Gaussian 16 GINC-DEPAZ05 ALCAMI Optimization triafamone CONF2 water EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 104 104 680 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H13F3N4O5S)] C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 393.2338095999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6524,1.2771,-1.1948;2.6212,1.6443,2.0101;1.3337,3.6668,-.475;2.9957,2.2913,-.8152;-.6458,1.8071,-1.5603;1.2936,.2247,-1.9588;.7139,-2.9494,-1.1095;-3.5456,-.4382,-2.1149;-3.1086,-.9997,2.3222;.5923,.7916,.3745;-1.3661,-1.4616,1.0255;-1.5676,-1.2537,-1.3138;-3.3828,-.6912,.0802;1.5821,-.1031,.8516;1.5609,-1.4602,.5164;2.594,.3508,1.6847;-.2626,1.5131,1.3276;1.8059,2.7015,-1.2755;2.5641,-2.3062,.9767;.5036,-2.0333,-.352;3.5715,-.4865,2.1808;3.5539,-1.8228,1.816;-.9061,-1.5212,-.2019;-2.7974,-.8074,-1.1052;-2.6333,-1.0456,1.1022;-3.0104,-.4968,-3.4393;-4.4514,-.5582,2.529;-.3372,.9081,2.226;-1.2629,1.6286,.9195;.1302,2.4906,1.5966;1.8864,3.0554,-2.306;2.5526,-3.3525,.7046;4.3418,-.091,2.8296;4.3192,-2.4886,2.1894;-3.7976,-.122,-4.0868;-2.7652,-1.5186,-3.7242;-2.129,.1343,-3.5397;-5.1658,-1.2077,2.0253;-4.5879,.4681,2.1912;-4.6121,-.6092,3.6018; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491180/Gau-531455.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491180/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triafamone CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4491 1.45 1.6438 1.8346 1.3341 1.3401 1.34 1.2071 1.3098 1.4297 1.3101 1.4286 1.417 1.4696 1.3121 1.336 1.3212 1.3248 1.3271 1.316 1.3981 1.3871 1.3907 1.4834 1.3793 1.0857 1.0865 1.0872 1.0925 1.3848 1.0812 1.5073 1.3854 1.082 1.081 1.086 1.0887 1.0888 1.089 1.0891 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.9182 108.4241 105.56 107.747 105.2065 107.1182 119.2577 119.1204 118.8373 119.6971 119.8693 113.6032 113.6097 114.7602 121.4377 120.3456 118.2112 120.0108 121.752 118.2236 118.5967 119.1017 122.3011 107.6386 110.1287 113.0583 107.8688 108.7258 109.2707 108.1435 107.786 109.8387 109.1566 110.8582 110.9631 120.2577 119.8484 119.8629 122.4388 118.8994 118.4881 118.8024 119.8881 121.3023 120.3578 120.0296 119.6125 127.0493 115.8792 116.9532 120.2538 114.3233 125.4227 114.1105 120.4713 125.4164 105.4744 111.4213 111.3924 109.342 109.3789 109.7232 111.4295 111.3512 105.5248 109.6544 109.384 109.3952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 161.7401 -32.6772 27.9729 -166.4445 -84.779 80.8037 55.9925 173.8825 -65.1088 -173.8851 -55.9951 65.0136 -59.4141 58.4759 179.4846 -1.2727 178.8599 -178.5601 62.8996 -59.9908 179.4688 -0.0642 61.2206 -61.5572 179.8458 -75.022 105.8485 119.4207 -59.7089 167.1194 49.7673 -72.7829 -27.4479 -144.8 92.6498 -1.9291 -177.8265 179.1245 -1.3693 4.2008 -179.9403 176.5646 -3.5836 -179.272 0.8685 -178.6884 1.8346 178.5605 -0.0723 -2.2919 179.0753 -0.8075 179.4764 -179.9646 0.3192 2.8789 -179.1514 -178.4405 -0.4709 147.0385 -37.8068 -31.6179 143.5368 -178.6321 0.3995 1.0827 -179.8857 -1.4537 178.6254 -179.423 0.6561 126.7813 -49.5459 -48.5482 135.1246 -0.5128 179.4084 -179.5302 0.3911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3068.4931290289 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= 1.18D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.39D-07 NBFU= 678 Berny optimization. local minimum Step number 21 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00286 0.00656 0.00838 0.01237 0.01313 0.01429 0.01692 0.01796 0.02085 0.02254 0.02260 0.02285 0.02307 0.02327 0.02423 0.02685 0.02697 0.02793 0.02833 0.02878 0.03344 0.03523 0.04184 0.04552 0.06220 0.06399 0.07185 0.07324 0.07934 0.08139 0.08425 0.09770 0.10227 0.10243 0.10801 0.10814 0.13916 0.14517 0.15772 0.15969 0.15989 0.15997 0.16000 0.16001 0.16004 0.16020 0.16064 0.16091 0.16268 0.16542 0.19049 0.21195 0.22088 0.22768 0.23497 0.23676 0.24024 0.24306 0.24689 0.24802 0.24905 0.24943 0.24995 0.25008 0.25066 0.25217 0.25663 0.25995 0.26409 0.26846 0.28971 0.31604 0.32927 0.34359 0.34472 0.34910 0.34927 0.34959 0.35024 0.35109 0.35246 0.35282 0.35320 0.35358 0.35750 0.35840 0.35871 0.36106 0.39350 0.41079 0.41336 0.43648 0.43753 0.44555 0.46798 0.48108 0.48758 0.49244 0.54354 0.56072 0.56133 0.57149 0.57720 0.59290 0.60622 0.62257 0.63466 0.64460 0.65052 0.73348 0.92414 0.96069 1.01610 -4.93516604e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.76135 2.76231 3.14911 3.55116 2.55639 2.55456 2.55216 2.30122 2.50516 2.74323 2.50611 2.73996 2.70393 2.80708 2.50009 2.54685 2.51944 2.52153 2.53092 2.50576 2.65836 2.63124 2.64240 2.81369 2.61472 2.05602 2.05539 2.05772 2.06302 2.62818 2.04544 2.86997 2.63230 2.04640 2.04616 2.05483 2.05933 2.05873 2.05967 2.05986 2.05488 2.11768 1.88352 1.83673 1.88509 1.84196 1.88826 2.07074 2.07370 2.07242 2.07156 2.07710 1.98127 1.98047 1.99742 2.11769 2.10532 2.06018 2.09189 2.12998 2.06129 2.06544 2.07637 2.14131 1.86372 1.90197 1.95427 1.89732 1.91657 1.92813 1.88456 1.89179 1.90367 1.89889 1.94101 1.94240 2.10224 2.07642 2.10412 2.13720 2.07763 2.06654 2.07071 2.08259 2.12975 2.09939 2.09602 2.08777 2.21701 2.02718 2.03847 2.09641 1.99300 2.19377 1.98716 2.10336 2.19256 1.82658 1.92459 1.92155 1.92754 1.93054 1.93063 1.92526 1.92389 1.82758 1.92890 1.92798 1.92801 2.88162 -0.63459 0.56334 -2.95287 -1.42255 1.34442 1.06413 3.11844 -1.04729 -2.96007 -0.90575 1.21170 -0.94578 1.10854 -3.05719 -0.03935 3.09885 -3.10112 1.10903 -1.02608 3.12575 -0.00130 1.06385 -1.07109 3.13830 -1.39868 1.74095 2.11874 -1.02482 2.82353 0.77702 -1.36132 -0.69370 -2.74021 1.40463 -0.03632 3.14136 3.12024 -0.03677 0.08923 -3.08865 3.05866 -0.07912 -3.11896 0.01902 -3.11363 0.04432 3.11175 -0.03748 -0.02792 3.10603 -0.01153 -3.14118 3.12816 -0.00149 0.03909 -3.13311 -3.09516 0.01582 2.60575 -0.60121 -0.54336 2.53287 -3.10971 0.01512 0.01988 -3.13848 -0.02047 3.11860 -3.13096 0.00811 2.16617 -0.94315 -0.91234 2.26153 -0.00874 3.13537 -3.13309 0.01101 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00001 -0.00004 0.00003 -0.00002 -0.00002 -0.00001 -0.00017 0.00022 0.00010 0.00006 0.00028 -0.00058 -0.00042 0.00001 0.00006 0.00048 -0.00017 -0.00002 0.00011 0.00004 -0.00013 0.00023 -0.00010 0.00023 -0.00056 0.00033 0.00012 -0.00007 -0.00006 0.00007 0.00005 -0.00015 0.00025 -0.00005 -0.00015 -0.00022 -0.00019 0.00058 0.00003 -0.00021 -0.00000 -0.00017 0.00004 0.00013 0.00015 0.00048 -0.00063 0.00007 -0.00007 -0.00000 0.00003 -0.00001 -0.00002 -0.00007 -0.00004 0.00011 -0.00017 0.00028 -0.00012 0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00034 0.00003 0.00026 0.00010 -0.00000 -0.00007 -0.00006 0.00009 -0.00000 0.00003 0.00133 0.00233 0.00134 0.00234 0.00127 0.00227 0.00199 0.00181 0.00204 0.00202 0.00184 0.00207 0.00196 0.00178 0.00201 -0.00181 -0.00187 0.00133 0.00133 0.00145 -0.00051 -0.00000 -0.00016 -0.00022 -0.00019 0.00030 0.00039 -0.00084 -0.00076 -0.00590 -0.00626 -0.00600 -0.00484 -0.00521 -0.00495 0.00056 0.00052 -0.00035 -0.00089 0.00052 0.00055 -0.00151 -0.00146 0.00123 0.00117 -0.00046 0.00010 0.00054 0.00083 0.00045 0.00074 -0.00096 -0.00072 -0.00088 -0.00064 0.00004 -0.00000 -0.00024 -0.00028 -0.00253 -0.00255 -0.00224 -0.00227 0.00055 0.00036 0.00031 0.00011 -0.00037 -0.00017 -0.00033 -0.00013 -0.00233 -0.00236 -0.00229 -0.00233 0.00021 0.00000 0.00041 0.00020 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -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 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00008 0.00003 -0.00008 0.00003 -0.00009 0.00007 0.00007 0.00008 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 -0.00008 -0.00012 0.00020 0.00021 0.00021 -0.00001 -0.00006 0.00007 0.00007 0.00007 -0.00007 -0.00007 0.00005 0.00005 0.00022 0.00022 0.00021 0.00010 0.00009 0.00008 -0.00005 0.00008 -0.00002 0.00003 0.00003 -0.00010 -0.00003 0.00001 0.00002 -0.00002 0.00005 -0.00000 0.00000 0.00003 -0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00007 0.00009 0.00009 0.00012 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00025 -0.00014 -0.00027 -0.00016 0.00000 -0.00000 -0.00000 -0.00001 2.76136 2.76230 3.14910 3.55114 2.55639 2.55456 2.55214 2.30123 2.50515 2.74324 2.50611 2.73996 2.70394 2.80708 2.50009 2.54686 2.51944 2.52152 2.53092 2.50576 2.65836 2.63124 2.64241 2.81367 2.61471 2.05602 2.05539 2.05772 2.06302 2.62817 2.04544 2.86996 2.63230 2.04640 2.04616 2.05483 2.05933 2.05873 2.05967 2.05986 2.05488 2.11768 1.88354 1.83670 1.88510 1.84196 1.88827 2.07073 2.07372 2.07239 2.07155 2.07710 1.98128 1.98047 1.99743 2.11768 2.10533 2.06018 2.09189 2.12997 2.06130 2.06544 2.07637 2.14131 1.86373 1.90198 1.95428 1.89732 1.91655 1.92812 1.88456 1.89181 1.90365 1.89888 1.94101 1.94240 2.10223 2.07643 2.10411 2.13721 2.07761 2.06655 2.07071 2.08260 2.12975 2.09939 2.09602 2.08777 2.21701 2.02717 2.03847 2.09640 1.99301 2.19377 1.98715 2.10338 2.19255 1.82658 1.92458 1.92155 1.92754 1.93054 1.93064 1.92526 1.92389 1.82759 1.92889 1.92797 1.92800 2.88166 -0.63467 0.56337 -2.95296 -1.42252 1.34433 1.06419 3.11851 -1.04721 -2.96002 -0.90570 1.21176 -0.94572 1.10860 -3.05712 -0.03944 3.09873 -3.10092 1.10924 -1.02588 3.12575 -0.00136 1.06392 -1.07102 3.13837 -1.39875 1.74088 2.11879 -1.02476 2.82375 0.77723 -1.36111 -0.69360 -2.74012 1.40472 -0.03637 3.14143 3.12021 -0.03673 0.08926 -3.08875 3.05863 -0.07911 -3.11894 0.01900 -3.11358 0.04432 3.11175 -0.03745 -0.02793 3.10605 -0.01151 -3.14117 3.12818 -0.00148 0.03908 -3.13313 -3.09519 0.01578 2.60582 -0.60111 -0.54326 2.53299 -3.10973 0.01511 0.01986 -3.13849 -0.02046 3.11861 -3.13095 0.00813 2.16592 -0.94329 -0.91261 2.26136 -0.00874 3.13536 -3.13309 0.01100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001090 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.242459e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.4612 1.4617 1.6664 1.8792 1.3528 1.3518 1.3505 1.2178 1.3257 1.4517 1.3262 1.4499 1.4309 1.4854 1.323 1.3477 1.3332 1.3343 1.3393 1.326 1.4067 1.3924 1.3983 1.4889 1.3836 1.088 1.0877 1.0889 1.0917 1.3908 1.0824 1.5187 1.393 1.0829 1.0828 1.0874 1.0897 1.0894 1.0899 1.09 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.3343 107.9179 105.2366 108.0079 105.5365 108.1895 118.6446 118.8142 118.7407 118.6917 119.0093 113.5186 113.4724 114.4439 121.3348 120.6257 118.0395 119.8565 122.0391 118.103 118.3412 118.9671 122.6882 106.7831 108.9747 111.9715 108.7086 109.8114 110.4737 107.9771 108.3917 109.0722 108.7982 111.2118 111.2914 120.4492 118.97 120.5573 122.4528 119.0392 118.4041 118.643 119.3238 122.0259 120.2862 120.0933 119.6203 127.0255 116.1487 116.7958 120.1153 114.1907 125.6937 113.8557 120.5138 125.6246 104.6551 110.2711 110.0967 110.44 110.6117 110.617 110.3091 110.2305 104.7128 110.5176 110.465 110.4666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 165.1048 -36.3594 32.2769 -169.1873 -81.5062 77.0297 60.97 178.6735 -60.0051 -169.5995 -51.8959 69.4254 -54.1891 63.5145 -175.1642 -2.2547 177.5508 -177.6811 63.5428 -58.7902 179.0925 -0.0745 60.9541 -61.3689 179.8114 -80.1382 99.7491 121.3949 -58.7178 161.7764 44.5199 -77.998 -39.7461 -157.0026 80.4795 -2.0811 179.9864 178.7764 -2.1065 5.1124 -176.9668 175.2485 -4.5331 -178.703 1.0899 -178.3979 2.5393 178.2904 -2.1475 -1.5998 177.9623 -0.6606 -179.9765 179.2304 -0.0856 2.2398 -179.5143 -177.3394 0.9065 149.2986 -34.4465 -31.132 145.123 -178.173 0.8666 1.1389 -179.8216 -1.1727 178.6825 -179.3907 0.4646 124.1123 -54.0385 -52.2732 129.5759 -0.5008 179.6433 -179.513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0556364699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.8329,1.6809,-.1963;3.1451,-.4975,1.7438;2.2994,2.6171,1.7785;3.4512,1.8585,.0679;-.2958,2.4908,.2569;1.0734,1.4398,-1.6178;-.323,-1.561,-2.9365;-3.6864,1.6398,-.7537;-3.0364,-2.0078,1.8676;.7435,.2032,.5689;-1.6556,-1.6811,.1333;-2.0164,.1587,-1.3285;-3.4115,-.1391,.5753;1.5324,-.8801,.0675;1.1216,-1.6277,-1.0511;2.7364,-1.2225,.6773;.265,.1557,1.9744;2.3638,2.5735,.4289;1.9339,-2.657,-1.5369;-.1705,-1.3676,-1.7439;3.5328,-2.261,.2281;3.1245,-2.9784,-.894;-1.3604,-.9242,-.9108;-3.008,.5262,-.5148;-2.7187,-1.2396,.8342;-3.294,2.4653,-1.8815;-4.1525,-1.6214,2.7085;-.0284,-.8732,2.1718;-.611,.793,2.0715;1.0378,.4606,2.6784;2.3903,3.578,.0021;1.6075,-3.2179,-2.4033;4.4579,-2.482,.7457;3.7385,-3.7904,-1.2626;-3.961,3.3231,-1.8398;-3.433,1.9201,-2.8148;-2.2569,2.7803,-1.772;-5.0726,-1.5899,2.1251;-3.9593,-.6529,3.1699;-4.2094,-2.3991,3.4665; 0.2532840 0.1602249 0.1390858 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= 703 703 703 703 703 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 680 RedAO= T EigKep= 1.34D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.47D-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= 705 704 705 705 705 MxSgAt= 40 MxSgA2= 40. 1 7.90946393e-01 -4.02164684e-01 2.06108638e+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 -0.001416883 0.001276898 0.000864068 -0.000260068 0.014041149 0.002942672 -0.002857609 0.008886209 0.007574166 0.010869595 -0.002085374 0.004352077 -0.012114737 0.004440217 -0.003495621 0.005240042 -0.009192494 -0.009340668 0.003469709 -0.013385039 -0.010998142 -0.011498079 0.004905105 -0.004479494 0.001872962 -0.001884964 0.013159468 -0.002833111 -0.000848364 0.000782112 0.005864864 -0.002259364 0.010273210 0.003293293 -0.001353282 -0.011320313 -0.011587555 0.004316950 0.001958802 0.001196678 -0.002095486 0.004023534 -0.000041699 -0.002082018 -0.003065582 0.001055322 -0.007613912 -0.000754654 -0.005935657 0.004910660 0.006287300 0.001665380 0.004414551 -0.011212017 0.001568825 -0.005181183 0.000302709 0.000286426 0.007130088 0.008469568 0.004130251 0.001698157 0.003391528 0.003277114 -0.003559021 0.001042772 0.005914172 -0.004096083 -0.000965411 0.002519815 -0.001508122 0.001781504 0.000620691 -0.000018902 -0.002860941 0.003421834 0.000316861 -0.012519281 -0.011653425 0.003711319 0.003809650 0.000466814 -0.002034505 0.000635326 -0.000911091 -0.000709165 -0.002086204 0.002772919 0.001317964 -0.000781767 -0.000236371 -0.000269505 -0.000118224 -0.001258707 -0.000612855 -0.001236296 -0.000112458 0.001535287 0.000343890 0.000927993 -0.000863080 0.000609925 -0.001884016 0.000650869 0.000137095 0.000075928 -0.001817926 0.001479827 0.001081884 0.000833797 0.002021510 0.000567994 -0.001557756 -0.001510364 0.001499933 0.001118059 -0.001195643 0.000941025 -0.000475737 0.001697910 0.014041149 0.005007251 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1834.57617464210 -1834.57631350269 -0.000138860590 -1834.57631128116 0.000002221524 -1834.57631593432 -0.000004653160 -1834.57631596568 -0.000000031359 -1834.57631599217 -0.000000026489 -1834.57631599421 -0.000000002036 -1834.57631599428 -0.000000000067 -1834.57631599408 0.000000000193 -1834.57631599423 -0.000000000145 -1834.57631599416 0.000000000068 -1834.57631599 11 1.828874418835e+03 -1.040830258640e+04 3.699538369839e+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) PT235340.100S 2024-09-21T07:58:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 0.736289 -0.122872 -0.056948 -0.041705 -0.032737 -0.071653 -0.240237 -0.170834 -0.116717 0.149174 0.016742 0.159809 -0.192738 -0.969854 0.308545 0.165783 -0.343704 -0.492167 0.384002 0.054254 -0.142504 -0.437768 -1.320916 0.197824 0.346048 -0.231831 -0.224991 0.223658 0.232839 0.226466 0.321525 0.178938 0.188235 0.185707 0.190957 0.188118 0.190404 0.185851 0.188363 0.190645 -0.00000 -89.09862 -24.73288 -24.73288 -24.71294 -19.18676 -19.18644 -19.15717 -19.15657 -19.15171 -14.39004 -14.33692 -14.33613 -14.33518 -10.38693 -10.32886 -10.32806 -10.30069 -10.28484 -10.28449 -10.25498 -10.22298 -10.22191 -10.21871 -10.21122 -10.20298 -10.20010 -10.19954 -8.16079 -6.12346 -6.12332 -6.12154 -1.30636 -1.25297 -1.24751 -1.15911 -1.12515 -1.11172 -1.08520 -1.05097 -1.02577 -0.98259 -0.92844 -0.91574 -0.88830 -0.80170 -0.78374 -0.77106 -0.75699 -0.74691 -0.72696 -0.71749 -0.68169 -0.66151 -0.64409 -0.63112 -0.61185 -0.59931 -0.59525 -0.59464 -0.58525 -0.56491 -0.55109 -0.54448 -0.52964 -0.52295 -0.52016 -0.51648 -0.49752 -0.49599 -0.49059 -0.48527 -0.48161 -0.47920 -0.47359 -0.46917 -0.45080 -0.45009 -0.44710 -0.44468 -0.43841 -0.43403 -0.42829 -0.42341 -0.41912 -0.41056 -0.39903 -0.39341 -0.38640 -0.38362 -0.38151 -0.37200 -0.36968 -0.36760 -0.36545 -0.35022 -0.33751 -0.31503 -0.30806 -0.30522 -0.30245 -0.29546 -0.28684 -0.27840 -0.27091 -0.09859 -0.05966 -0.04277 -0.03419 -0.00123 0.00458 0.00801 0.00949 0.01306 0.02050 0.02274 0.02799 0.03042 0.03416 0.03664 0.04022 0.04179 0.04767 0.05332 0.05733 0.06110 0.06369 0.06612 0.06955 0.07107 0.07760 0.07883 0.08454 0.08716 0.08827 0.09596 0.09787 0.10095 0.10425 0.10767 0.11185 0.11642 0.11712 0.12190 0.12338 0.12658 0.13074 0.13250 0.13917 0.13966 0.14102 0.14549 0.14815 0.15388 0.15454 0.15552 0.15849 0.16298 0.16456 0.16880 0.17314 0.17444 0.17696 0.17963 0.18268 0.18543 0.18923 0.18978 0.19091 0.19248 0.19985 0.20540 0.20726 0.20968 0.21370 0.21734 0.22020 0.22155 0.22271 0.22742 0.23054 0.23338 0.23492 0.23651 0.23958 0.24291 0.24916 0.25153 0.25536 0.25974 0.26305 0.26378 0.26623 0.26973 0.27362 0.27615 0.28043 0.28293 0.28466 0.28801 0.29268 0.29639 0.29870 0.29975 0.30229 0.30535 0.30905 0.31003 0.31543 0.31564 0.31855 0.31945 0.32481 0.32656 0.33154 0.33386 0.33647 0.34088 0.34328 0.34624 0.34900 0.35027 0.35651 0.36055 0.36881 0.37201 0.37750 0.38072 0.38462 0.38584 0.38857 0.39300 0.39577 0.40083 0.40226 0.40682 0.41048 0.41408 0.41725 0.42306 0.42793 0.43161 0.43608 0.44038 0.44291 0.44702 0.45520 0.45682 0.45846 0.46549 0.46794 0.47259 0.47512 0.47935 0.48215 0.48877 0.50316 0.50978 0.51935 0.52730 0.52915 0.54080 0.54811 0.55323 0.55908 0.56467 0.57151 0.57493 0.57994 0.58138 0.58652 0.59335 0.60663 0.61302 0.61579 0.61703 0.62857 0.63275 0.64032 0.64746 0.65387 0.65969 0.66315 0.66957 0.67140 0.67803 0.69040 0.70141 0.70349 0.70533 0.70893 0.71691 0.72622 0.72826 0.73377 0.73712 0.73901 0.74603 0.75697 0.76177 0.77343 0.77900 0.78343 0.78699 0.79261 0.80274 0.80703 0.81698 0.81818 0.82349 0.82796 0.83046 0.84520 0.85266 0.86273 0.87803 0.89092 0.90368 0.90765 0.91872 0.92367 0.92775 0.93695 0.94567 0.94865 0.95955 0.96560 0.97009 0.97936 0.98438 0.98628 0.99554 1.00991 1.01490 1.01980 1.02833 1.03258 1.04564 1.05040 1.05267 1.05888 1.06801 1.07410 1.07761 1.08514 1.09298 1.09483 1.10309 1.11116 1.13120 1.13283 1.13644 1.14271 1.15514 1.17487 1.18015 1.18679 1.19141 1.20124 1.21407 1.22280 1.22847 1.23522 1.23666 1.24404 1.25003 1.26139 1.27689 1.28843 1.29853 1.30476 1.30780 1.32564 1.33302 1.33601 1.34934 1.35538 1.36475 1.37042 1.37537 1.38558 1.39485 1.39933 1.40789 1.40945 1.42111 1.43357 1.43907 1.45074 1.45824 1.46316 1.47840 1.48523 1.49067 1.49816 1.50785 1.51683 1.52199 1.52883 1.53812 1.54515 1.54956 1.55686 1.56063 1.56958 1.57848 1.58544 1.58897 1.59449 1.60898 1.61644 1.61910 1.62853 1.63689 1.64453 1.65237 1.65685 1.67396 1.68181 1.68769 1.69598 1.69845 1.70811 1.72670 1.72854 1.73229 1.73915 1.74430 1.74631 1.74978 1.77001 1.77835 1.78282 1.79520 1.80309 1.81512 1.82372 1.83439 1.83714 1.84848 1.85676 1.87516 1.87970 1.89377 1.90308 1.91204 1.91880 1.92009 1.92905 1.95080 1.95486 1.96960 1.97586 1.98276 1.99841 2.00432 2.02609 2.03582 2.04176 2.04786 2.05304 2.05944 2.08791 2.09656 2.11202 2.11633 2.12626 2.12996 2.13995 2.14543 2.17037 2.18025 2.19142 2.19971 2.21346 2.21718 2.23021 2.23757 2.27035 2.29135 2.32013 2.35110 2.37077 2.39802 2.40041 2.41529 2.42446 2.43434 2.44419 2.45314 2.47404 2.49670 2.50723 2.52117 2.52208 2.53266 2.54039 2.54686 2.55598 2.56683 2.57749 2.59807 2.60627 2.62149 2.64680 2.66116 2.67840 2.68849 2.70344 2.70564 2.70797 2.71448 2.71960 2.73534 2.73664 2.74218 2.74399 2.75099 2.76543 2.77284 2.77312 2.78343 2.79480 2.80563 2.80820 2.80952 2.82137 2.82562 2.83770 2.83954 2.85271 2.85314 2.86274 2.86795 2.87434 2.88646 2.90395 2.91059 2.91396 2.94948 2.95620 2.97944 2.99529 3.01092 3.01885 3.03665 3.05072 3.06327 3.07431 3.08156 3.08700 3.11368 3.12317 3.14711 3.15613 3.16994 3.18840 3.20872 3.23403 3.24198 3.24256 3.27834 3.29861 3.32854 3.35719 3.35941 3.37410 3.40950 3.43445 3.45581 3.48170 3.51784 3.55069 3.57740 3.58454 3.60454 3.63981 3.65634 3.66697 3.71120 3.74935 3.75720 3.76958 3.78832 3.78964 3.79186 3.79910 3.80573 3.80782 3.81029 3.81567 3.83053 3.83610 3.86699 3.96009 3.96483 3.98128 3.98403 3.99575 3.99941 4.01127 4.01756 4.04280 4.06017 4.06765 4.10184 4.10436 4.11240 4.12664 4.14262 4.19713 4.30854 4.43343 4.44311 4.50522 4.51726 4.66321 4.83600 4.83815 4.89452 4.90899 4.94022 4.96205 5.02075 5.02989 5.07457 5.09266 5.11233 5.13378 5.17236 5.18491 5.21688 5.25643 5.32475 5.37878 5.41174 5.72775 5.77065 5.85468 6.29907 6.34977 6.36011 6.37750 6.40434 6.50326 6.52805 6.72460 6.78263 8.23754 17.40343 17.45104 17.55211 23.57785 23.62130 23.81335 23.82166 23.86958 23.91251 23.92074 23.92757 23.94029 23.96855 23.99184 24.03613 24.06521 24.16672 35.53581 35.56975 35.68620 35.69879 49.88446 49.91899 49.92972 49.97538 49.98831 66.74833 66.78741 66.81613 189.36849 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 0.722890 -0.132304 -0.059347 -0.040562 -0.065725 -0.071313 -0.246170 -0.183231 -0.133752 0.151119 0.026107 0.167312 -0.160817 -0.783979 0.352811 0.067760 -0.331951 -0.490327 0.325990 -0.036498 -0.197084 -0.487430 -1.126371 0.157450 0.317943 -0.232832 -0.227427 0.223228 0.228129 0.224564 0.324480 0.182715 0.192319 0.189628 0.192937 0.190191 0.196627 0.188623 0.191527 0.192772 -0.00000 9.12677742e-01 -3.06711265e-01 2.15414976e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3198 -0.7796 5.4753 5.9973 -138.6418 -144.4248 -165.9676 -6.7503 -6.4310 -7.7642 11.0363 5.2533 -16.2895 -6.7503 -6.4310 -7.7642 29.1815 73.0611 103.5400 72.1361 -45.6127 20.5682 -42.6262 14.2153 -23.3107 44.3538 -5391.2779 -2835.4534 -2033.8622 14.9910 -76.1020 -5.0753 0.8928 -72.6897 -110.6346 -1137.4012 -1112.3931 -811.7455 -138.9568 -1.1708 -0.6394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.576316 2.475E-9 4.659E-6 9.903118,-11.6213892,1.7182712,-0.2314784,3.2972912,-8.1871892 C01 [X(C14H13F3N4O5S1)] 0.3185854 1.4462479 1.8369225 0.000008140 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0.000004265 0.000002152 0.000004977 0.000001455 -0.000000184 0.000001725 -0.000000491 -0.000000038 0.000000377 -0.000001907 0.000001256 -0.000003112 -0.000003210 -0.000002005 -0.000001329 0.000003515 0.000001224 -0.000000878 -0.000002746 -0.000000359 -0.000001900 -0.000000565 -0.000000988 -0.000000948 0.000000819 -0.000003947 -0.000003275 0.000002005 -0.000000398 -0.000002502 0.000000834 -0.000000448 0.000005569 0.000003790 0.000000403 0.000004556 0.000001573 0.000000384 0.000007503 0.000002628 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:.6433,1.2865,-1.2354;2.5854,1.665,1.9173;1.3866,3.6443,-.3326;3.0467,2.3127,-.8792;-.657,1.8386,-1.6093;1.2914,.2545,-2.0426;.6892,-3.1078,-1.0301;-3.5101,-.3643,-2.1076;-3.1594,-1.037,2.3671;.5301,.7219,.3284;-1.4077,-1.5566,1.0701;-1.5777,-1.3177,-1.2892;-3.3931,-.671,.1056;1.553,-.1488,.8213;1.5592,-1.5204,.5091;2.5767,.3439,1.6263;-.3053,1.4741,1.2995;1.8228,2.7493,-1.247;2.5936,-2.3363,.9778;.4844,-2.1497,-.3069;3.5869,-.459,2.1255;3.5928,-1.8109,1.79;-.9332,-1.6242,-.1631;-2.7916,-.8031,-1.0836;-2.6679,-1.0835,1.1362;-2.9285,-.4114,-3.4368;-4.5018,-.5259,2.5647;-.5127,.7973,2.1257;-1.2458,1.7423,.8236;.2017,2.3638,1.6695;1.8415,3.1846,-2.248;2.5884,-3.3882,.7224;4.3549,-.0187,2.7493;4.3792,-2.4525,2.1672;-3.6816,.0338,-4.0826;-2.7386,-1.4439,-3.7294;-2.0079,.1704,-3.4635;-5.2237,-1.1411,2.0276;-4.5628,.511,2.2342;-4.668,-.5936,3.6372; Gaussian 16 GINC-DEPAZ05 ALCAMI Optimization triafamone CONF2 water EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6433,1.2865,-1.2354;2.5854,1.665,1.9173;1.3866,3.6443,-.3326;3.0467,2.3127,-.8791;-.657,1.8386,-1.6093;1.2914,.2545,-2.0426;.6892,-3.1078,-1.0301;-3.5101,-.3643,-2.1076;-3.1594,-1.037,2.3671;.5301,.7219,.3284;-1.4077,-1.5566,1.0701;-1.5777,-1.3177,-1.2892;-3.3931,-.671,.1056;1.553,-.1488,.8213;1.5592,-1.5204,.5091;2.5767,.3439,1.6263;-.3053,1.4741,1.2995;1.8228,2.7493,-1.247;2.5936,-2.3363,.9778;.4844,-2.1497,-.3069;3.5869,-.459,2.1255;3.5928,-1.8109,1.79;-.9332,-1.6242,-.1631;-2.7916,-.8031,-1.0836;-2.6679,-1.0835,1.1362;-2.9285,-.4114,-3.4368;-4.5018,-.5259,2.5647;-.5127,.7973,2.1257;-1.2458,1.7423,.8236;.2017,2.3638,1.6695;1.8415,3.1846,-2.248;2.5884,-3.3882,.7224;4.3549,-.0187,2.7493;4.3792,-2.4525,2.1672;-3.6816,.0338,-4.0826;-2.7386,-1.4439,-3.7294;-2.0079,.1704,-3.4635;-5.2237,-1.1411,2.0276;-4.5628,.511,2.2342;-4.668,-.5936,3.6372; Optimization triafamone CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4612 1.4617 1.6664 1.8792 1.3528 1.3518 1.3505 1.2178 1.3257 1.4517 1.3262 1.4499 1.4309 1.4854 1.323 1.3477 1.3332 1.3343 1.3393 1.326 1.4067 1.3924 1.3983 1.4889 1.3836 1.088 1.0877 1.0889 1.0917 1.3908 1.0824 1.5187 1.393 1.0829 1.0828 1.0874 1.0897 1.0894 1.0899 1.09 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.3343 107.9179 105.2366 108.0079 105.5365 108.1895 118.6446 118.8142 118.7407 118.6917 119.0093 113.5186 113.4724 114.4439 121.3348 120.6257 118.0395 119.8565 122.0391 118.103 118.3412 118.9671 122.6882 106.7831 108.9747 111.9715 108.7086 109.8114 110.4737 107.9771 108.3917 109.0722 108.7982 111.2118 111.2914 120.4492 118.97 120.5573 122.4528 119.0392 118.4041 118.643 119.3238 122.0259 120.2862 120.0933 119.6203 127.0255 116.1487 116.7958 120.1153 114.1907 125.6937 113.8557 120.5138 125.6246 104.6551 110.2711 110.0967 110.44 110.6117 110.617 110.3091 110.2305 104.7128 110.5176 110.465 110.4666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 165.1048 -36.3594 32.2769 -169.1873 -81.5062 77.0297 60.97 178.6735 -60.0051 -169.5995 -51.8959 69.4254 -54.1891 63.5145 -175.1642 -2.2547 177.5508 -177.6811 63.5428 -58.7902 179.0925 -0.0745 60.9541 -61.3689 179.8114 -80.1382 99.7491 121.3949 -58.7178 161.7764 44.5199 -77.998 -39.7461 -157.0026 80.4795 -2.0811 179.9864 178.7764 -2.1065 5.1124 -176.9668 175.2485 -4.5331 -178.703 1.0899 -178.3979 2.5393 178.2904 -2.1475 -1.5998 177.9623 -0.6606 -179.9765 179.2304 -0.0856 2.2398 -179.5143 -177.3394 0.9065 149.2986 -34.4465 -31.132 145.123 -178.173 0.8666 1.1389 -179.8216 -1.1727 178.6825 -179.3907 0.4646 124.1123 -54.0385 -52.2732 129.5759 -0.5008 179.6433 -179.513 0.631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00286 0.00445 0.00492 0.00503 0.00993 0.01139 0.01390 0.01456 0.01507 0.01571 0.01643 0.01784 0.01921 0.01990 0.02236 0.02379 0.02550 0.02790 0.02804 0.03220 0.03529 0.04231 0.04660 0.05929 0.05968 0.06017 0.06507 0.07014 0.07484 0.08112 0.08181 0.08193 0.08295 0.08336 0.09263 0.09713 0.10622 0.11628 0.12029 0.12194 0.12451 0.12617 0.12659 0.14148 0.15822 0.16223 0.16618 0.17495 0.17905 0.18091 0.18197 0.18572 0.18604 0.18621 0.18822 0.18899 0.18969 0.19168 0.19423 0.20218 0.20558 0.21719 0.22479 0.22705 0.22791 0.23781 0.24132 0.24901 0.25980 0.27531 0.28037 0.29186 0.29977 0.30787 0.31445 0.31824 0.32535 0.32901 0.33075 0.34144 0.34232 0.34233 0.34303 0.34626 0.34639 0.34713 0.35294 0.35481 0.35624 0.35693 0.35758 0.36063 0.36330 0.36685 0.38161 0.38726 0.40650 0.42495 0.42966 0.43689 0.44496 0.45880 0.47208 0.51243 0.51400 0.53361 0.55069 0.56833 0.58223 0.58611 0.63094 0.78700 0.87180 Angle between quadratic step and forces= 71.49 degrees. 1 2 0.00029858 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.76135 2.76231 3.14911 3.55116 2.55639 2.55456 2.55216 2.30122 2.50516 2.74323 2.50611 2.73996 2.70393 2.80708 2.50009 2.54685 2.51944 2.52153 2.53092 2.50576 2.65836 2.63124 2.64240 2.81369 2.61472 2.05602 2.05539 2.05772 2.06302 2.62818 2.04544 2.86997 2.63230 2.04640 2.04616 2.05483 2.05933 2.05873 2.05967 2.05986 2.05488 2.11768 1.88352 1.83673 1.88509 1.84196 1.88826 2.07074 2.07370 2.07242 2.07156 2.07710 1.98127 1.98047 1.99742 2.11769 2.10532 2.06018 2.09189 2.12998 2.06129 2.06544 2.07637 2.14131 1.86372 1.90197 1.95427 1.89732 1.91657 1.92813 1.88456 1.89179 1.90367 1.89889 1.94101 1.94240 2.10224 2.07642 2.10412 2.13720 2.07763 2.06654 2.07071 2.08259 2.12975 2.09939 2.09602 2.08777 2.21701 2.02718 2.03847 2.09641 1.99300 2.19377 1.98716 2.10336 2.19256 1.82658 1.92459 1.92155 1.92754 1.93054 1.93063 1.92526 1.92389 1.82758 1.92890 1.92798 1.92801 2.88162 -0.63459 0.56334 -2.95287 -1.42255 1.34442 1.06413 3.11844 -1.04729 -2.96007 -0.90575 1.21170 -0.94578 1.10854 -3.05719 -0.03935 3.09885 -3.10112 1.10903 -1.02608 3.12575 -0.00130 1.06385 -1.07109 3.13830 -1.39868 1.74095 2.11874 -1.02482 2.82353 0.77702 -1.36132 -0.69370 -2.74021 1.40463 -0.03632 3.14136 3.12024 -0.03677 0.08923 -3.08865 3.05866 -0.07912 -3.11896 0.01902 -3.11363 0.04432 3.11175 -0.03748 -0.02792 3.10603 -0.01153 -3.14118 3.12816 -0.00149 0.03909 -3.13311 -3.09516 0.01582 2.60575 -0.60121 -0.54336 2.53287 -3.10971 0.01512 0.01988 -3.13848 -0.02047 3.11860 -3.13096 0.00811 2.16617 -0.94315 -0.91234 2.26153 -0.00874 3.13537 -3.13309 0.01101 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00004 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00014 0.00002 -0.00013 0.00000 -0.00016 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00030 -0.00030 0.00051 0.00052 0.00052 -0.00002 -0.00010 0.00015 0.00015 0.00015 -0.00008 -0.00007 0.00008 0.00010 0.00038 0.00039 0.00038 0.00022 0.00023 0.00021 -0.00006 0.00007 -0.00001 0.00007 0.00002 -0.00011 0.00002 0.00002 -0.00001 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 0.00012 0.00015 0.00012 0.00015 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00028 -0.00017 -0.00032 -0.00020 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00004 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00014 0.00002 -0.00013 0.00000 -0.00016 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00030 -0.00030 0.00051 0.00052 0.00052 -0.00002 -0.00010 0.00015 0.00015 0.00015 -0.00008 -0.00007 0.00008 0.00010 0.00038 0.00039 0.00038 0.00022 0.00023 0.00021 -0.00006 0.00007 -0.00001 0.00007 0.00002 -0.00011 0.00002 0.00002 -0.00001 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 0.00012 0.00015 0.00012 0.00015 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00028 -0.00017 -0.00032 -0.00020 -0.00000 -0.00001 -0.00000 -0.00001 2.76136 2.76230 3.14911 3.55114 2.55638 2.55456 2.55214 2.30124 2.50515 2.74323 2.50610 2.73995 2.70396 2.80708 2.50009 2.54686 2.51944 2.52152 2.53092 2.50575 2.65836 2.63124 2.64241 2.81365 2.61471 2.05602 2.05539 2.05772 2.06302 2.62817 2.04544 2.86996 2.63230 2.04640 2.04616 2.05483 2.05933 2.05873 2.05967 2.05986 2.05488 2.11767 1.88354 1.83670 1.88509 1.84197 1.88828 2.07073 2.07372 2.07239 2.07153 2.07711 1.98128 1.98047 1.99743 2.11768 2.10532 2.06018 2.09189 2.12997 2.06131 2.06545 2.07637 2.14131 1.86372 1.90197 1.95430 1.89731 1.91654 1.92813 1.88457 1.89182 1.90366 1.89888 1.94100 1.94240 2.10223 2.07642 2.10412 2.13722 2.07760 2.06656 2.07071 2.08259 2.12975 2.09939 2.09602 2.08777 2.21701 2.02718 2.03848 2.09640 1.99302 2.19376 1.98715 2.10338 2.19255 1.82658 1.92458 1.92155 1.92754 1.93054 1.93064 1.92526 1.92390 1.82759 1.92889 1.92797 1.92800 2.88164 -0.63474 0.56336 -2.95301 -1.42255 1.34426 1.06413 3.11846 -1.04727 -2.96009 -0.90576 1.21170 -0.94579 1.10854 -3.05718 -0.03965 3.09855 -3.10061 1.10955 -1.02557 3.12574 -0.00140 1.06400 -1.07094 3.13845 -1.39876 1.74088 2.11882 -1.02472 2.82392 0.77741 -1.36094 -0.69348 -2.73998 1.40484 -0.03638 3.14142 3.12023 -0.03669 0.08925 -3.08876 3.05869 -0.07909 -3.11897 0.01901 -3.11358 0.04428 3.11175 -0.03749 -0.02795 3.10601 -0.01151 -3.14116 3.12820 -0.00146 0.03909 -3.13314 -3.09516 0.01580 2.60587 -0.60105 -0.54324 2.53302 -3.10973 0.01510 0.01985 -3.13850 -0.02045 3.11862 -3.13092 0.00815 2.16588 -0.94332 -0.91266 2.26132 -0.00874 3.13535 -3.13309 0.01100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001610 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.106216e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.4612 1.4617 1.6664 1.8792 1.3528 1.3518 1.3505 1.2178 1.3257 1.4517 1.3262 1.4499 1.4309 1.4854 1.323 1.3477 1.3332 1.3343 1.3393 1.326 1.4067 1.3924 1.3983 1.4889 1.3836 1.088 1.0877 1.0889 1.0917 1.3908 1.0824 1.5187 1.393 1.0829 1.0828 1.0874 1.0897 1.0894 1.0899 1.09 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.3343 107.9179 105.2366 108.0079 105.5365 108.1895 118.6446 118.8142 118.7407 118.6917 119.0093 113.5186 113.4724 114.4439 121.3348 120.6257 118.0395 119.8565 122.0391 118.103 118.3412 118.9671 122.6882 106.7831 108.9747 111.9715 108.7086 109.8114 110.4737 107.9771 108.3917 109.0722 108.7982 111.2118 111.2914 120.4492 118.97 120.5573 122.4528 119.0392 118.4041 118.643 119.3238 122.0259 120.2862 120.0933 119.6203 127.0255 116.1487 116.7958 120.1153 114.1907 125.6937 113.8557 120.5138 125.6246 104.6551 110.2711 110.0967 110.44 110.6117 110.617 110.3091 110.2305 104.7128 110.5176 110.465 110.4666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 165.1048 -36.3594 32.2769 -169.1873 -81.5062 77.0297 60.97 178.6735 -60.0051 -169.5995 -51.8959 69.4254 -54.1891 63.5145 -175.1642 -2.2547 177.5508 -177.6811 63.5428 -58.7902 179.0925 -0.0745 60.9541 -61.3689 179.8114 -80.1382 99.7491 121.3949 -58.7178 161.7764 44.5199 -77.998 -39.7461 -157.0026 80.4795 -2.0811 179.9864 178.7764 -2.1065 5.1124 -176.9668 175.2485 -4.5331 -178.703 1.0899 -178.3979 2.5393 178.2904 -2.1475 -1.5998 177.9623 -0.6606 -179.9765 179.2304 -0.0856 2.2398 -179.5143 -177.3394 0.9065 149.2986 -34.4465 -31.132 145.123 -178.173 0.8666 1.1389 -179.8216 -1.1727 178.6825 -179.3907 0.4646 124.1123 -54.0385 -52.2732 129.5759 -0.5008 179.6433 -179.513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3045.3566099234 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 -0.0556284656 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.722241 0.000000 2.631889 3.227509 0.000000 2.637578 2.907342 2.197266 0.000000 1.461245 4.793759 3.011044 3.804649 0.000000 1.461749 4.398342 3.797897 2.944688 2.548233 0.000000 4.399346 5.921401 6.823772 5.912985 5.158965 3.562766 0.000000 4.553704 7.581143 6.572421 7.188028 3.638886 4.841664 5.130498 0.000000 5.730329 6.364435 7.061725 7.763679 5.508396 6.397143 5.535398 4.538552 0.000000 1.666438 2.763839 3.116223 3.212877 2.531911 2.533740 4.066616 4.841150 4.567498 0.000000 4.195771 5.200119 6.068274 6.213908 4.389720 4.500445 3.348678 3.992428 2.240727 3.081598 0.000000 3.423075 6.042368 5.858617 5.893542 3.303420 3.357303 2.900084 2.304974 3.993611 3.349506 2.377414 0.000000 4.682151 6.669501 6.454372 7.165491 4.089679 5.236090 4.888073 2.237461 2.302766 4.169066 2.378341 2.378977 0.000000 2.667859 2.357361 3.968162 3.343908 3.839412 2.903965 3.595771 5.853170 5.038357 1.430858 3.287737 3.952433 5.024825 0.000000 3.429421 3.630885 5.235681 4.339685 4.547753 3.119823 2.376084 5.820813 5.094270 2.473823 3.019691 3.621510 5.040862 1.406744 0.000000 3.579912 1.352784 4.018175 3.220926 4.812405 3.888568 4.746953 7.175813 5.946262 2.452751 4.449283 5.340410 6.243461 1.392391 2.399835 0.000000 2.713011 2.962153 3.199310 4.084802 2.952485 3.899531 5.235392 5.025794 3.948571 1.485445 3.233060 4.014250 3.944781 2.513044 3.614983 3.112797 0.000000 1.879191 3.430782 1.351817 1.350543 2.666440 2.672002 5.969798 6.234990 7.226332 2.874626 5.860496 5.301515 6.382319 3.570642 4.624282 3.822300 3.555180 0.000000 4.671910 4.110172 6.240321 5.026666 5.889742 4.187016 2.872887 7.117829 6.059296 3.745990 4.077538 4.855564 6.274917 2.427484 1.398300 2.757652 4.798518 5.604257 0.000000 3.562973 4.890129 5.863851 5.177473 4.348071 3.073161 1.217752 4.731456 4.654657 2.941366 2.414084 2.430978 4.170410 2.533417 1.488943 3.785869 4.041737 5.164838 2.476625 0.000000 4.796616 2.357443 5.265003 4.123352 6.102297 4.811650 5.036993 8.264148 6.775345 3.737442 5.221551 6.250703 7.269525 2.436021 2.801998 1.383648 4.423579 4.977852 2.414245 4.289600 0.000000 5.238945 3.621162 6.255520 4.942336 6.552433 4.924568 4.250409 8.230143 6.820862 4.234569 5.058415 6.038127 7.275965 2.803903 2.420857 2.388003 5.121172 5.757753 1.390771 3.764793 1.392953 0.000000 3.479557 5.246699 5.759085 5.643781 3.762839 3.465736 2.363240 3.465409 3.420893 2.808350 1.322992 1.333232 2.651810 3.054006 2.583565 4.403926 3.483189 5.281884 3.774493 1.518724 5.198753 4.932956 0.000000 4.023377 6.633974 6.148197 6.620893 3.436800 4.325393 4.174924 1.325673 3.478147 3.918247 2.668580 1.334334 1.339303 4.788729 4.688356 6.121871 4.128732 5.825719 5.966559 3.626123 7.148583 7.073434 2.230497 0.000000 4.712242 5.980114 6.399042 6.946447 4.485555 5.250873 4.478922 3.427697 1.326175 3.760177 1.347738 2.669467 1.325991 4.334597 4.295692 5.457384 3.485644 6.366831 5.410887 3.627203 6.363291 6.336626 2.233772 2.240922 0.000000 4.526263 7.961328 6.686228 7.047479 3.682788 4.493918 5.113783 1.451657 5.842109 5.236722 4.892508 2.694139 3.582236 6.187447 6.077836 7.517524 5.733172 6.112382 7.327198 4.946367 8.566993 8.473851 4.021160 2.389510 4.629539 0.000000 6.648098 7.446358 7.775440 8.769178 6.147799 7.442977 6.821632 4.779101 1.449924 5.646043 3.587460 4.901987 2.701301 6.312075 6.476956 7.193189 4.817855 8.078160 7.492670 5.978722 8.100924 8.232495 4.624041 4.038803 2.390510 6.205357 0.000000 3.587877 3.224123 4.213743 4.898532 3.880095 4.574384 5.162747 5.315513 3.229197 2.079329 2.730603 4.155628 3.812258 2.619925 3.504108 3.162185 1.087997 4.543151 4.559248 3.949302 4.287832 4.875549 3.358463 4.249063 3.026756 6.183804 4.225678 0.000000 2.831230 3.985048 3.447254 4.653029 2.504943 4.106871 5.541120 4.261073 3.710604 2.107185 3.312035 3.733323 3.309137 3.377788 4.314240 4.148616 1.087664 3.836370 5.603554 4.406751 5.467705 6.080393 3.522027 3.536405 3.178863 5.061781 4.333333 1.768021 0.000000 3.129610 2.496379 2.655526 3.820034 3.429826 4.406490 6.120849 5.957110 4.832096 2.145370 4.280089 5.047209 4.957702 2.976381 4.275189 3.118064 1.088900 3.358971 5.318944 4.935418 4.431228 5.379811 4.533335 5.154556 4.516983 6.601209 5.592416 1.781152 1.788083 0.000000 2.462494 4.495831 2.021671 2.021513 2.908943 2.988335 6.511967 6.422908 8.008085 3.797690 6.636652 5.734189 6.914204 4.540364 5.460602 4.860031 4.485401 1.091703 6.438316 5.836455 5.953952 6.657868 5.930465 6.222767 7.071351 6.090817 8.784479 5.510972 4.587617 4.325460 0.000000 5.428490 5.192530 7.211953 5.939271 6.579349 4.753555 2.599344 7.371834 6.424179 4.613480 4.409516 5.068478 6.598619 3.402250 2.143126 3.840007 5.687468 6.491000 1.082403 2.649463 3.397962 2.153254 4.036952 6.235999 5.754230 7.523032 7.864934 5.394871 6.405681 6.299110 7.251326 0.000000 5.599786 2.580339 5.632616 4.506923 6.896774 5.694044 6.104406 9.250259 7.592622 4.586800 6.196132 7.293339 8.212582 3.403670 3.884524 2.134198 5.103693 5.481219 3.407611 5.372321 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5.143201 8.261547 8.284242 8.948295 9.420581 6.395767 6.535613 6.253596 1.791351 0.000000 7.448907 7.789190 8.389043 9.400058 7.037673 8.276123 7.536829 5.864784 2.021278 6.300673 4.259953 5.860304 3.755384 6.843094 7.030130 7.576792 5.364103 8.784108 7.927157 6.672678 8.393277 8.551888 5.427033 5.084374 3.239608 7.287005 1.087397 4.635229 5.008395 6.027610 9.554224 8.304260 9.084721 9.352499 7.807747 7.662395 7.620976 1.788617 1.788718 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 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0.2532840 0.1602249 0.1390858 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 680 RedAO= T EigKep= 1.34D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.47D-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= 703 699 699 702 703 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57631599425 -1834.57631599389 0.000000000366 -1834.57631599 2 1.828874418828e+03 -1.040830258392e+04 3.699538367364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414564777 LenY= 1414064221 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12390 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.97D-14 1.00D-09 XBig12= 2.31D+02 5.56D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.97D-14 1.00D-09 XBig12= 5.93D+01 1.04D+00. 120 vectors produced by pass 2 Test12= 5.97D-14 1.00D-09 XBig12= 7.22D-01 1.09D-01. 120 vectors produced by pass 3 Test12= 5.97D-14 1.00D-09 XBig12= 6.62D-03 9.32D-03. 120 vectors produced by pass 4 Test12= 5.97D-14 1.00D-09 XBig12= 2.23D-05 3.64D-04. 114 vectors produced by pass 5 Test12= 5.97D-14 1.00D-09 XBig12= 4.38D-08 1.23D-05. 64 vectors produced by pass 6 Test12= 5.97D-14 1.00D-09 XBig12= 7.23D-11 5.28D-07. 3 vectors produced by pass 7 Test12= 5.97D-14 1.00D-09 XBig12= 1.04D-13 2.57D-08. 2 vectors produced by pass 8 Test12= 5.97D-14 1.00D-09 XBig12= 1.06D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 783 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.548 -50.699 325.386 1.827 1.558 329.050 349.248 -54.663 343.333 6.630 5.742 363.490 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119065.100S 2024-09-21T18:43:38.000 -89.09862 -24.73288 -24.73288 -24.71294 -19.18676 -19.18644 -19.15717 -19.15657 -19.15171 -14.39004 -14.33692 -14.33613 -14.33518 -10.38693 -10.32886 -10.32806 -10.30069 -10.28484 -10.28449 -10.25498 -10.22298 -10.22191 -10.21871 -10.21122 -10.20298 -10.20010 -10.19954 -8.16079 -6.12346 -6.12332 -6.12154 -1.30636 -1.25297 -1.24751 -1.15911 -1.12515 -1.11172 -1.08520 -1.05097 -1.02577 -0.98259 -0.92844 -0.91574 -0.88830 -0.80170 -0.78374 -0.77106 -0.75699 -0.74691 -0.72696 -0.71749 -0.68169 -0.66151 -0.64409 -0.63112 -0.61185 -0.59931 -0.59525 -0.59464 -0.58525 -0.56491 -0.55109 -0.54448 -0.52964 -0.52295 -0.52016 -0.51648 -0.49752 -0.49599 -0.49059 -0.48527 -0.48161 -0.47920 -0.47359 -0.46917 -0.45080 -0.45009 -0.44710 -0.44468 -0.43841 -0.43403 -0.42829 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3.71120 3.74935 3.75720 3.76958 3.78832 3.78964 3.79186 3.79910 3.80573 3.80782 3.81029 3.81567 3.83053 3.83610 3.86699 3.96009 3.96483 3.98128 3.98403 3.99575 3.99941 4.01127 4.01756 4.04280 4.06017 4.06765 4.10184 4.10436 4.11240 4.12664 4.14262 4.19713 4.30854 4.43343 4.44311 4.50522 4.51726 4.66321 4.83600 4.83815 4.89452 4.90899 4.94022 4.96205 5.02075 5.02989 5.07457 5.09266 5.11233 5.13378 5.17236 5.18491 5.21688 5.25643 5.32475 5.37878 5.41174 5.72775 5.77065 5.85468 6.29907 6.34977 6.36011 6.37750 6.40434 6.50326 6.52805 6.72460 6.78263 8.23754 17.40343 17.45104 17.55211 23.57785 23.62130 23.81335 23.82166 23.86958 23.91251 23.92074 23.92757 23.94029 23.96855 23.99184 24.03613 24.06521 24.16672 35.53581 35.56975 35.68620 35.69879 49.88446 49.91899 49.92972 49.97538 49.98831 66.74833 66.78741 66.81613 189.36849 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 0.722890 -0.132304 -0.059347 -0.040562 -0.065725 -0.071313 -0.246170 -0.183231 -0.133752 0.151119 0.026107 0.167312 -0.160817 -0.783979 0.352811 0.067760 -0.331951 -0.490327 0.325990 -0.036498 -0.197084 -0.487430 -1.126371 0.157450 0.317943 -0.232832 -0.227427 0.223228 0.228129 0.224564 0.324480 0.182715 0.192319 0.189628 0.192937 0.190191 0.196627 0.188623 0.191527 0.192772 -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 0.722890 -0.132304 -0.059347 -0.040562 -0.065725 -0.071313 -0.246170 -0.183231 -0.133752 0.151119 0.026107 0.167312 -0.160817 -0.783979 0.352811 0.067760 0.343970 -0.165847 0.508705 -0.036498 -0.004765 -0.297802 -1.126371 0.157450 0.317943 0.346923 0.345496 -0.00000 9.12677739e-01 -3.06711327e-01 2.15414984e+00 3.37548297e+02 -5.06988473e+01 3.25386322e+02 1.82723278e+00 1.55840856e+00 3.29049583e+02 -0.0017 -0.0004 0.0009 1.2003 4.9355 9.1596 23.3665 28.6143 38.8879 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 23.3354 28.5643 38.8019 50.2427 61.4920 65.2666 90.9090 101.4194 105.1638 113.6493 130.0313 138.2547 146.5579 178.5693 182.2670 188.5333 195.6855 200.6551 210.7252 223.7058 236.9515 242.6432 255.1393 275.3652 298.4471 301.5162 324.0126 340.5337 346.5593 365.0551 400.3102 420.8744 441.8283 470.1566 502.5974 513.9715 520.3618 538.6102 557.2403 572.9516 584.0734 592.5787 602.6902 656.6156 698.1117 733.1613 761.3128 764.1948 778.8783 789.7492 814.7119 835.2895 855.4018 881.7611 925.6255 940.6799 942.6962 999.9189 1009.9929 1023.0042 1045.7772 1065.1855 1073.6446 1091.7130 1105.6557 1116.2367 1118.2092 1147.5077 1169.5309 1169.8518 1176.9226 1192.3371 1205.0492 1218.5330 1252.6972 1258.1986 1271.6077 1276.6339 1286.3315 1310.8827 1333.1678 1348.3385 1361.2981 1403.2802 1425.5364 1456.3221 1474.1298 1475.1082 1476.6061 1477.6959 1479.7195 1486.0916 1487.9037 1495.3234 1499.0018 1511.4962 1565.3920 1581.8134 1610.6413 1633.7137 1707.2533 3059.9365 3062.4422 3073.0562 3125.1048 3145.3385 3149.6477 3156.2763 3169.0837 3169.3551 3171.1134 3195.9085 3207.1953 3213.7459 5.5555 6.8006 11.2325 7.1380 7.6941 7.0798 9.1001 4.7357 5.6992 4.8232 5.8071 6.1416 2.0485 2.2605 1.8516 1.6077 11.2738 1.7661 3.5961 4.9769 3.2908 3.9526 3.3510 4.7163 6.0895 14.3165 5.6731 5.8914 9.8625 6.2363 9.2453 8.8351 9.2633 6.3136 6.3748 6.8536 11.1799 7.0817 5.8992 7.5629 5.3669 9.7158 7.4249 7.1804 5.5834 7.5621 3.2064 10.5828 4.0088 3.3680 8.5979 4.0343 7.6144 4.0980 6.4083 1.5037 7.6736 13.5566 1.3413 8.1929 6.7555 9.4898 7.5218 3.2309 2.4879 6.6386 5.1079 1.3304 1.2670 1.2658 1.5491 1.3716 1.5670 1.6578 4.8693 4.1251 8.3253 3.3495 3.2608 1.3291 9.0204 5.0667 1.1501 3.3007 3.7439 1.1854 1.0509 1.0809 1.0528 1.0482 1.0970 2.5374 1.3947 2.4852 1.0898 1.9393 10.4816 10.2467 7.0555 7.2239 12.8218 1.0291 1.0289 1.0315 1.0903 1.1094 1.1095 1.1068 1.1060 1.1076 1.1079 1.0889 1.0925 1.0977 0.0018 0.0033 0.0100 0.0106 0.0171 0.0178 0.0443 0.0287 0.0371 0.0367 0.0579 0.0692 0.0259 0.0425 0.0362 0.0337 0.2544 0.0419 0.0941 0.1467 0.1089 0.1371 0.1285 0.2107 0.3196 0.7668 0.3509 0.4025 0.6979 0.4897 0.8729 0.9221 1.0654 0.8223 0.9488 1.0667 1.7836 1.2104 1.0793 1.4628 1.0787 2.0101 1.5890 1.8240 1.6032 2.3949 1.0950 3.6413 1.4328 1.2377 3.3624 1.6584 3.2827 1.8773 3.2349 0.7840 4.0178 7.9860 0.8061 5.0517 4.3530 6.3439 5.1085 2.2687 1.7919 4.8735 3.7631 1.0321 1.0211 1.0207 1.2642 1.1488 1.3407 1.4503 4.5020 3.8475 7.9316 3.2164 3.1789 1.3456 9.4460 5.4271 1.2557 3.8295 4.4826 1.4812 1.3455 1.3858 1.3525 1.3486 1.4152 3.3017 1.8192 3.2741 1.4428 2.6104 15.1329 15.1059 10.7839 11.3599 22.0189 5.6769 5.6852 5.7392 6.2738 6.4667 6.4847 6.4965 6.5445 6.5548 6.5642 6.5528 6.6213 6.6799 0.4271 3.4910 0.2168 1.5436 3.7476 7.0489 3.5546 5.2519 2.9663 0.2851 14.2100 9.8346 2.4623 6.9303 2.7091 0.9741 7.7366 3.3086 10.1384 7.9128 1.6997 0.5286 10.0497 1.6637 6.2251 6.3800 6.9141 1.3466 11.9566 5.0212 9.3467 16.5311 61.3171 14.7670 191.9033 18.2787 80.1873 14.2206 19.8493 6.2273 1.5405 60.1901 9.1332 14.2411 15.6428 46.1649 9.9660 3.6183 22.9384 119.8927 190.0176 52.6234 11.4636 156.2563 43.5212 11.8545 46.8303 10.4661 1.7266 187.3053 78.4439 472.0695 310.5782 21.7635 17.5431 38.4070 345.9173 0.3834 0.3002 1.1278 23.8482 24.4447 7.0308 192.3807 256.5918 254.2526 289.7817 378.0002 278.0194 89.7025 9.1968 1212.5847 6.3411 289.9657 212.7243 21.0288 25.6182 17.4194 14.7290 16.3440 19.5837 158.3691 116.8664 25.4474 96.5002 303.4353 667.3929 1013.5345 47.9914 86.2044 549.2346 31.1345 31.9242 24.1623 4.8512 19.4715 15.8042 9.4748 0.9735 14.7697 15.3544 2.0115 2.0110 0.8635 0.02 0.03 -0.07 -0.03 0.06 0.03 0.05 0.04 -0.09 0.02 -0.03 -0.08 0.04 0.07 -0.09 0.01 -0.02 -0.06 0.01 0.00 0.02 0.07 0.04 0.14 -0.10 -0.16 -0.09 -0.02 0.05 -0.02 -0.03 -0.06 -0.02 0.03 0.02 0.07 -0.02 -0.06 0.03 -0.01 0.03 0.02 -0.00 0.01 0.03 -0.02 0.03 0.04 -0.04 0.09 -0.03 0.04 0.00 -0.09 -0.01 -0.01 0.06 0.00 0.00 0.02 -0.03 0.02 0.08 -0.02 -0.01 0.09 -0.00 -0.01 0.02 0.03 0.00 0.08 -0.05 -0.09 -0.03 0.13 0.11 0.22 -0.13 -0.20 -0.11 -0.09 0.11 -0.01 -0.01 0.13 -0.05 -0.03 0.07 -0.02 0.06 -0.00 -0.12 0.00 -0.03 0.07 -0.04 0.02 0.09 -0.02 -0.02 0.12 0.18 0.14 0.27 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6433,1.2865,-1.2354;2.5854,1.665,1.9173;1.3866,3.6443,-.3326;3.0467,2.3127,-.8791;-.657,1.8386,-1.6093;1.2914,.2545,-2.0426;.6892,-3.1078,-1.0301;-3.5101,-.3643,-2.1076;-3.1594,-1.037,2.3671;.5301,.7219,.3284;-1.4077,-1.5566,1.0701;-1.5777,-1.3177,-1.2892;-3.3931,-.671,.1056;1.553,-.1488,.8213;1.5592,-1.5204,.5091;2.5767,.3439,1.6263;-.3053,1.4741,1.2995;1.8228,2.7493,-1.247;2.5936,-2.3363,.9778;.4844,-2.1497,-.3069;3.5869,-.459,2.1255;3.5928,-1.8109,1.79;-.9332,-1.6242,-.1631;-2.7916,-.8031,-1.0836;-2.6679,-1.0835,1.1362;-2.9285,-.4114,-3.4368;-4.5018,-.5259,2.5647;-.5127,.7973,2.1257;-1.2458,1.7423,.8236;.2017,2.3638,1.6695;1.8415,3.1846,-2.248;2.5884,-3.3882,.7224;4.3549,-.0187,2.7493;4.3792,-2.4525,2.1672;-3.6816,.0338,-4.0826;-2.7386,-1.4439,-3.7294;-2.0079,.1704,-3.4635;-5.2237,-1.1411,2.0276;-4.5628,.511,2.2342;-4.668,-.5936,3.6372; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triafamone CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3045.3566099234 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 -0.0556284656 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.722241 0.000000 2.631889 3.227509 0.000000 2.637578 2.907342 2.197266 0.000000 1.461245 4.793759 3.011044 3.804649 0.000000 1.461749 4.398342 3.797897 2.944688 2.548233 0.000000 4.399346 5.921401 6.823772 5.912985 5.158965 3.562766 0.000000 4.553704 7.581143 6.572421 7.188028 3.638886 4.841664 5.130498 0.000000 5.730329 6.364435 7.061725 7.763679 5.508396 6.397143 5.535398 4.538552 0.000000 1.666438 2.763839 3.116223 3.212877 2.531911 2.533740 4.066616 4.841150 4.567498 0.000000 4.195771 5.200119 6.068274 6.213908 4.389720 4.500445 3.348678 3.992428 2.240727 3.081598 0.000000 3.423075 6.042368 5.858617 5.893542 3.303420 3.357303 2.900084 2.304974 3.993611 3.349506 2.377414 0.000000 4.682151 6.669501 6.454372 7.165491 4.089679 5.236090 4.888073 2.237461 2.302766 4.169066 2.378341 2.378977 0.000000 2.667859 2.357361 3.968162 3.343908 3.839412 2.903965 3.595771 5.853170 5.038357 1.430858 3.287737 3.952433 5.024825 0.000000 3.429421 3.630885 5.235681 4.339685 4.547753 3.119823 2.376084 5.820813 5.094270 2.473823 3.019691 3.621510 5.040862 1.406744 0.000000 3.579912 1.352784 4.018175 3.220926 4.812405 3.888568 4.746953 7.175813 5.946262 2.452751 4.449283 5.340410 6.243461 1.392391 2.399835 0.000000 2.713011 2.962153 3.199310 4.084802 2.952485 3.899531 5.235392 5.025794 3.948571 1.485445 3.233060 4.014250 3.944781 2.513044 3.614983 3.112797 0.000000 1.879191 3.430782 1.351817 1.350543 2.666440 2.672002 5.969798 6.234990 7.226332 2.874626 5.860496 5.301515 6.382319 3.570642 4.624282 3.822300 3.555180 0.000000 4.671910 4.110172 6.240321 5.026666 5.889742 4.187016 2.872887 7.117829 6.059296 3.745990 4.077538 4.855564 6.274917 2.427484 1.398300 2.757652 4.798518 5.604257 0.000000 3.562973 4.890129 5.863851 5.177473 4.348071 3.073161 1.217752 4.731456 4.654657 2.941366 2.414084 2.430978 4.170410 2.533417 1.488943 3.785869 4.041737 5.164838 2.476625 0.000000 4.796616 2.357443 5.265003 4.123352 6.102297 4.811650 5.036993 8.264148 6.775345 3.737442 5.221551 6.250703 7.269525 2.436021 2.801998 1.383648 4.423579 4.977852 2.414245 4.289600 0.000000 5.238945 3.621162 6.255520 4.942336 6.552433 4.924568 4.250409 8.230143 6.820862 4.234569 5.058415 6.038127 7.275965 2.803903 2.420857 2.388003 5.121172 5.757753 1.390771 3.764793 1.392953 0.000000 3.479557 5.246699 5.759085 5.643781 3.762839 3.465736 2.363240 3.465409 3.420893 2.808350 1.322992 1.333232 2.651810 3.054006 2.583565 4.403926 3.483189 5.281884 3.774493 1.518724 5.198753 4.932956 0.000000 4.023377 6.633974 6.148197 6.620893 3.436800 4.325393 4.174924 1.325673 3.478147 3.918247 2.668580 1.334334 1.339303 4.788729 4.688356 6.121871 4.128732 5.825719 5.966559 3.626123 7.148583 7.073434 2.230497 0.000000 4.712242 5.980114 6.399042 6.946447 4.485555 5.250873 4.478922 3.427697 1.326175 3.760177 1.347738 2.669467 1.325991 4.334597 4.295692 5.457384 3.485644 6.366831 5.410887 3.627203 6.363291 6.336626 2.233772 2.240922 0.000000 4.526263 7.961328 6.686228 7.047479 3.682788 4.493918 5.113783 1.451657 5.842109 5.236722 4.892508 2.694139 3.582236 6.187447 6.077836 7.517524 5.733172 6.112382 7.327198 4.946367 8.566993 8.473851 4.021160 2.389510 4.629539 0.000000 6.648098 7.446358 7.775440 8.769178 6.147799 7.442977 6.821632 4.779101 1.449924 5.646043 3.587460 4.901987 2.701301 6.312075 6.476956 7.193189 4.817855 8.078160 7.492670 5.978722 8.100924 8.232495 4.624041 4.038803 2.390510 6.205357 0.000000 3.587877 3.224123 4.213743 4.898532 3.880095 4.574384 5.162747 5.315513 3.229197 2.079329 2.730603 4.155628 3.812258 2.619925 3.504108 3.162185 1.087997 4.543151 4.559248 3.949302 4.287832 4.875549 3.358463 4.249063 3.026756 6.183804 4.225678 0.000000 2.831230 3.985048 3.447254 4.653029 2.504943 4.106871 5.541120 4.261073 3.710604 2.107185 3.312035 3.733323 3.309137 3.377788 4.314240 4.148616 1.087664 3.836370 5.603554 4.406751 5.467705 6.080393 3.522027 3.536405 3.178863 5.061781 4.333333 1.768021 0.000000 3.129610 2.496379 2.655526 3.820034 3.429826 4.406490 6.120849 5.957110 4.832096 2.145370 4.280089 5.047209 4.957702 2.976381 4.275189 3.118064 1.088900 3.358971 5.318944 4.935418 4.431228 5.379811 4.533335 5.154556 4.516983 6.601209 5.592416 1.781152 1.788083 0.000000 2.462494 4.495831 2.021671 2.021513 2.908943 2.988335 6.511967 6.422908 8.008085 3.797690 6.636652 5.734189 6.914204 4.540364 5.460602 4.860031 4.485401 1.091703 6.438316 5.836455 5.953952 6.657868 5.930465 6.222767 7.071351 6.090817 8.784479 5.510972 4.587617 4.325460 0.000000 5.428490 5.192530 7.211953 5.939271 6.579349 4.753555 2.599344 7.371834 6.424179 4.613480 4.409516 5.068478 6.598619 3.402250 2.143126 3.840007 5.687468 6.491000 1.082403 2.649463 3.397962 2.153254 4.036952 6.235999 5.754230 7.523032 7.864934 5.394871 6.405681 6.299110 7.251326 0.000000 5.599786 2.580339 5.632616 4.506923 6.896774 5.694044 6.104406 9.250259 7.592622 4.586800 6.196132 7.293339 8.212582 3.403670 3.884524 2.134198 5.103693 5.481219 3.407611 5.372321 1.082908 2.170914 6.246888 8.147314 7.283925 9.564046 8.873166 4.974827 6.178799 4.908319 6.446015 4.310696 0.000000 6.286100 4.498209 7.237080 5.810583 7.618303 5.880912 4.926323 9.212835 7.672996 5.317329 5.957736 6.979957 8.236116 3.886681 3.401553 3.370725 6.173762 6.726870 2.148675 4.624098 2.145613 1.082781 5.859889 8.044176 7.252536 9.432639 9.096312 5.873209 7.144416 6.395034 7.596744 2.483997 2.502516 0.000000 5.327292 8.828106 7.265283 7.792695 4.303838 5.379688 6.188018 2.021980 6.558775 6.137437 5.852352 3.749132 4.256895 7.175095 7.139003 8.476634 6.514617 6.761141 8.402556 6.031555 9.571568 9.529283 5.066103 3.238261 5.432498 1.087371 6.721005 7.011968 5.737818 7.320932 6.617977 8.608725 10.548115 10.498513 0.000000 5.011185 8.360407 7.378682 7.463669 4.427534 4.687299 4.669579 2.095477 6.124564 5.642736 4.981903 2.705244 3.966560 6.387786 6.036732 7.754487 6.302791 6.674713 7.168443 4.753952 8.675416 8.407471 4.001370 2.722792 4.879514 1.089749 6.600552 6.652846 5.754149 7.231397 6.677911 7.209400 9.711989 9.297919 1.788174 0.000000 3.638487 7.230885 5.778659 6.067757 2.836576 3.593222 4.893093 2.093081 6.064609 4.596042 4.888344 2.669654 3.919896 5.580393 5.600392 6.852305 5.223425 5.122297 6.868920 4.643134 7.933159 7.930467 3.907474 2.688057 4.813044 1.089434 6.560743 5.819616 4.629347 6.003471 5.037904 7.163112 8.894911 8.909514 1.789775 1.791786 0.000000 7.138720 8.298694 8.495025 9.422197 6.554405 7.807749 6.941097 4.543109 2.094573 6.281995 3.956174 4.932061 2.695522 6.954342 6.961145 7.950555 5.617825 8.689713 7.977439 6.248950 8.837487 8.845048 4.841531 3.963483 2.707355 5.971626 1.089930 5.095087 5.058369 6.468969 9.322492 8.232896 9.671073 9.693033 6.410372 6.277802 6.497201 0.000000 6.304189 7.247728 7.197271 8.416916 5.638282 7.254601 7.164832 4.552543 2.093680 5.441880 3.947805 4.966818 2.701113 6.311480 6.677011 7.167258 4.464075 7.609518 7.803827 6.245899 8.207978 8.491325 4.845634 3.984011 2.708997 5.973486 1.090033 4.061631 3.808994 5.143201 8.261547 8.284242 8.948295 9.420581 6.395767 6.535613 6.253596 1.791351 0.000000 7.448907 7.789190 8.389043 9.400058 7.037673 8.276123 7.536829 5.864784 2.021278 6.300673 4.259953 5.860304 3.755384 6.843094 7.030130 7.576792 5.364103 8.784108 7.927157 6.672678 8.393277 8.551888 5.427033 5.084374 3.239608 7.287005 1.087397 4.635229 5.008395 6.027610 9.554224 8.304260 9.084721 9.352499 7.807747 7.662395 7.620976 1.788617 1.788718 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:.8329,1.6809,-.1963;3.1451,-.4975,1.7438;2.2994,2.6171,1.7785;3.4512,1.8585,.0679;-.2958,2.4908,.2569;1.0734,1.4398,-1.6178;-.323,-1.561,-2.9365;-3.6864,1.6398,-.7537;-3.0364,-2.0078,1.8676;.7435,.2032,.5689;-1.6556,-1.6811,.1333;-2.0164,.1587,-1.3285;-3.4115,-.1391,.5753;1.5324,-.8801,.0675;1.1216,-1.6277,-1.0511;2.7364,-1.2225,.6773;.265,.1557,1.9744;2.3638,2.5735,.4289;1.9339,-2.657,-1.5369;-.1705,-1.3676,-1.7439;3.5328,-2.261,.2281;3.1245,-2.9784,-.894;-1.3604,-.9242,-.9108;-3.008,.5262,-.5148;-2.7187,-1.2396,.8342;-3.294,2.4653,-1.8815;-4.1525,-1.6214,2.7085;-.0284,-.8732,2.1718;-.611,.793,2.0715;1.0378,.4606,2.6784;2.3903,3.578,.0021;1.6075,-3.2179,-2.4033;4.4579,-2.482,.7457;3.7385,-3.7904,-1.2626;-3.961,3.3231,-1.8398;-3.433,1.9201,-2.8148;-2.2569,2.7803,-1.772;-5.0726,-1.5899,2.1251;-3.9593,-.6529,3.1699;-4.2094,-2.3991,3.4665; 0.2532840 0.1602249 0.1390858 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 680 RedAO= T EigKep= 1.34D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.47D-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= 703 699 699 702 703 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57631599414 -1834.57631599 1 1.828874418942e+03 -1.040830258407e+04 3.699538367401e+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. 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0.38584 0.38857 0.39300 0.39577 0.40083 0.40226 0.40682 0.41048 0.41408 0.41725 0.42306 0.42793 0.43161 0.43608 0.44038 0.44291 0.44702 0.45520 0.45682 0.45846 0.46549 0.46794 0.47259 0.47512 0.47935 0.48215 0.48877 0.50316 0.50978 0.51935 0.52730 0.52915 0.54080 0.54811 0.55323 0.55908 0.56467 0.57151 0.57493 0.57994 0.58138 0.58652 0.59335 0.60663 0.61302 0.61579 0.61703 0.62857 0.63275 0.64032 0.64746 0.65387 0.65969 0.66315 0.66957 0.67140 0.67803 0.69040 0.70141 0.70349 0.70533 0.70893 0.71691 0.72622 0.72826 0.73377 0.73712 0.73901 0.74603 0.75697 0.76177 0.77343 0.77900 0.78343 0.78699 0.79261 0.80274 0.80703 0.81698 0.81818 0.82349 0.82796 0.83046 0.84520 0.85266 0.86273 0.87803 0.89092 0.90368 0.90765 0.91872 0.92367 0.92775 0.93695 0.94567 0.94865 0.95955 0.96560 0.97009 0.97936 0.98438 0.98628 0.99554 1.00991 1.01490 1.01980 1.02833 1.03258 1.04564 1.05040 1.05267 1.05888 1.06801 1.07410 1.07761 1.08514 1.09298 1.09483 1.10309 1.11116 1.13120 1.13283 1.13644 1.14271 1.15514 1.17487 1.18015 1.18679 1.19141 1.20124 1.21407 1.22280 1.22847 1.23522 1.23666 1.24404 1.25003 1.26139 1.27689 1.28843 1.29853 1.30476 1.30780 1.32564 1.33302 1.33601 1.34934 1.35538 1.36475 1.37042 1.37537 1.38558 1.39485 1.39933 1.40789 1.40945 1.42111 1.43357 1.43907 1.45074 1.45824 1.46316 1.47840 1.48523 1.49067 1.49816 1.50785 1.51683 1.52199 1.52883 1.53812 1.54515 1.54956 1.55686 1.56063 1.56958 1.57848 1.58544 1.58897 1.59449 1.60898 1.61644 1.61910 1.62853 1.63689 1.64453 1.65237 1.65685 1.67396 1.68181 1.68769 1.69598 1.69845 1.70811 1.72670 1.72854 1.73229 1.73915 1.74430 1.74631 1.74978 1.77001 1.77835 1.78282 1.79520 1.80309 1.81512 1.82372 1.83439 1.83714 1.84848 1.85676 1.87516 1.87970 1.89377 1.90308 1.91204 1.91880 1.92009 1.92905 1.95080 1.95486 1.96960 1.97586 1.98276 1.99841 2.00432 2.02609 2.03582 2.04176 2.04786 2.05304 2.05944 2.08791 2.09656 2.11202 2.11633 2.12626 2.12996 2.13995 2.14543 2.17037 2.18025 2.19142 2.19971 2.21346 2.21718 2.23021 2.23757 2.27035 2.29135 2.32013 2.35110 2.37077 2.39802 2.40041 2.41529 2.42446 2.43434 2.44419 2.45314 2.47404 2.49670 2.50723 2.52117 2.52208 2.53266 2.54039 2.54686 2.55598 2.56683 2.57749 2.59807 2.60627 2.62149 2.64680 2.66116 2.67840 2.68849 2.70344 2.70564 2.70797 2.71448 2.71960 2.73534 2.73664 2.74218 2.74399 2.75099 2.76543 2.77284 2.77312 2.78343 2.79480 2.80563 2.80820 2.80952 2.82137 2.82562 2.83770 2.83954 2.85271 2.85314 2.86274 2.86795 2.87434 2.88646 2.90395 2.91059 2.91396 2.94948 2.95620 2.97944 2.99529 3.01092 3.01885 3.03665 3.05072 3.06327 3.07431 3.08156 3.08700 3.11368 3.12317 3.14711 3.15613 3.16994 3.18840 3.20872 3.23403 3.24198 3.24256 3.27834 3.29861 3.32854 3.35719 3.35941 3.37410 3.40950 3.43445 3.45581 3.48170 3.51784 3.55069 3.57740 3.58454 3.60454 3.63981 3.65634 3.66697 3.71120 3.74935 3.75720 3.76958 3.78832 3.78964 3.79186 3.79910 3.80573 3.80782 3.81029 3.81567 3.83053 3.83610 3.86699 3.96009 3.96483 3.98128 3.98403 3.99575 3.99941 4.01127 4.01756 4.04280 4.06017 4.06765 4.10184 4.10436 4.11240 4.12664 4.14262 4.19713 4.30854 4.43343 4.44311 4.50522 4.51726 4.66321 4.83600 4.83815 4.89452 4.90899 4.94022 4.96205 5.02075 5.02989 5.07457 5.09266 5.11233 5.13378 5.17236 5.18491 5.21688 5.25643 5.32475 5.37878 5.41174 5.72775 5.77065 5.85468 6.29907 6.34977 6.36011 6.37750 6.40434 6.50326 6.52805 6.72460 6.78263 8.23754 17.40343 17.45104 17.55211 23.57785 23.62130 23.81335 23.82166 23.86958 23.91251 23.92074 23.92757 23.94029 23.96855 23.99184 24.03613 24.06521 24.16672 35.53581 35.56975 35.68620 35.69879 49.88446 49.91899 49.92972 49.97538 49.98831 66.74833 66.78741 66.81613 189.36849 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 0.722890 -0.132304 -0.059347 -0.040562 -0.065725 -0.071313 -0.246170 -0.183231 -0.133752 0.151119 0.026107 0.167312 -0.160817 -0.783979 0.352811 0.067760 -0.331951 -0.490327 0.325990 -0.036498 -0.197084 -0.487430 -1.126371 0.157450 0.317943 -0.232832 -0.227427 0.223228 0.228129 0.224564 0.324480 0.182715 0.192319 0.189628 0.192937 0.190191 0.196627 0.188623 0.191527 0.192772 -0.00000 2.3198 -0.7796 5.4753 5.9973 -138.6418 -144.4248 -165.9676 -6.7503 -6.4310 -7.7642 11.0363 5.2533 -16.2895 -6.7503 -6.4310 -7.7642 29.1815 73.0611 103.5400 72.1361 -45.6127 20.5682 -42.6262 14.2153 -23.3107 44.3538 -5391.2779 -2835.4534 -2033.8622 14.9910 -76.1021 -5.0753 0.8928 -72.6897 -110.6346 -1137.4012 -1112.3931 -811.7455 -138.9568 -1.1708 -0.6394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction triafamone CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.576316 RMSD=3.276e-09 Dipole=0.3185853,1.4462479,1.8369226 Quadrupole=9.9031177,-11.6213888,1.7182711,-0.2314786,3.2972907,-8.1871899 PG=C01 [X(C14H13F3N4O5S1)] 0 0.6432676951 1.2864826873 -1.2354128886 0 2.5854380273 1.6650048368 1.9173277851 0 1.3865727134 3.6442782422 -0.3325634996 0 3.0467491191 2.3127237694 -0.8791500664 0 -0.6569703444 1.8386245209 -1.6092525355 0 1.2914181336 0.2545033411 -2.0426485816 0 0.6891610598 -3.1078292587 -1.0300734028 0 -3.5101033645 -0.3642738361 -2.1076107696 0 -3.159397673 -1.0369584817 2.3670908546 0 0.5300681352 0.7218805468 0.3283733607 0 -1.4076594822 -1.5565722935 1.0700663416 0 -1.5777242495 -1.3176961943 -1.2891951878 0 -3.3931299981 -0.6709656036 0.1056422261 0 1.5529884386 -0.1487835542 0.8212566712 0 1.5592392878 -1.5204314346 0.5090518277 0 2.5766634159 0.3439281061 1.6262896545 0 -0.305258102 1.4740662395 1.2994521131 0 1.8228054299 2.7493271517 -1.246988796 0 2.5935615692 -2.3363352995 0.9777953097 0 0.4844300488 -2.1497042521 -0.3068844555 0 3.5869242794 -0.4589583528 2.1255169839 0 3.5927985251 -1.810887078 1.7899980599 0 -0.9332074542 -1.6242086675 -0.1630712676 0 -2.7915646392 -0.803123486 -1.0836377263 0 -2.6678963081 -1.0834750107 1.1362367069 0 -2.9285376871 -0.411445737 -3.4368450856 0 -4.5018102409 -0.5259093064 2.5646688717 0 -0.5127374281 0.7973377733 2.125725264 0 -1.245799015 1.7423109192 0.8235947753 0 0.2017167127 2.3638483954 1.6695437499 0 1.8414973054 3.1845870089 -2.2479954578 0 2.5883687638 -3.3881528435 0.7223581087 0 4.3549255823 -0.0187254327 2.7492618267 0 4.3792487335 -2.4524827254 2.1671801917 0 -3.6816139108 0.0338455451 -4.0825757894 0 -2.738606106 -1.443854577 -3.7294375871 0 -2.0078782011 0.1703979341 -3.4634992595 0 -5.2236520479 -1.1411082918 2.0276185669 0 -4.5628125831 0.5110276571 2.2341974956 0 -4.6680084467 -0.5935750235 3.6371579046 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6433,1.2865,-1.2354;2.5854,1.665,1.9173;1.3866,3.6443,-.3326;3.0467,2.3127,-.8791;-.657,1.8386,-1.6093;1.2914,.2545,-2.0426;.6892,-3.1078,-1.0301;-3.5101,-.3643,-2.1076;-3.1594,-1.037,2.3671;.5301,.7219,.3284;-1.4077,-1.5566,1.0701;-1.5777,-1.3177,-1.2892;-3.3931,-.671,.1056;1.553,-.1488,.8213;1.5592,-1.5204,.5091;2.5767,.3439,1.6263;-.3053,1.4741,1.2995;1.8228,2.7493,-1.247;2.5936,-2.3363,.9778;.4844,-2.1497,-.3069;3.5869,-.459,2.1255;3.5928,-1.8109,1.79;-.9332,-1.6242,-.1631;-2.7916,-.8031,-1.0836;-2.6679,-1.0835,1.1362;-2.9285,-.4114,-3.4368;-4.5018,-.5259,2.5647;-.5127,.7973,2.1257;-1.2458,1.7423,.8236;.2017,2.3638,1.6695;1.8415,3.1846,-2.248;2.5884,-3.3882,.7224;4.3549,-.0187,2.7493;4.3792,-2.4525,2.1672;-3.6816,.0338,-4.0826;-2.7386,-1.4439,-3.7294;-2.0079,.1704,-3.4635;-5.2237,-1.1411,2.0276;-4.5628,.511,2.2342;-4.668,-.5936,3.6372; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triafamone CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3045.3566099234 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 -0.0556284656 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.722241 0.000000 2.631889 3.227509 0.000000 2.637578 2.907342 2.197266 0.000000 1.461245 4.793759 3.011044 3.804649 0.000000 1.461749 4.398342 3.797897 2.944688 2.548233 0.000000 4.399346 5.921401 6.823772 5.912985 5.158965 3.562766 0.000000 4.553704 7.581143 6.572421 7.188028 3.638886 4.841664 5.130498 0.000000 5.730329 6.364435 7.061725 7.763679 5.508396 6.397143 5.535398 4.538552 0.000000 1.666438 2.763839 3.116223 3.212877 2.531911 2.533740 4.066616 4.841150 4.567498 0.000000 4.195771 5.200119 6.068274 6.213908 4.389720 4.500445 3.348678 3.992428 2.240727 3.081598 0.000000 3.423075 6.042368 5.858617 5.893542 3.303420 3.357303 2.900084 2.304974 3.993611 3.349506 2.377414 0.000000 4.682151 6.669501 6.454372 7.165491 4.089679 5.236090 4.888073 2.237461 2.302766 4.169066 2.378341 2.378977 0.000000 2.667859 2.357361 3.968162 3.343908 3.839412 2.903965 3.595771 5.853170 5.038357 1.430858 3.287737 3.952433 5.024825 0.000000 3.429421 3.630885 5.235681 4.339685 4.547753 3.119823 2.376084 5.820813 5.094270 2.473823 3.019691 3.621510 5.040862 1.406744 0.000000 3.579912 1.352784 4.018175 3.220926 4.812405 3.888568 4.746953 7.175813 5.946262 2.452751 4.449283 5.340410 6.243461 1.392391 2.399835 0.000000 2.713011 2.962153 3.199310 4.084802 2.952485 3.899531 5.235392 5.025794 3.948571 1.485445 3.233060 4.014250 3.944781 2.513044 3.614983 3.112797 0.000000 1.879191 3.430782 1.351817 1.350543 2.666440 2.672002 5.969798 6.234990 7.226332 2.874626 5.860496 5.301515 6.382319 3.570642 4.624282 3.822300 3.555180 0.000000 4.671910 4.110172 6.240321 5.026666 5.889742 4.187016 2.872887 7.117829 6.059296 3.745990 4.077538 4.855564 6.274917 2.427484 1.398300 2.757652 4.798518 5.604257 0.000000 3.562973 4.890129 5.863851 5.177473 4.348071 3.073161 1.217752 4.731456 4.654657 2.941366 2.414084 2.430978 4.170410 2.533417 1.488943 3.785869 4.041737 5.164838 2.476625 0.000000 4.796616 2.357443 5.265003 4.123352 6.102297 4.811650 5.036993 8.264148 6.775345 3.737442 5.221551 6.250703 7.269525 2.436021 2.801998 1.383648 4.423579 4.977852 2.414245 4.289600 0.000000 5.238945 3.621162 6.255520 4.942336 6.552433 4.924568 4.250409 8.230143 6.820862 4.234569 5.058415 6.038127 7.275965 2.803903 2.420857 2.388003 5.121172 5.757753 1.390771 3.764793 1.392953 0.000000 3.479557 5.246699 5.759085 5.643781 3.762839 3.465736 2.363240 3.465409 3.420893 2.808350 1.322992 1.333232 2.651810 3.054006 2.583565 4.403926 3.483189 5.281884 3.774493 1.518724 5.198753 4.932956 0.000000 4.023377 6.633974 6.148197 6.620893 3.436800 4.325393 4.174924 1.325673 3.478147 3.918247 2.668580 1.334334 1.339303 4.788729 4.688356 6.121871 4.128732 5.825719 5.966559 3.626123 7.148583 7.073434 2.230497 0.000000 4.712242 5.980114 6.399042 6.946447 4.485555 5.250873 4.478922 3.427697 1.326175 3.760177 1.347738 2.669467 1.325991 4.334597 4.295692 5.457384 3.485644 6.366831 5.410887 3.627203 6.363291 6.336626 2.233772 2.240922 0.000000 4.526263 7.961328 6.686228 7.047479 3.682788 4.493918 5.113783 1.451657 5.842109 5.236722 4.892508 2.694139 3.582236 6.187447 6.077836 7.517524 5.733172 6.112382 7.327198 4.946367 8.566993 8.473851 4.021160 2.389510 4.629539 0.000000 6.648098 7.446358 7.775440 8.769178 6.147799 7.442977 6.821632 4.779101 1.449924 5.646043 3.587460 4.901987 2.701301 6.312075 6.476956 7.193189 4.817855 8.078160 7.492670 5.978722 8.100924 8.232495 4.624041 4.038803 2.390510 6.205357 0.000000 3.587877 3.224123 4.213743 4.898532 3.880095 4.574384 5.162747 5.315513 3.229197 2.079329 2.730603 4.155628 3.812258 2.619925 3.504108 3.162185 1.087997 4.543151 4.559248 3.949302 4.287832 4.875549 3.358463 4.249063 3.026756 6.183804 4.225678 0.000000 2.831230 3.985048 3.447254 4.653029 2.504943 4.106871 5.541120 4.261073 3.710604 2.107185 3.312035 3.733323 3.309137 3.377788 4.314240 4.148616 1.087664 3.836370 5.603554 4.406751 5.467705 6.080393 3.522027 3.536405 3.178863 5.061781 4.333333 1.768021 0.000000 3.129610 2.496379 2.655526 3.820034 3.429826 4.406490 6.120849 5.957110 4.832096 2.145370 4.280089 5.047209 4.957702 2.976381 4.275189 3.118064 1.088900 3.358971 5.318944 4.935418 4.431228 5.379811 4.533335 5.154556 4.516983 6.601209 5.592416 1.781152 1.788083 0.000000 2.462494 4.495831 2.021671 2.021513 2.908943 2.988335 6.511967 6.422908 8.008085 3.797690 6.636652 5.734189 6.914204 4.540364 5.460602 4.860031 4.485401 1.091703 6.438316 5.836455 5.953952 6.657868 5.930465 6.222767 7.071351 6.090817 8.784479 5.510972 4.587617 4.325460 0.000000 5.428490 5.192530 7.211953 5.939271 6.579349 4.753555 2.599344 7.371834 6.424179 4.613480 4.409516 5.068478 6.598619 3.402250 2.143126 3.840007 5.687468 6.491000 1.082403 2.649463 3.397962 2.153254 4.036952 6.235999 5.754230 7.523032 7.864934 5.394871 6.405681 6.299110 7.251326 0.000000 5.599786 2.580339 5.632616 4.506923 6.896774 5.694044 6.104406 9.250259 7.592622 4.586800 6.196132 7.293339 8.212582 3.403670 3.884524 2.134198 5.103693 5.481219 3.407611 5.372321 1.082908 2.170914 6.246888 8.147314 7.283925 9.564046 8.873166 4.974827 6.178799 4.908319 6.446015 4.310696 0.000000 6.286100 4.498209 7.237080 5.810583 7.618303 5.880912 4.926323 9.212835 7.672996 5.317329 5.957736 6.979957 8.236116 3.886681 3.401553 3.370725 6.173762 6.726870 2.148675 4.624098 2.145613 1.082781 5.859889 8.044176 7.252536 9.432639 9.096312 5.873209 7.144416 6.395034 7.596744 2.483997 2.502516 0.000000 5.327292 8.828106 7.265283 7.792695 4.303838 5.379688 6.188018 2.021980 6.558775 6.137437 5.852352 3.749132 4.256895 7.175095 7.139003 8.476634 6.514617 6.761141 8.402556 6.031555 9.571568 9.529283 5.066103 3.238261 5.432498 1.087371 6.721005 7.011968 5.737818 7.320932 6.617977 8.608725 10.548115 10.498513 0.000000 5.011185 8.360407 7.378682 7.463669 4.427534 4.687299 4.669579 2.095477 6.124564 5.642736 4.981903 2.705244 3.966560 6.387786 6.036732 7.754487 6.302791 6.674713 7.168443 4.753952 8.675416 8.407471 4.001370 2.722792 4.879514 1.089749 6.600552 6.652846 5.754149 7.231397 6.677911 7.209400 9.711989 9.297919 1.788174 0.000000 3.638487 7.230885 5.778659 6.067757 2.836576 3.593222 4.893093 2.093081 6.064609 4.596042 4.888344 2.669654 3.919896 5.580393 5.600392 6.852305 5.223425 5.122297 6.868920 4.643134 7.933159 7.930467 3.907474 2.688057 4.813044 1.089434 6.560743 5.819616 4.629347 6.003471 5.037904 7.163112 8.894911 8.909514 1.789775 1.791786 0.000000 7.138720 8.298694 8.495025 9.422197 6.554405 7.807749 6.941097 4.543109 2.094573 6.281995 3.956174 4.932061 2.695522 6.954342 6.961145 7.950555 5.617825 8.689713 7.977439 6.248950 8.837487 8.845048 4.841531 3.963483 2.707355 5.971626 1.089930 5.095087 5.058369 6.468969 9.322492 8.232896 9.671073 9.693033 6.410372 6.277802 6.497201 0.000000 6.304189 7.247728 7.197271 8.416916 5.638282 7.254601 7.164832 4.552543 2.093680 5.441880 3.947805 4.966818 2.701113 6.311480 6.677011 7.167258 4.464075 7.609518 7.803827 6.245899 8.207978 8.491325 4.845634 3.984011 2.708997 5.973486 1.090033 4.061631 3.808994 5.143201 8.261547 8.284242 8.948295 9.420581 6.395767 6.535613 6.253596 1.791351 0.000000 7.448907 7.789190 8.389043 9.400058 7.037673 8.276123 7.536829 5.864784 2.021278 6.300673 4.259953 5.860304 3.755384 6.843094 7.030130 7.576792 5.364103 8.784108 7.927157 6.672678 8.393277 8.551888 5.427033 5.084374 3.239608 7.287005 1.087397 4.635229 5.008395 6.027610 9.554224 8.304260 9.084721 9.352499 7.807747 7.662395 7.620976 1.788617 1.788718 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:.8329,1.6809,-.1963;3.1451,-.4975,1.7438;2.2994,2.6171,1.7785;3.4512,1.8585,.0679;-.2958,2.4908,.2569;1.0734,1.4398,-1.6178;-.323,-1.561,-2.9365;-3.6864,1.6398,-.7537;-3.0364,-2.0078,1.8676;.7435,.2032,.5689;-1.6556,-1.6811,.1333;-2.0164,.1587,-1.3285;-3.4115,-.1391,.5753;1.5324,-.8801,.0675;1.1216,-1.6277,-1.0511;2.7364,-1.2225,.6773;.265,.1557,1.9744;2.3638,2.5735,.4289;1.9339,-2.657,-1.5369;-.1705,-1.3676,-1.7439;3.5328,-2.261,.2281;3.1245,-2.9784,-.894;-1.3604,-.9242,-.9108;-3.008,.5262,-.5148;-2.7187,-1.2396,.8342;-3.294,2.4653,-1.8815;-4.1525,-1.6214,2.7085;-.0284,-.8732,2.1718;-.611,.793,2.0715;1.0378,.4606,2.6784;2.3903,3.578,.0021;1.6075,-3.2179,-2.4033;4.4579,-2.482,.7457;3.7385,-3.7904,-1.2626;-3.961,3.3231,-1.8398;-3.433,1.9201,-2.8148;-2.2569,2.7803,-1.772;-5.0726,-1.5899,2.1251;-3.9593,-.6529,3.1699;-4.2094,-2.3991,3.4665; 0.2532840 0.1602249 0.1390858 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 680 RedAO= T EigKep= 1.34D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.47D-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= 703 699 699 702 703 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57631599414 -1834.57631599426 -0.000000000118 -1834.57631599 2 1.828874418860e+03 -1.040830258397e+04 3.699538367381e+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 3.7078 334.39 0.0102 0.000 97 105 -0.18640 101 105 -0.19249 102 105 -0.38339 103 105 0.49770 -1834.44005696 2 Singlet-A 3.9724 312.11 0.0375 0.000 104 105 0.69446 3 Singlet-A 4.3337 286.09 0.1105 0.000 99 105 -0.19877 100 105 0.11209 102 105 0.51260 103 105 0.38774 4 Singlet-A 4.5476 272.64 0.0289 0.000 98 105 -0.15865 99 105 0.22475 101 105 0.60192 103 105 0.17703 5 Singlet-A 4.6008 269.48 0.0333 0.000 97 105 0.18303 99 105 0.56053 99 106 -0.13070 100 105 -0.13323 101 105 -0.22746 102 105 0.10170 103 105 0.17937 6 Singlet-A 4.6936 264.16 0.0096 0.000 97 105 0.34421 98 105 0.40202 99 105 -0.15266 100 105 -0.23843 101 105 0.16359 102 105 -0.20589 103 105 0.10655 103 106 -0.16557 7 Singlet-A 4.8486 255.71 0.0106 0.000 97 105 0.34395 100 105 0.56401 102 105 -0.11244 8 Singlet-A 5.0104 247.45 0.0667 0.000 103 106 0.11333 103 107 -0.14969 104 106 0.64959 9 Singlet-A 5.0911 243.53 0.0048 0.000 97 105 -0.38619 98 105 0.40165 99 105 0.15153 100 105 0.24232 102 106 0.11657 103 106 -0.26927 10 Singlet-A 5.1114 242.56 0.0102 0.000 98 105 0.35336 102 106 -0.27835 103 106 0.49189 104 106 -0.12111 PT40867.800S 2024-09-21T22:18:58.000 -89.09862 -24.73288 -24.73288 -24.71294 -19.18676 -19.18644 -19.15717 -19.15657 -19.15171 -14.39004 -14.33692 -14.33613 -14.33518 -10.38693 -10.32886 -10.32806 -10.30069 -10.28484 -10.28449 -10.25498 -10.22298 -10.22191 -10.21871 -10.21122 -10.20298 -10.20010 -10.19954 -8.16079 -6.12346 -6.12332 -6.12154 -1.30636 -1.25297 -1.24751 -1.15911 -1.12515 -1.11172 -1.08520 -1.05097 -1.02577 -0.98259 -0.92844 -0.91574 -0.88830 -0.80170 -0.78374 -0.77106 -0.75699 -0.74691 -0.72696 -0.71749 -0.68169 -0.66151 -0.64409 -0.63112 -0.61185 -0.59931 -0.59525 -0.59464 -0.58525 -0.56491 -0.55109 -0.54448 -0.52964 -0.52295 -0.52016 -0.51648 -0.49752 -0.49599 -0.49059 -0.48527 -0.48161 -0.47920 -0.47359 -0.46917 -0.45080 -0.45009 -0.44710 -0.44468 -0.43841 -0.43403 -0.42829 -0.42341 -0.41912 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0.31003 0.31543 0.31564 0.31855 0.31945 0.32481 0.32656 0.33154 0.33386 0.33647 0.34088 0.34328 0.34624 0.34900 0.35027 0.35651 0.36055 0.36881 0.37201 0.37750 0.38072 0.38462 0.38584 0.38857 0.39300 0.39577 0.40083 0.40226 0.40682 0.41048 0.41408 0.41725 0.42306 0.42793 0.43161 0.43608 0.44038 0.44291 0.44702 0.45520 0.45682 0.45846 0.46549 0.46794 0.47259 0.47512 0.47935 0.48215 0.48877 0.50316 0.50978 0.51935 0.52730 0.52915 0.54080 0.54811 0.55323 0.55908 0.56467 0.57151 0.57493 0.57994 0.58138 0.58652 0.59335 0.60663 0.61302 0.61579 0.61703 0.62857 0.63275 0.64032 0.64746 0.65387 0.65969 0.66315 0.66957 0.67140 0.67803 0.69040 0.70141 0.70349 0.70533 0.70893 0.71691 0.72622 0.72826 0.73377 0.73712 0.73901 0.74603 0.75697 0.76177 0.77343 0.77900 0.78343 0.78699 0.79261 0.80274 0.80703 0.81698 0.81818 0.82349 0.82796 0.83046 0.84520 0.85266 0.86273 0.87803 0.89092 0.90368 0.90765 0.91872 0.92367 0.92775 0.93695 0.94567 0.94865 0.95955 0.96560 0.97009 0.97936 0.98438 0.98628 0.99554 1.00991 1.01490 1.01980 1.02833 1.03258 1.04564 1.05040 1.05267 1.05888 1.06801 1.07410 1.07761 1.08514 1.09298 1.09483 1.10309 1.11116 1.13120 1.13283 1.13644 1.14271 1.15514 1.17487 1.18015 1.18679 1.19141 1.20124 1.21407 1.22280 1.22847 1.23522 1.23666 1.24404 1.25003 1.26139 1.27689 1.28843 1.29853 1.30476 1.30780 1.32564 1.33302 1.33601 1.34934 1.35538 1.36475 1.37042 1.37537 1.38558 1.39485 1.39933 1.40789 1.40945 1.42111 1.43357 1.43907 1.45074 1.45824 1.46316 1.47840 1.48523 1.49067 1.49816 1.50785 1.51683 1.52199 1.52883 1.53812 1.54515 1.54956 1.55686 1.56063 1.56958 1.57848 1.58544 1.58897 1.59449 1.60898 1.61644 1.61910 1.62853 1.63689 1.64453 1.65237 1.65685 1.67396 1.68181 1.68769 1.69598 1.69845 1.70811 1.72670 1.72854 1.73229 1.73915 1.74430 1.74631 1.74978 1.77001 1.77835 1.78282 1.79520 1.80309 1.81512 1.82372 1.83439 1.83714 1.84848 1.85676 1.87516 1.87970 1.89377 1.90308 1.91204 1.91880 1.92009 1.92905 1.95080 1.95486 1.96960 1.97586 1.98276 1.99841 2.00432 2.02609 2.03582 2.04176 2.04786 2.05304 2.05944 2.08791 2.09656 2.11202 2.11633 2.12626 2.12996 2.13995 2.14543 2.17037 2.18025 2.19142 2.19971 2.21346 2.21718 2.23021 2.23757 2.27035 2.29135 2.32013 2.35110 2.37077 2.39802 2.40041 2.41529 2.42446 2.43434 2.44419 2.45314 2.47404 2.49670 2.50723 2.52117 2.52208 2.53266 2.54039 2.54686 2.55598 2.56683 2.57749 2.59807 2.60627 2.62149 2.64680 2.66116 2.67840 2.68849 2.70344 2.70564 2.70797 2.71448 2.71960 2.73534 2.73664 2.74218 2.74399 2.75099 2.76543 2.77284 2.77312 2.78343 2.79480 2.80563 2.80820 2.80952 2.82137 2.82562 2.83770 2.83954 2.85271 2.85314 2.86274 2.86795 2.87434 2.88646 2.90395 2.91059 2.91396 2.94948 2.95620 2.97944 2.99529 3.01092 3.01885 3.03665 3.05072 3.06327 3.07431 3.08156 3.08700 3.11368 3.12317 3.14711 3.15613 3.16994 3.18840 3.20872 3.23403 3.24198 3.24256 3.27834 3.29861 3.32854 3.35719 3.35941 3.37410 3.40950 3.43445 3.45581 3.48170 3.51784 3.55069 3.57740 3.58454 3.60454 3.63981 3.65634 3.66697 3.71120 3.74935 3.75720 3.76958 3.78832 3.78964 3.79186 3.79910 3.80573 3.80782 3.81029 3.81567 3.83053 3.83610 3.86699 3.96009 3.96483 3.98128 3.98403 3.99575 3.99941 4.01127 4.01756 4.04280 4.06017 4.06765 4.10184 4.10436 4.11240 4.12664 4.14262 4.19713 4.30854 4.43343 4.44311 4.50522 4.51726 4.66321 4.83600 4.83815 4.89452 4.90899 4.94022 4.96205 5.02075 5.02989 5.07457 5.09266 5.11233 5.13378 5.17236 5.18491 5.21688 5.25643 5.32475 5.37878 5.41174 5.72775 5.77065 5.85468 6.29907 6.34977 6.36011 6.37750 6.40434 6.50326 6.52805 6.72460 6.78263 8.23754 17.40343 17.45104 17.55211 23.57785 23.62130 23.81335 23.82166 23.86958 23.91251 23.92074 23.92757 23.94029 23.96855 23.99184 24.03613 24.06521 24.16672 35.53581 35.56975 35.68620 35.69879 49.88446 49.91899 49.92972 49.97538 49.98831 66.74833 66.78741 66.81613 189.36849 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 0.722890 -0.132304 -0.059347 -0.040562 -0.065725 -0.071313 -0.246170 -0.183231 -0.133752 0.151119 0.026107 0.167312 -0.160817 -0.783979 0.352811 0.067760 -0.331951 -0.490327 0.325990 -0.036498 -0.197084 -0.487430 -1.126371 0.157450 0.317943 -0.232832 -0.227427 0.223228 0.228129 0.224564 0.324480 0.182715 0.192319 0.189628 0.192937 0.190191 0.196627 0.188623 0.191527 0.192772 -0.00000 2.3198 -0.7796 5.4753 5.9973 -138.6418 -144.4248 -165.9676 -6.7503 -6.4310 -7.7642 11.0363 5.2533 -16.2895 -6.7503 -6.4310 -7.7642 29.1815 73.0611 103.5400 72.1361 -45.6127 20.5682 -42.6262 14.2153 -23.3107 44.3538 -5391.2779 -2835.4534 -2033.8622 14.9910 -76.1021 -5.0753 0.8928 -72.6897 -110.6346 -1137.4012 -1112.3931 -811.7455 -138.9568 -1.1708 -0.6394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum triafamone CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.576316 RMSD=2.131e-10 PG=C01 [X(C14H13F3N4O5S1)] 0 0.6432676951 1.2864826873 -1.2354128886 0 2.5854380273 1.6650048368 1.9173277851 0 1.3865727134 3.6442782422 -0.3325634996 0 3.0467491191 2.3127237694 -0.8791500664 0 -0.6569703444 1.8386245209 -1.6092525355 0 1.2914181336 0.2545033411 -2.0426485816 0 0.6891610598 -3.1078292587 -1.0300734028 0 -3.5101033645 -0.3642738361 -2.1076107696 0 -3.159397673 -1.0369584817 2.3670908546 0 0.5300681352 0.7218805468 0.3283733607 0 -1.4076594822 -1.5565722935 1.0700663416 0 -1.5777242495 -1.3176961943 -1.2891951878 0 -3.3931299981 -0.6709656036 0.1056422261 0 1.5529884386 -0.1487835542 0.8212566712 0 1.5592392878 -1.5204314346 0.5090518277 0 2.5766634159 0.3439281061 1.6262896545 0 -0.305258102 1.4740662395 1.2994521131 0 1.8228054299 2.7493271517 -1.246988796 0 2.5935615692 -2.3363352995 0.9777953097 0 0.4844300488 -2.1497042521 -0.3068844555 0 3.5869242794 -0.4589583528 2.1255169839 0 3.5927985251 -1.810887078 1.7899980599 0 -0.9332074542 -1.6242086675 -0.1630712676 0 -2.7915646392 -0.803123486 -1.0836377263 0 -2.6678963081 -1.0834750107 1.1362367069 0 -2.9285376871 -0.411445737 -3.4368450856 0 -4.5018102409 -0.5259093064 2.5646688717 0 -0.5127374281 0.7973377733 2.125725264 0 -1.245799015 1.7423109192 0.8235947753 0 0.2017167127 2.3638483954 1.6695437499 0 1.8414973054 3.1845870089 -2.2479954578 0 2.5883687638 -3.3881528435 0.7223581087 0 4.3549255823 -0.0187254327 2.7492618267 0 4.3792487335 -2.4524827254 2.1671801917 0 -3.6816139108 0.0338455451 -4.0825757894 0 -2.738606106 -1.443854577 -3.7294375871 0 -2.0078782011 0.1703979341 -3.4634992595 0 -5.2236520479 -1.1411082918 2.0276185669 0 -4.5628125831 0.5110276571 2.2341974956 0 -4.6680084467 -0.5935750235 3.6371579046 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6433,1.2865,-1.2354;2.5854,1.665,1.9173;1.3866,3.6443,-.3326;3.0467,2.3127,-.8791;-.657,1.8386,-1.6093;1.2914,.2545,-2.0426;.6892,-3.1078,-1.0301;-3.5101,-.3643,-2.1076;-3.1594,-1.037,2.3671;.5301,.7219,.3284;-1.4077,-1.5566,1.0701;-1.5777,-1.3177,-1.2892;-3.3931,-.671,.1056;1.553,-.1488,.8213;1.5592,-1.5204,.5091;2.5767,.3439,1.6263;-.3053,1.4741,1.2995;1.8228,2.7493,-1.247;2.5936,-2.3363,.9778;.4844,-2.1497,-.3069;3.5869,-.459,2.1255;3.5928,-1.8109,1.79;-.9332,-1.6242,-.1631;-2.7916,-.8031,-1.0836;-2.6679,-1.0835,1.1362;-2.9285,-.4114,-3.4368;-4.5018,-.5259,2.5647;-.5127,.7973,2.1257;-1.2458,1.7423,.8236;.2017,2.3638,1.6695;1.8415,3.1846,-2.248;2.5884,-3.3882,.7224;4.3549,-.0187,2.7493;4.3792,-2.4525,2.1672;-3.6816,.0338,-4.0826;-2.7386,-1.4439,-3.7294;-2.0079,.1704,-3.4635;-5.2237,-1.1411,2.0276;-4.5628,.511,2.2342;-4.668,-.5936,3.6372; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triafamone CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1340 A 1178 A 1178 1723 1340 104 104 3045.3566099234 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 -0.0556284656 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.722241 0.000000 2.631889 3.227509 0.000000 2.637578 2.907342 2.197266 0.000000 1.461245 4.793759 3.011044 3.804649 0.000000 1.461749 4.398342 3.797897 2.944688 2.548233 0.000000 4.399346 5.921401 6.823772 5.912985 5.158965 3.562766 0.000000 4.553704 7.581143 6.572421 7.188028 3.638886 4.841664 5.130498 0.000000 5.730329 6.364435 7.061725 7.763679 5.508396 6.397143 5.535398 4.538552 0.000000 1.666438 2.763839 3.116223 3.212877 2.531911 2.533740 4.066616 4.841150 4.567498 0.000000 4.195771 5.200119 6.068274 6.213908 4.389720 4.500445 3.348678 3.992428 2.240727 3.081598 0.000000 3.423075 6.042368 5.858617 5.893542 3.303420 3.357303 2.900084 2.304974 3.993611 3.349506 2.377414 0.000000 4.682151 6.669501 6.454372 7.165491 4.089679 5.236090 4.888073 2.237461 2.302766 4.169066 2.378341 2.378977 0.000000 2.667859 2.357361 3.968162 3.343908 3.839412 2.903965 3.595771 5.853170 5.038357 1.430858 3.287737 3.952433 5.024825 0.000000 3.429421 3.630885 5.235681 4.339685 4.547753 3.119823 2.376084 5.820813 5.094270 2.473823 3.019691 3.621510 5.040862 1.406744 0.000000 3.579912 1.352784 4.018175 3.220926 4.812405 3.888568 4.746953 7.175813 5.946262 2.452751 4.449283 5.340410 6.243461 1.392391 2.399835 0.000000 2.713011 2.962153 3.199310 4.084802 2.952485 3.899531 5.235392 5.025794 3.948571 1.485445 3.233060 4.014250 3.944781 2.513044 3.614983 3.112797 0.000000 1.879191 3.430782 1.351817 1.350543 2.666440 2.672002 5.969798 6.234990 7.226332 2.874626 5.860496 5.301515 6.382319 3.570642 4.624282 3.822300 3.555180 0.000000 4.671910 4.110172 6.240321 5.026666 5.889742 4.187016 2.872887 7.117829 6.059296 3.745990 4.077538 4.855564 6.274917 2.427484 1.398300 2.757652 4.798518 5.604257 0.000000 3.562973 4.890129 5.863851 5.177473 4.348071 3.073161 1.217752 4.731456 4.654657 2.941366 2.414084 2.430978 4.170410 2.533417 1.488943 3.785869 4.041737 5.164838 2.476625 0.000000 4.796616 2.357443 5.265003 4.123352 6.102297 4.811650 5.036993 8.264148 6.775345 3.737442 5.221551 6.250703 7.269525 2.436021 2.801998 1.383648 4.423579 4.977852 2.414245 4.289600 0.000000 5.238945 3.621162 6.255520 4.942336 6.552433 4.924568 4.250409 8.230143 6.820862 4.234569 5.058415 6.038127 7.275965 2.803903 2.420857 2.388003 5.121172 5.757753 1.390771 3.764793 1.392953 0.000000 3.479557 5.246699 5.759085 5.643781 3.762839 3.465736 2.363240 3.465409 3.420893 2.808350 1.322992 1.333232 2.651810 3.054006 2.583565 4.403926 3.483189 5.281884 3.774493 1.518724 5.198753 4.932956 0.000000 4.023377 6.633974 6.148197 6.620893 3.436800 4.325393 4.174924 1.325673 3.478147 3.918247 2.668580 1.334334 1.339303 4.788729 4.688356 6.121871 4.128732 5.825719 5.966559 3.626123 7.148583 7.073434 2.230497 0.000000 4.712242 5.980114 6.399042 6.946447 4.485555 5.250873 4.478922 3.427697 1.326175 3.760177 1.347738 2.669467 1.325991 4.334597 4.295692 5.457384 3.485644 6.366831 5.410887 3.627203 6.363291 6.336626 2.233772 2.240922 0.000000 4.526263 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5.143201 8.261547 8.284242 8.948295 9.420581 6.395767 6.535613 6.253596 1.791351 0.000000 7.448907 7.789190 8.389043 9.400058 7.037673 8.276123 7.536829 5.864784 2.021278 6.300673 4.259953 5.860304 3.755384 6.843094 7.030130 7.576792 5.364103 8.784108 7.927157 6.672678 8.393277 8.551888 5.427033 5.084374 3.239608 7.287005 1.087397 4.635229 5.008395 6.027610 9.554224 8.304260 9.084721 9.352499 7.807747 7.662395 7.620976 1.788617 1.788718 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:.8329,1.6809,-.1963;3.1451,-.4975,1.7438;2.2994,2.6171,1.7785;3.4512,1.8585,.0679;-.2958,2.4908,.2569;1.0734,1.4398,-1.6178;-.323,-1.561,-2.9365;-3.6864,1.6398,-.7537;-3.0364,-2.0078,1.8676;.7435,.2032,.5689;-1.6556,-1.6811,.1333;-2.0164,.1587,-1.3285;-3.4115,-.1391,.5753;1.5324,-.8801,.0675;1.1216,-1.6277,-1.0511;2.7364,-1.2225,.6773;.265,.1557,1.9744;2.3638,2.5735,.4289;1.9339,-2.657,-1.5369;-.1705,-1.3676,-1.7439;3.5328,-2.261,.2281;3.1245,-2.9784,-.894;-1.3604,-.9242,-.9108;-3.008,.5262,-.5148;-2.7187,-1.2396,.8342;-3.294,2.4653,-1.8815;-4.1525,-1.6214,2.7085;-.0284,-.8732,2.1718;-.611,.793,2.0715;1.0378,.4606,2.6784;2.3903,3.578,.0021;1.6075,-3.2179,-2.4033;4.4579,-2.482,.7457;3.7385,-3.7904,-1.2626;-3.961,3.3231,-1.8398;-3.433,1.9201,-2.8148;-2.2569,2.7803,-1.772;-5.0726,-1.5899,2.1251;-3.9593,-.6529,3.1699;-4.2094,-2.3991,3.4665; 0.2532840 0.1602249 0.1390858 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1178 RedAO= T EigKep= 1.18D-06 NBF= 1178 NBsUse= 1174 1.00D-06 EigRej= 7.84D-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= 1314 1309 1311 1314 1314 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.58002930384 -1834.72151554133 -0.141486237495 -1834.71793302569 0.003582515644 -1834.72442602172 -0.006492996034 -1834.72454865267 -0.000122630948 -1834.72456730642 -0.000018653745 -1834.72457105000 -0.000003743586 -1834.72457136868 -0.000000318677 -1834.72457140225 -0.000000033573 -1834.72457140603 -0.000000003783 -1834.72457140638 -0.000000000347 -1834.72457140630 0.000000000079 -1834.72457141 12 1.828264609563e+03 -1.040883488458e+04 3.700532221882e+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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1.41768 1.42317 1.42927 1.43803 1.43956 1.44761 1.44852 1.45421 1.46080 1.46333 1.46824 1.47385 1.47637 1.48229 1.48610 1.49095 1.50075 1.50427 1.51265 1.51487 1.51779 1.52527 1.53423 1.54706 1.55424 1.55900 1.56361 1.56649 1.57238 1.57899 1.58449 1.58768 1.59334 1.60424 1.61014 1.62021 1.62637 1.62955 1.63902 1.64111 1.64629 1.65590 1.67004 1.67196 1.67796 1.69050 1.69870 1.70345 1.70797 1.71897 1.72159 1.72823 1.73419 1.74119 1.75211 1.76421 1.76776 1.77412 1.77620 1.78846 1.79434 1.80855 1.81408 1.82451 1.83189 1.83743 1.85372 1.85506 1.86602 1.87239 1.87480 1.88200 1.88427 1.89656 1.90354 1.90831 1.91718 1.92795 1.93370 1.94218 1.94776 1.95744 1.96255 1.96844 1.97508 1.98267 1.98899 1.99057 2.00915 2.01704 2.02008 2.02846 2.03685 2.04320 2.05001 2.05259 2.06327 2.06592 2.07547 2.07729 2.08624 2.09271 2.10266 2.11282 2.11797 2.12707 2.13711 2.13795 2.14337 2.15204 2.16321 2.17020 2.17369 2.17839 2.18134 2.19646 2.19833 2.20997 2.21189 2.22731 2.22809 2.23363 2.26452 2.26853 2.27717 2.28633 2.29225 2.29850 2.31379 2.32190 2.32519 2.33653 2.34319 2.35294 2.35855 2.36248 2.38359 2.39436 2.40740 2.42004 2.43257 2.43974 2.45186 2.45605 2.47447 2.48023 2.49581 2.50391 2.51733 2.52362 2.54603 2.55796 2.56828 2.58780 2.60335 2.61321 2.62287 2.62501 2.64128 2.65915 2.67058 2.67744 2.68483 2.70018 2.71460 2.72303 2.74274 2.75060 2.75725 2.76225 2.77067 2.77940 2.78825 2.79393 2.79931 2.81479 2.81932 2.82977 2.83209 2.83958 2.85426 2.86571 2.87598 2.88549 2.89213 2.90795 2.91060 2.91938 2.93155 2.93845 2.94515 2.94925 2.95938 2.96528 2.96891 2.97118 2.97398 2.99028 2.99339 2.99898 3.00379 3.00874 3.02025 3.03039 3.04177 3.04523 3.05335 3.06238 3.07048 3.07610 3.08301 3.09456 3.09695 3.10913 3.12331 3.12681 3.13204 3.13359 3.14415 3.15902 3.16570 3.18282 3.19361 3.19428 3.20866 3.21979 3.23588 3.24155 3.25100 3.26695 3.27259 3.27686 3.28248 3.29626 3.30033 3.31118 3.31350 3.31542 3.32235 3.32915 3.33131 3.34281 3.34547 3.34608 3.35722 3.36552 3.37302 3.37627 3.38471 3.39012 3.40539 3.40687 3.41452 3.41869 3.43545 3.44048 3.44481 3.44708 3.45195 3.45797 3.46461 3.48550 3.49649 3.50202 3.50403 3.52009 3.52352 3.53540 3.54082 3.55635 3.56553 3.57003 3.57557 3.58272 3.59011 3.59631 3.60320 3.61257 3.61550 3.62603 3.63248 3.63919 3.64069 3.64498 3.65017 3.65994 3.66241 3.66946 3.67659 3.68280 3.69651 3.71051 3.71178 3.71629 3.72293 3.73659 3.74663 3.75667 3.76355 3.77210 3.77944 3.78415 3.79157 3.79996 3.80777 3.82342 3.83143 3.84387 3.84950 3.85159 3.85993 3.87322 3.87961 3.88426 3.89706 3.91139 3.92194 3.94168 3.95622 3.98094 4.00892 4.01847 4.03109 4.03970 4.06087 4.06916 4.10796 4.11572 4.15832 4.16403 4.17045 4.17777 4.18369 4.19445 4.21070 4.21843 4.23275 4.24464 4.25401 4.26360 4.27173 4.27974 4.28800 4.29503 4.29804 4.30381 4.32078 4.32801 4.33703 4.34017 4.34966 4.35291 4.36191 4.37014 4.37853 4.38537 4.39723 4.39863 4.40143 4.41107 4.41725 4.42670 4.43534 4.43600 4.44086 4.46307 4.46748 4.47761 4.47948 4.49304 4.50713 4.51361 4.51724 4.52808 4.54226 4.55617 4.56324 4.56792 4.57545 4.58109 4.58818 4.59723 4.62328 4.64455 4.65178 4.67901 4.68013 4.68785 4.70007 4.70183 4.70860 4.72588 4.73579 4.74051 4.74690 4.76031 4.76811 4.78504 4.80231 4.81121 4.81645 4.82071 4.83858 4.84427 4.85709 4.86496 4.88407 4.89403 4.90559 4.91214 4.92142 4.92992 4.94454 4.97053 4.98953 5.00878 5.01924 5.02469 5.03632 5.04996 5.05490 5.06590 5.07048 5.08325 5.09679 5.11264 5.11431 5.12142 5.12745 5.13577 5.14919 5.15991 5.17167 5.18790 5.23339 5.24151 5.24883 5.25316 5.26190 5.27937 5.29273 5.31683 5.32643 5.33944 5.34754 5.36973 5.37385 5.41081 5.43202 5.43631 5.45198 5.47158 5.47643 5.47991 5.49110 5.51723 5.53843 5.54455 5.57352 5.57771 5.60965 5.66631 5.67490 5.68089 5.69500 5.70742 5.71653 5.72583 5.74133 5.76610 5.81625 5.82051 5.84371 5.85201 5.85644 5.86548 5.86791 5.88864 5.90693 5.91947 5.92516 5.95451 5.96379 5.98248 5.98472 6.01454 6.03646 6.06688 6.08213 6.14424 6.24704 6.28395 6.30933 6.34279 6.37961 6.44613 6.46560 6.49414 6.51026 6.52894 6.54685 6.55285 6.58840 6.59444 6.60130 6.62523 6.62927 6.63484 6.64438 6.65500 6.66319 6.67397 6.68695 6.71001 6.71701 6.74924 6.75018 6.77555 6.79118 6.79506 6.83490 6.88455 6.90255 6.91133 6.94451 6.95998 6.98588 7.00475 7.08604 7.08693 7.13224 7.16552 7.18771 7.20519 7.25297 7.25729 7.27335 7.29041 7.29763 7.30892 7.32854 7.33781 7.34276 7.35879 7.36136 7.36533 7.37376 7.37895 7.38141 7.39115 7.40292 7.43187 7.43328 7.44310 7.45943 7.49120 7.51000 7.53371 7.54312 7.56076 7.59605 7.60466 7.62397 7.63719 7.64837 7.66178 7.67504 7.69945 7.70029 7.73862 7.76158 7.79836 7.84839 7.88529 7.91321 7.92032 7.92588 7.93253 7.93650 7.94633 7.95263 7.98246 7.98851 8.01295 8.03348 8.05249 8.06058 8.10095 8.10723 8.16503 8.16973 8.19890 8.26708 8.29292 8.31645 8.33371 8.40317 8.41733 8.45580 8.48256 8.51922 8.79993 8.85537 8.91104 9.23109 9.37713 10.38575 10.43714 10.46650 10.49067 10.53911 10.59154 10.60225 10.62983 10.69071 10.70852 10.72300 10.75521 10.97486 11.03933 11.18732 11.23389 11.25528 11.34836 11.36048 11.80172 14.36071 14.36775 14.39206 14.40215 14.40357 14.41324 14.41974 14.43851 14.44293 14.48292 14.48980 14.49114 14.50259 14.52192 14.53894 14.55244 14.65607 14.65749 14.79797 14.80238 15.01068 15.02813 15.06716 15.09234 15.12012 17.88374 17.98812 18.19504 19.30849 19.31085 19.32675 19.33317 19.34998 19.37520 19.38210 19.39928 19.41717 19.42985 19.44147 19.52073 19.65059 19.76228 19.78977 24.10278 24.28017 24.29699 24.30345 24.40063 24.93206 24.96286 25.03664 25.07139 25.20165 25.21165 25.36308 25.40375 25.78257 36.01708 36.30670 36.31495 36.44871 50.09026 50.17557 50.27874 50.29122 50.44327 66.97287 66.98890 67.04692 190.31608 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 0.701049 -0.576574 -0.360975 -0.347880 -0.539343 -0.470059 -0.821640 -0.660195 -0.609883 0.719116 -0.886690 -0.860709 -1.067519 -0.154896 0.530860 0.417029 -0.200448 0.520706 -0.381996 0.402122 -0.397570 -0.191575 0.260348 1.412883 1.423972 -0.138169 -0.109172 0.190324 0.182944 0.184147 0.218131 0.174419 0.175568 0.167828 0.165334 0.180588 0.213088 0.180413 0.187827 0.166597 -0.00000 2.1854 -0.7752 5.5729 6.0361 -137.7363 -144.1132 -164.8724 -6.8835 -6.3330 -7.8454 11.1710 4.7941 -15.9651 -6.8835 -6.3330 -7.8454 28.8362 72.9300 102.9817 68.2031 -42.9635 20.6906 -40.1426 15.0710 -21.0272 43.7381 -5368.4817 -2831.9950 -2027.3586 14.7560 -68.4358 -2.3945 0.3803 -68.9496 -109.5468 -1137.6567 -1111.8098 -809.2150 -137.6280 -1.9921 3.3773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 ALCAMI 2024-09-22T00:00:00.000 0 Single Point triafamone CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.7245714 RMSD=5.809e-09 Dipole=0.2574198,1.457857,1.8568587 Quadrupole=9.9882646,-11.7474665,1.7592018,-0.2252327,3.3400245,-7.8759463 PG=C01 [X(C14H13F3N4O5S1)] 0 0.6432676951 1.2864826873 -1.2354128886 0 2.5854380273 1.6650048368 1.9173277851 0 1.3865727134 3.6442782422 -0.3325634996 0 3.0467491191 2.3127237694 -0.8791500664 0 -0.6569703444 1.8386245209 -1.6092525355 0 1.2914181336 0.2545033411 -2.0426485816 0 0.6891610598 -3.1078292587 -1.0300734028 0 -3.5101033645 -0.3642738361 -2.1076107696 0 -3.159397673 -1.0369584817 2.3670908546 0 0.5300681352 0.7218805468 0.3283733607 0 -1.4076594822 -1.5565722935 1.0700663416 0 -1.5777242495 -1.3176961943 -1.2891951878 0 -3.3931299981 -0.6709656036 0.1056422261 0 1.5529884386 -0.1487835542 0.8212566712 0 1.5592392878 -1.5204314346 0.5090518277 0 2.5766634159 0.3439281061 1.6262896545 0 -0.305258102 1.4740662395 1.2994521131 0 1.8228054299 2.7493271517 -1.246988796 0 2.5935615692 -2.3363352995 0.9777953097 0 0.4844300488 -2.1497042521 -0.3068844555 0 3.5869242794 -0.4589583528 2.1255169839 0 3.5927985251 -1.810887078 1.7899980599 0 -0.9332074542 -1.6242086675 -0.1630712676 0 -2.7915646392 -0.803123486 -1.0836377263 0 -2.6678963081 -1.0834750107 1.1362367069 0 -2.9285376871 -0.411445737 -3.4368450856 0 -4.5018102409 -0.5259093064 2.5646688717 0 -0.5127374281 0.7973377733 2.125725264 0 -1.245799015 1.7423109192 0.8235947753 0 0.2017167127 2.3638483954 1.6695437499 0 1.8414973054 3.1845870089 -2.2479954578 0 2.5883687638 -3.3881528435 0.7223581087 0 4.3549255823 -0.0187254327 2.7492618267 0 4.3792487335 -2.4524827254 2.1671801917 0 -3.6816139108 0.0338455451 -4.0825757894 0 -2.738606106 -1.443854577 -3.7294375871 0 -2.0078782011 0.1703979341 -3.4634992595 0 -5.2236520479 -1.1411082918 2.0276185669 0 -4.5628125831 0.5110276571 2.2341974956 0 -4.6680084467 -0.5935750235 3.6371579046