200 30.6112 -46.1657 -29.1566 -12.3535 27.7698 17.0269 -43.7300 -5587.3703 -3326.2670 -1856.9329 83.1739 78.1161 -121.0794 3.3044 24.2232 56.2677 -1359.1787 -1143.5128 -801.8675 66.6845 -24.9746 36.9200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum triafamone CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5461646 RMSD=5.356e-09 PG=C01 [X(C14H13F3N4O5S1)] 0 0.2333645214 1.7155829207 0.5931763342 0 3.255773238 0.91876922 -1.3858229464 0 1.0807389373 4.1886555769 0.9593822493 0 2.6793508621 2.6871372017 0.8273500035 0 0.4366262162 1.1997294032 1.9337130552 0 -1.0357354636 2.261719683 0.129098009 0 0.0016521369 -2.4369840906 2.2763693372 0 -4.0180868279 0.3042368555 0.5403104975 0 -2.2385116755 -2.2902431006 -2.728037297 0 0.6805102351 0.513183566 -0.4925860649 0 -1.068479926 -2.01014796 -0.8287725517 0 -2.0225154456 -0.7561478632 0.9516825958 0 -3.2011954061 -0.989851764 -1.0998012248 0 1.736359801 -0.3759149873 -0.1256734712 0 1.5104403225 -1.4757449424 0.7168526012 0 3.0328923524 -0.1540956092 -0.5870737902 0 0.3391139227 0.6642218867 -1.9210105805 0 1.497377103 3.0818445334 0.3127401487 0 2.5822153013 -2.2906634141 1.0906654427 0 0.1498305098 -1.8248270839 1.2450726789 0 4.0958784067 -0.972751392 -0.2524786387 0 3.8611927677 -2.0485928422 0.6022124829 0 -1.0646575743 -1.4909588978 0.3917883847 0 -3.0491241288 -0.499128313 0.1383621631 0 -2.1946361034 -1.7453042633 -1.5150229585 0 -3.8514229858 0.9715858412 1.8138780562 0 -3.4148604999 -2.0562350057 -3.5270630074 0 1.1005562994 1.2239125301 -2.4683134705 0 -0.625259526 1.1624719826 -2.0001269465 0 0.2510574265 -0.3386448181 -2.3377633639 0 1.5916677944 3.2755292049 -0.7583738793 0 2.3870447019 -3.1196069954 1.7589619757 0 5.080608416 -0.7488967902 -0.6426734987 0 4.6823885189 -2.6956828606 0.8855408063 0 -2.959439639 1.5972495134 1.7881344931 0 -3.7708778903 0.2428750136 2.6206069081 0 -4.748048982 1.5770349281 1.9252846235 0 -4.303350458 -2.4419580901 -3.0251472642 0 -3.2331742761 -2.5944351861 -4.4548302742 0 -3.5460955764 -0.9897745788 -3.7167387166 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 geom=checkguess=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:.2334,1.7156,.5932;3.2558,.9188,-1.3858;1.0807,4.1887,.9594;2.6794,2.6871,.8274;.4366,1.1997,1.9337;-1.0357,2.2617,.1291;.0017,-2.437,2.2764;-4.0181,.3042,.5403;-2.2385,-2.2902,-2.728;.6805,.5132,-.4926;-1.0685,-2.0101,-.8288;-2.0225,-.7561,.9517;-3.2012,-.9899,-1.0998;1.7364,-.3759,-.1257;1.5104,-1.4757,.7169;3.0329,-.1541,-.5871;.3391,.6642,-1.921;1.4974,3.0818,.3127;2.5822,-2.2907,1.0907;.1498,-1.8248,1.2451;4.0959,-.9728,-.2525;3.8612,-2.0486,.6022;-1.0647,-1.491,.3918;-3.0491,-.4991,.1384;-2.1946,-1.7453,-1.515;-3.8514,.9716,1.8139;-3.4149,-2.0562,-3.5271;1.1006,1.2239,-2.4683;-.6253,1.1625,-2.0001;.2511,-.3386,-2.3378;1.5917,3.2755,-.7584;2.387,-3.1196,1.759;5.0806,-.7489,-.6427;4.6824,-2.6957,.8855;-2.9594,1.5973,1.7881;-3.7709,.2429,2.6206;-4.748,1.577,1.9253;-4.3034,-2.442,-3.0251;-3.2332,-2.5944,-4.4548;-3.5461,-.9898,-3.7167; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triafamone CONF8 gas 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 3035.9069432867 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 -0.0558279805 0.000000 3.699501 0.000000 2.639742 4.574158 0.000000 2.642273 2.890938 2.197169 0.000000 1.450675 4.364155 3.209031 2.909680 0.000000 1.457480 4.745055 2.980255 3.803998 2.559748 0.000000 4.486718 5.938185 6.840905 5.960398 3.678628 5.269228 0.000000 4.479903 7.549615 6.423578 7.114512 4.752678 3.590996 5.165897 0.000000 5.760840 6.502804 8.160307 7.848596 6.408447 5.507291 5.484884 4.536553 0.000000 1.680650 2.755785 3.972089 3.234760 2.533328 2.527720 4.102615 4.815324 4.623541 0.000000 4.194974 5.252431 6.800133 6.233255 4.494439 4.378064 3.311990 3.991359 2.248251 3.088558 0.000000 3.365557 6.010791 5.837922 5.829170 3.291993 3.279924 2.945719 2.296943 3.992548 3.317147 2.377545 0.000000 4.688470 6.739220 7.027954 7.198263 5.218258 4.095379 4.873495 2.243199 2.295415 4.206598 2.379692 2.377497 0.000000 2.673968 2.360678 4.737350 3.343617 2.900523 3.834910 3.609297 5.832649 5.122163 1.428264 3.321474 3.928666 5.070039 0.000000 3.439592 3.633336 5.685851 4.325292 3.129215 4.560385 2.373292 5.810690 5.156095 2.471308 3.053747 3.613135 5.073050 1.403751 0.000000 3.567358 1.355992 5.006188 3.193461 3.863652 4.785687 4.753872 7.155234 6.077380 2.447017 4.508282 5.318589 6.310723 1.393948 2.401008 0.000000 2.727211 2.976260 4.611757 4.137920 3.892964 2.940264 5.229661 5.017259 4.003037 1.476401 3.213496 3.980843 3.993011 2.501483 3.593019 3.115361 0.000000 1.882297 3.264348 1.347874 1.348213 2.700945 2.668893 6.045701 6.179582 7.215436 2.813155 5.815072 5.246721 6.375780 3.493626 4.575489 3.693072 3.489429 0.000000 4.670611 4.109396 6.652311 4.985707 4.182956 5.893927 2.843696 7.113395 6.149951 3.739616 4.134067 4.855677 6.319659 2.420994 1.397330 2.753696 4.778393 5.535872 0.000000 3.600896 4.908749 6.091813 5.189488 3.115192 4.398958 1.208415 4.732984 4.659012 2.960975 2.412355 2.438696 4.174325 2.548601 1.500711 3.802650 4.031783 5.173060 2.481399 0.000000 4.781348 2.359681 6.099163 4.070303 4.784269 6.077900 5.030083 8.252009 6.927386 3.732344 5.298953 6.239524 7.346124 2.437134 2.806616 1.382784 4.424586 4.848859 2.414975 4.305809 0.000000 5.227833 3.622714 6.838257 4.886162 4.904299 6.540836 4.224891 8.223301 6.953801 4.228241 5.133310 6.034117 7.341329 2.800461 2.422258 2.385289 5.111855 5.656218 1.390312 3.773268 1.393919 0.000000 3.465159 5.256692 6.097779 5.627060 3.445459 3.761973 2.362970 3.459412 3.427842 2.800771 1.326401 1.330759 2.653440 3.058887 2.595578 4.419874 3.458962 5.242213 3.798373 1.521362 5.226352 4.961777 0.000000 3.985791 6.639677 6.301203 6.591086 4.273155 3.417031 4.199237 1.321305 3.475835 3.915743 2.672355 1.334719 1.340516 4.794346 4.698730 6.134837 4.132137 5.790030 5.985688 3.635326 7.171341 7.097075 2.232949 0.000000 4.724133 6.068026 7.215445 6.992067 5.243143 4.483573 4.435849 3.427825 1.330521 3.796394 1.345106 2.663211 1.325247 4.388422 4.333765 5.542571 3.520019 6.346105 5.468577 3.622289 6.462308 6.422440 2.231025 2.239818 0.000000 4.327717 7.794428 5.950288 6.824028 4.295786 3.525766 5.165117 1.447448 5.819794 5.105715 4.859950 2.659577 3.572053 6.066377 5.995204 7.377366 5.621785 5.942749 7.249621 4.914620 8.438594 8.371025 3.981523 2.369396 4.605216 0.000000 6.671771 7.611367 8.907147 8.865659 7.433393 6.137791 6.745173 4.741227 1.441180 5.708067 3.576087 4.867033 2.659779 6.397499 6.527356 7.337247 4.906385 8.079234 7.572535 5.961028 8.264868 8.366118 4.604388 3.999211 2.373590 6.154993 0.000000 3.219702 2.431020 4.532019 3.936371 4.451879 3.519564 6.092764 6.008172 4.854495 2.141278 4.225158 5.036923 5.027787 2.907173 4.195407 3.028513 1.092057 3.368032 5.216693 4.897747 4.325183 5.268637 4.498762 5.194562 4.536883 6.551559 5.680608 0.000000 2.787183 3.936899 4.563651 4.608653 4.074811 2.431139 5.624724 4.324542 3.879907 2.097448 3.410870 3.787691 3.475418 3.384886 4.347802 4.136683 1.088361 3.679529 5.636048 4.478397 5.468327 6.100112 3.599309 3.634442 3.339675 4.999120 4.524763 1.789250 0.000000 3.579186 3.393464 5.661801 5.006986 4.543847 3.808298 5.074983 5.188661 3.187319 2.077191 2.610011 4.020435 3.724872 2.664743 3.494241 3.292048 1.089577 4.503135 4.582445 3.880167 4.419633 4.959885 3.241818 4.128941 2.938879 5.981904 4.219420 1.783333 1.770673 0.000000 2.470852 2.952500 2.011351 2.010915 3.590320 2.952738 6.661128 6.479545 7.037590 2.920857 5.917747 5.678119 6.425075 3.708678 4.975691 3.724084 3.120824 1.092561 5.948330 5.666245 4.957307 5.945436 5.576589 6.048894 6.333829 6.446074 7.820401 2.715551 3.304804 4.165809 0.000000 5.420005 5.191613 7.467025 5.888261 4.742503 6.582595 2.534518 7.364342 6.497444 4.602053 4.457344 5.067727 6.628485 3.391620 2.134645 3.836048 5.661588 6.429702 1.082524 2.635463 3.402204 2.158299 4.054122 6.248615 5.796506 7.460520 7.920538 6.196053 6.445225 5.392527 6.918625 0.000000 5.576447 2.581357 6.553241 4.442222 5.656985 6.860693 6.096413 9.235518 7.764922 4.579982 6.279863 7.279862 8.297909 3.404468 3.888794 2.133078 5.110070 5.331692 3.409322 5.388301 1.082615 2.173919 6.275752 8.170982 7.394796 9.422096 9.066522 4.802682 6.168706 5.134803 5.327485 4.317801 0.000000 6.272046 4.500954 7.769907 5.743718 5.856569 7.605589 4.889849 9.209613 7.818004 5.311411 6.039977 6.980108 8.306765 3.883679 3.402640 3.368842 6.166825 6.622101 2.148684 4.629442 2.146526 1.083219 5.892681 8.072138 7.345706 9.334699 9.243669 6.280214 7.168233 5.965066 6.921733 2.492224 2.506790 0.000000 3.411147 7.011648 4.870858 5.822965 3.422350 2.625749 5.028069 2.085589 6.002345 4.430138 4.841203 2.667575 3.884805 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5.693852 8.677691 8.023330 6.200520 8.966231 8.942720 4.803018 3.918605 2.685606 5.939081 1.090924 6.553692 5.250803 5.063502 8.519341 8.252775 9.828597 9.803130 6.425650 6.274265 6.391935 0.000000 7.488359 7.991736 9.691948 9.526510 8.287135 7.030176 7.469802 5.828363 2.015862 6.377586 4.263284 5.837412 3.719130 6.954114 7.106311 7.757473 5.458968 8.793634 8.041365 6.672774 8.602594 8.729357 5.423084 5.051891 3.231416 7.238470 1.087852 6.107966 5.190485 4.659446 8.449815 8.394872 9.330463 9.549133 7.524610 7.642072 7.771864 1.792350 0.000000 6.338663 7.439162 8.371968 8.539590 7.251455 5.627129 7.113246 4.474339 2.092492 5.524332 3.939555 4.916303 2.639568 6.416924 6.742511 7.333229 4.588594 7.632260 7.896812 6.243137 8.390540 8.639581 4.825838 3.917846 2.691620 5.876043 1.091117 5.296258 4.013752 4.091933 7.303516 8.349948 9.161218 9.581182 6.110686 6.460023 6.313924 1.777799 1.793777 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:.8985,1.5868,-.0172;3.0636,-.7755,-1.8661;2.5529,3.5744,-.5469;3.5242,1.6177,-.3112;1.1768,1.4238,1.3972;-.1901,2.4093,-.5296;-.3355,-1.5533,2.9405;-3.5079,1.8771,.7371;-3.3222,-1.9825,-1.6398;.7167,.0549,-.6842;-1.7838,-1.6385,-.0368;-1.9221,.3168,1.3087;-3.4827,-.0248,-.4521;1.4783,-1.021,-.1342;1.0749,-1.6828,1.0361;2.6633,-1.4266,-.746;.1757,-.0799,-2.0512;2.4577,2.2598,-.8289;1.8765,-2.6967,1.5671;-.1978,-1.3483,1.7576;3.4481,-2.4514,-.25;3.0466,-3.0854,.9247;-1.3789,-.8418,.9433;-2.9463,.6971,.5419;-2.8734,-1.1797,-.6784;-2.8941,2.7604,1.7057;-4.4899,-1.5637,-2.3735;.9574,-.0129,-2.8108;-.5723,.6946,-2.2101;-.3097,-1.0537,-2.1098;2.4027,2.1018,-1.9086;1.5558,-3.1772,2.4826;4.3584,-2.7212,-.7702;3.6529,-3.8832,1.336;-1.8702,2.9821,1.4053;-2.9004,2.306,2.6965;-3.5082,3.6578,1.6858;-5.3419,-1.4421,-1.7032;-4.6729,-2.3645,-3.0867;-4.3033,-.6204,-2.8892; 0.2486546 0.1625700 0.1331714 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= 1.09D-06 NBF= 1178 NBsUse= 1174 1.00D-06 EigRej= 7.02D-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= 1315 1314 1315 1315 1315 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.54977657604 -1834.69508178324 -0.145305207199 -1834.69018554795 0.004896235292 -1834.69822361790 -0.008038069948 -1834.69839286005 -0.000169242153 -1834.69842599465 -0.000033134605 -1834.69843288374 -0.000006889089 -1834.69843357815 -0.000000694404 -1834.69843365697 -0.000000078828 -1834.69843366580 -0.000000008824 -1834.69843366590 -0.000000000104 -1834.69843366612 -0.000000000218 -1834.69843366617 -0.000000000045 -1834.69843367 13 1.828348930162e+03 -1.038860669528e+04 3.689708216149e+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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4.55695 4.56027 4.57101 4.57471 4.57577 4.58241 4.60255 4.62210 4.63944 4.64249 4.65693 4.66125 4.67635 4.68798 4.70671 4.71337 4.71589 4.72787 4.73275 4.74371 4.76029 4.76818 4.77137 4.79295 4.80115 4.81152 4.82089 4.83003 4.84535 4.85278 4.86271 4.87720 4.90021 4.91006 4.91169 4.92297 4.93056 4.94743 4.95963 4.98981 5.00092 5.01782 5.02570 5.03555 5.05567 5.06075 5.06367 5.07524 5.08958 5.09559 5.10940 5.11681 5.12810 5.13659 5.13893 5.15255 5.16497 5.18095 5.18830 5.22807 5.23552 5.24889 5.25370 5.26995 5.28059 5.30283 5.32500 5.32698 5.34084 5.35009 5.37753 5.38440 5.43283 5.43326 5.44679 5.45551 5.46930 5.48139 5.49412 5.50318 5.53656 5.54496 5.56463 5.58178 5.59298 5.62166 5.66033 5.67946 5.69316 5.70377 5.71542 5.72138 5.73774 5.74832 5.77747 5.80652 5.81845 5.82768 5.84541 5.85230 5.86273 5.86858 5.89583 5.90780 5.91519 5.92291 5.96239 5.97158 5.98226 5.98945 6.02280 6.03836 6.06125 6.08141 6.13376 6.24855 6.29836 6.33900 6.36625 6.39722 6.43510 6.45019 6.48329 6.49683 6.53269 6.53663 6.54411 6.58166 6.59476 6.60058 6.60738 6.61827 6.62339 6.64068 6.64726 6.65806 6.67076 6.67795 6.70770 6.72493 6.73553 6.73669 6.76515 6.77384 6.80452 6.81975 6.87438 6.89778 6.90562 6.92938 6.95570 6.98674 6.99219 7.07371 7.08646 7.12026 7.16624 7.17846 7.20025 7.24071 7.25735 7.26410 7.28043 7.28742 7.31176 7.32973 7.33325 7.33672 7.35153 7.35965 7.37063 7.37915 7.38095 7.38722 7.39082 7.40309 7.42203 7.43359 7.44511 7.45965 7.48566 7.50610 7.52611 7.53096 7.55145 7.58983 7.60743 7.61521 7.63370 7.64026 7.65097 7.67453 7.68781 7.69972 7.73556 7.75582 7.79221 7.84020 7.87799 7.90153 7.91223 7.91825 7.93689 7.93988 7.94233 7.94591 7.97517 7.98994 7.99690 8.03324 8.03641 8.05391 8.09974 8.11395 8.16186 8.17233 8.19473 8.27077 8.28372 8.31362 8.32652 8.40487 8.42095 8.45772 8.47522 8.51764 8.80221 8.85287 8.90405 9.24699 9.36946 10.39090 10.44490 10.47193 10.49461 10.54451 10.59946 10.60543 10.62747 10.69586 10.71410 10.72725 10.74607 10.98212 11.03109 11.19071 11.24087 11.25798 11.35438 11.36602 11.80698 14.37061 14.37603 14.40458 14.40749 14.41660 14.41771 14.43130 14.44707 14.45487 14.48962 14.49443 14.49935 14.51060 14.53640 14.54202 14.55601 14.64933 14.68160 14.82185 14.82663 15.00711 15.03010 15.08020 15.10403 15.12560 17.88796 17.99189 18.21773 19.28629 19.28859 19.32191 19.32871 19.35010 19.36200 19.37881 19.38639 19.39576 19.42918 19.43534 19.49958 19.64532 19.74678 19.79730 24.08204 24.28176 24.29385 24.30261 24.38657 24.93617 24.96855 25.03608 25.07342 25.20799 25.21308 25.35722 25.39579 25.77533 36.01995 36.31657 36.31755 36.45562 50.08849 50.18618 50.27782 50.29999 50.47367 66.96565 66.99660 67.03597 190.32446 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 0.540043 -0.557957 -0.380298 -0.334435 -0.318484 -0.435056 -0.757387 -0.634074 -0.563526 0.638611 -0.862077 -0.749133 -1.023213 -0.231398 0.424738 0.351264 -0.208003 0.515645 -0.308706 0.414591 -0.313256 -0.162703 0.268855 1.362238 1.353538 -0.149157 -0.087873 0.165211 0.181206 0.181971 0.192127 0.164300 0.153875 0.144395 0.213873 0.172304 0.147456 0.167158 0.150965 0.172372 -0.00000 0.8827 -1.8620 -4.5691 5.0122 -147.0366 -158.2355 -159.5095 -9.4543 0.9956 1.4724 7.8906 -3.3083 -4.5823 -9.4543 0.9956 1.4724 11.5766 34.3320 -70.8419 28.4468 -42.7696 -28.1369 -10.7435 27.9733 15.2780 -42.2244 -5569.4682 -3308.1077 -1851.7369 84.1096 70.2464 -107.6339 4.4797 20.7674 56.5985 -1355.1767 -1144.1077 -801.5052 66.9916 -22.6353 38.5586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 ALCAMI 2024-09-09T00:00:00.000 0 Single Point triafamone CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.6984337 RMSD=3.757e-09 Dipole=0.7359511,0.0472146,-1.8288817 Quadrupole=9.4177396,-6.5162467,-2.9014929,-2.6785265,0.477046,-0.0195945 PG=C01 [X(C14H13F3N4O5S1)] 0 0.2333645214 1.7155829207 0.5931763342 0 3.255773238 0.91876922 -1.3858229464 0 1.0807389373 4.1886555769 0.9593822493 0 2.6793508621 2.6871372017 0.8273500035 0 0.4366262162 1.1997294032 1.9337130552 0 -1.0357354636 2.261719683 0.129098009 0 0.0016521369 -2.4369840906 2.2763693372 0 -4.0180868279 0.3042368555 0.5403104975 0 -2.2385116755 -2.2902431006 -2.728037297 0 0.6805102351 0.513183566 -0.4925860649 0 -1.068479926 -2.01014796 -0.8287725517 0 -2.0225154456 -0.7561478632 0.9516825958 0 -3.2011954061 -0.989851764 -1.0998012248 0 1.736359801 -0.3759149873 -0.1256734712 0 1.5104403225 -1.4757449424 0.7168526012 0 3.0328923524 -0.1540956092 -0.5870737902 0 0.3391139227 0.6642218867 -1.9210105805 0 1.497377103 3.0818445334 0.3127401487 0 2.5822153013 -2.2906634141 1.0906654427 0 0.1498305098 -1.8248270839 1.2450726789 0 4.0958784067 -0.972751392 -0.2524786387 0 3.8611927677 -2.0485928422 0.6022124829 0 -1.0646575743 -1.4909588978 0.3917883847 0 -3.0491241288 -0.499128313 0.1383621631 0 -2.1946361034 -1.7453042633 -1.5150229585 0 -3.8514229858 0.9715858412 1.8138780562 0 -3.4148604999 -2.0562350057 -3.5270630074 0 1.1005562994 1.2239125301 -2.4683134705 0 -0.625259526 1.1624719826 -2.0001269465 0 0.2510574265 -0.3386448181 -2.3377633639 0 1.5916677944 3.2755292049 -0.7583738793 0 2.3870447019 -3.1196069954 1.7589619757 0 5.080608416 -0.7488967902 -0.6426734987 0 4.6823885189 -2.6956828606 0.8855408063 0 -2.959439639 1.5972495134 1.7881344931 0 -3.7708778903 0.2428750136 2.6206069081 0 -4.748048982 1.5770349281 1.9252846235 0 -4.303350458 -2.4419580901 -3.0251472642 0 -3.2331742761 -2.5944351861 -4.4548302742 0 -3.5460955764 -0.9897745788 -3.7167387166