Gaussian 16 GINC-CIBELES2-305 APULGAR Optimization triafamone CONF3 gas EM64L-G16RevC.01 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 104 104 680 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H13F3N4O5S)] C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 393.2338095999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4883,1.2507,-1.0816;2.813,1.6232,1.8715;1.1375,3.6463,-.3344;2.8141,2.3978,-.9731;-.8566,1.7364,-1.301;1.1101,.2473,-1.9104;.6383,-3.116,-.882;-3.483,-.5513,-2.1988;-3.1928,-.8168,2.2788;.6166,.7636,.4867;-1.4115,-1.3905,1.0684;-1.554,-1.3343,-1.2822;-3.4022,-.6819,.0201;1.6451,-.1377,.8532;1.5847,-1.4981,.5399;2.7423,.3254,1.5697;-.1642,1.4185,1.5363;1.547,2.7384,-1.2326;2.6281,-2.337,.9181;.4707,-2.1157,-.2392;3.7613,-.5075,1.9803;3.6998,-1.8495,1.6438;-.9237,-1.547,-.1431;-2.7837,-.8669,-1.1389;-2.6764,-.9681,1.0789;-2.8432,-.6374,-3.468;-4.5261,-.3364,2.375;-1.1143,1.753,1.1295;.3549,2.269,1.9729;-.37,.68,2.3066;1.4596,3.1391,-2.2463;2.5848,-3.3826,.6482;4.5934,-.1007,2.5389;4.4959,-2.5148,1.9479;-1.9573,-.0048,-3.507;-3.5791,-.2894,-4.1876;-2.5529,-1.661,-3.7025;-4.6298,.6532,1.9296;-4.7417,-.285,3.4387;-5.2332,-1.0081,1.8888; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880226/Gau-6559.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880226/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triafamone CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4466 1.4423 1.6471 1.8323 1.3343 1.3412 1.3375 1.2008 1.3085 1.4239 1.315 1.4204 1.4159 1.4629 1.3153 1.3336 1.3191 1.3233 1.3267 1.3152 1.3973 1.3898 1.3912 1.4932 1.3786 1.0863 1.0879 1.0867 1.0936 1.383 1.0807 1.509 1.3849 1.0816 1.0812 1.0893 1.0864 1.0895 1.0902 1.0865 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 123.1757 108.4297 104.5985 107.9309 105.5658 105.8736 117.8605 117.9893 119.4241 120.6114 119.1394 113.3732 114.0431 114.5614 122.0269 119.6576 118.3031 119.5822 123.5021 116.8711 118.8507 118.7542 122.3951 109.6307 112.5363 107.7852 109.0765 108.0046 109.7022 108.5433 108.9457 109.1283 109.3764 110.3859 110.4219 120.7454 119.0426 120.2069 121.3159 118.4941 120.0179 118.6958 119.6854 121.6104 120.2341 120.0794 119.6861 126.7988 116.4997 116.5681 119.6115 115.1405 125.248 114.5906 119.5275 125.8699 111.2324 105.4675 111.616 109.9458 108.7365 109.8065 111.6297 105.5829 111.7375 109.765 108.3883 109.7058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 159.315 -31.1744 23.7484 -166.741 -88.9102 80.6004 57.7373 176.7582 -62.6092 -170.9976 -51.9767 68.6559 -56.7002 62.3206 -177.0467 -4.4499 175.6615 -58.1534 -177.3126 63.4899 178.409 -0.4053 -60.5123 -179.7376 61.05 -75.132 106.1671 115.202 -63.499 32.0884 -89.4922 149.4145 -158.3715 80.048 -41.0453 -0.1967 -175.8296 179.3263 -1.9468 2.7703 178.4006 176.4569 -3.6666 -178.2301 1.8885 179.8376 1.1681 179.6205 2.1263 -1.6617 -179.1559 -1.4398 178.5755 179.811 -0.1736 2.4486 -178.3732 -179.8937 -0.7156 153.6061 -31.2343 -23.951 151.2086 -178.7416 0.2197 1.2431 -179.7956 -1.3728 178.8585 179.4586 -0.31 123.2308 -52.8602 -52.0644 131.8447 -0.4639 179.3057 -179.4043 0.3653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3074.6724549948 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= 1.73D-06 NBF= 680 NBsUse= 677 1.00D-06 EigRej= 8.59D-07 NBFU= 677 Berny optimization. local minimum Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00584 0.00809 0.01044 0.01377 0.01393 0.01489 0.01659 0.01949 0.02055 0.02183 0.02246 0.02266 0.02302 0.02316 0.02332 0.02506 0.02684 0.02711 0.02804 0.02825 0.03029 0.03714 0.03865 0.04730 0.05718 0.06213 0.07382 0.07695 0.07786 0.08490 0.08548 0.09584 0.10248 0.10283 0.10763 0.10824 0.13674 0.13948 0.15511 0.15929 0.15978 0.15998 0.16000 0.16001 0.16002 0.16006 0.16017 0.16067 0.16168 0.16227 0.18110 0.21498 0.21967 0.22142 0.23416 0.23537 0.24085 0.24333 0.24557 0.24806 0.24913 0.24956 0.24995 0.24997 0.25007 0.25030 0.25443 0.25499 0.26419 0.28269 0.28785 0.31063 0.32278 0.32596 0.34398 0.34760 0.34832 0.34879 0.34921 0.35065 0.35159 0.35224 0.35226 0.35313 0.35726 0.35806 0.35870 0.35913 0.40155 0.40945 0.42249 0.42363 0.43380 0.44586 0.46571 0.48145 0.48707 0.48875 0.54846 0.56150 0.56330 0.57421 0.57759 0.60515 0.60996 0.62612 0.63083 0.64232 0.67599 0.93376 0.95473 0.98536 1.04306 -2.58010885e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.75563 2.74590 3.16121 3.54730 2.55336 2.55520 2.54694 2.28406 2.49820 2.73347 2.51394 2.72336 2.70153 2.79515 2.50623 2.54150 2.51508 2.52199 2.53217 2.50476 2.65430 2.63539 2.64051 2.83523 2.61492 2.05664 2.05918 2.05876 2.06532 2.62690 2.04559 2.87451 2.63286 2.04595 2.04706 2.05952 2.05551 2.06026 2.06188 2.05574 2.06157 2.14232 1.88231 1.82495 1.88610 1.84449 1.86672 2.05180 2.05568 2.07278 2.08630 2.07522 1.97721 1.98597 1.99517 2.12094 2.09960 2.06263 2.08900 2.14426 2.04992 2.06937 2.07417 2.13961 1.89605 1.94745 1.86749 1.92187 1.90196 1.92760 1.89816 1.91026 1.88933 1.90261 1.92975 1.93333 2.10606 2.06381 2.11322 2.12925 2.08425 2.06624 2.07012 2.07914 2.13374 2.09825 2.09662 2.08831 2.21544 2.02047 2.04657 2.08893 2.00451 2.18974 1.99570 2.08771 2.19943 1.91570 1.82584 1.92997 1.93745 1.91779 1.93545 1.93160 1.82983 1.93089 1.93393 1.90485 1.93217 2.84726 -0.62858 0.49719 -2.97864 -1.48148 1.32586 1.05152 3.12841 -1.04591 -2.94881 -0.87192 1.23694 -0.94201 1.13488 -3.03944 -0.09436 3.04317 -1.04075 -3.12058 1.07793 3.13893 0.02339 -1.06109 3.13607 1.05250 -1.37998 1.75503 2.09371 -1.05446 0.56810 -1.55387 2.61904 -2.90821 1.25302 -0.85727 0.01437 -3.08561 3.10965 -0.05994 0.05038 -3.13337 3.05503 -0.08204 -3.09294 0.04433 -3.13774 0.03319 3.10407 -0.04050 -0.03108 3.10753 -0.00152 -3.13409 3.13371 0.00114 0.03940 -3.11689 -3.09937 0.02752 2.67967 -0.55157 -0.46484 2.58711 -3.11173 0.00968 0.02082 -3.14096 -0.01716 3.12340 3.13956 -0.00307 2.09344 -1.01074 -0.96087 2.21813 -0.01270 3.12992 -3.13344 0.00918 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -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 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -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 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00023 0.00002 -0.00021 -0.00001 -0.00024 0.00031 0.00029 0.00029 0.00028 0.00026 0.00026 0.00025 0.00023 0.00022 0.00007 0.00002 -0.00005 -0.00003 0.00001 -0.00003 0.00018 -0.00022 -0.00021 -0.00021 -0.00021 -0.00017 0.00002 0.00006 -0.00026 -0.00026 -0.00026 -0.00050 -0.00050 -0.00050 0.00002 0.00001 0.00016 -0.00007 -0.00002 -0.00001 0.00002 0.00007 -0.00006 -0.00011 -0.00013 0.00011 0.00003 0.00005 -0.00001 0.00001 -0.00009 -0.00008 -0.00005 -0.00004 0.00007 -0.00002 0.00005 -0.00004 0.00015 0.00016 0.00017 0.00018 0.00003 0.00002 0.00002 0.00001 -0.00009 -0.00004 0.00001 0.00005 -0.00028 -0.00028 -0.00030 -0.00030 0.00004 -0.00001 0.00005 0.00001 2.75565 2.74590 3.16122 3.54730 2.55337 2.55519 2.54691 2.28406 2.49819 2.73347 2.51393 2.72333 2.70154 2.79513 2.50624 2.54148 2.51507 2.52199 2.53215 2.50476 2.65430 2.63541 2.64051 2.83518 2.61492 2.05663 2.05918 2.05877 2.06533 2.62689 2.04559 2.87451 2.63287 2.04594 2.04706 2.05951 2.05551 2.06026 2.06188 2.05574 2.06157 2.14229 1.88237 1.82490 1.88604 1.84453 1.86674 2.05182 2.05566 2.07273 2.08628 2.07522 1.97722 1.98599 1.99518 2.12093 2.09961 2.06263 2.08901 2.14424 2.04993 2.06940 2.07415 2.13960 1.89605 1.94752 1.86754 1.92183 1.90194 1.92755 1.89809 1.91026 1.88934 1.90262 1.92979 1.93332 2.10606 2.06381 2.11322 2.12924 2.08421 2.06629 2.07012 2.07913 2.13375 2.09826 2.09660 2.08833 2.21542 2.02046 2.04661 2.08894 2.00451 2.18973 1.99569 2.08772 2.19943 1.91573 1.82583 1.92997 1.93744 1.91782 1.93542 1.93160 1.82982 1.93090 1.93392 1.90486 1.93218 2.84725 -0.62881 0.49721 -2.97885 -1.48150 1.32562 1.05183 3.12870 -1.04562 -2.94853 -0.87166 1.23720 -0.94177 1.13510 -3.03922 -0.09430 3.04320 -1.04079 -3.12061 1.07794 3.13890 0.02357 -1.06131 3.13586 1.05229 -1.38019 1.75486 2.09373 -1.05440 0.56783 -1.55412 2.61878 -2.90871 1.25252 -0.85776 0.01439 -3.08559 3.10981 -0.06001 0.05036 -3.13338 3.05505 -0.08198 -3.09300 0.04422 -3.13787 0.03330 3.10409 -0.04045 -0.03109 3.10754 -0.00160 -3.13417 3.13366 0.00110 0.03947 -3.11692 -3.09932 0.02748 2.67981 -0.55141 -0.46467 2.58729 -3.11170 0.00970 0.02084 -3.14095 -0.01725 3.12336 3.13956 -0.00301 2.09316 -1.01102 -0.96117 2.21783 -0.01266 3.12991 -3.13339 0.00918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000949 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.261280e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4582 1.4531 1.6728 1.8772 1.3512 1.3522 1.3478 1.2087 1.322 1.4465 1.3303 1.4411 1.4296 1.4791 1.3262 1.3449 1.3309 1.3346 1.34 1.3255 1.4046 1.3946 1.3973 1.5003 1.3838 1.0883 1.0897 1.0894 1.0929 1.3901 1.0825 1.5211 1.3932 1.0827 1.0833 1.0899 1.0877 1.0902 1.0911 1.0879 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 122.7457 107.8482 104.5617 108.0656 105.6812 106.9553 117.5593 117.7821 118.7615 119.536 118.9011 113.2857 113.7877 114.3148 121.5212 120.298 118.1798 119.6909 122.8568 117.452 118.5661 118.8414 122.5906 108.6354 111.5807 106.9996 110.1152 108.9741 110.4433 108.7567 109.4497 108.2505 109.0114 110.5663 110.7718 120.6685 118.2475 121.0785 121.9971 119.4186 118.387 118.609 119.126 122.2545 120.2209 120.1276 119.6515 126.9352 115.7645 117.2601 119.6866 114.8499 125.4631 114.3454 119.6172 126.0183 109.7618 104.6129 110.5793 111.0079 109.8814 110.8932 110.6726 104.8416 110.6319 110.806 109.1401 110.7051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 163.1358 -36.015 28.4871 -170.6636 -84.8828 75.9664 60.2476 179.2446 -59.9263 -168.9544 -49.9574 70.8717 -53.9733 65.0237 -174.1472 -5.4065 174.3611 -59.6304 -178.796 61.7607 179.8476 1.34 -60.7957 179.6835 60.3037 -79.0671 100.5559 119.9607 -60.4162 32.5496 -89.0299 150.0597 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0559962612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.811,1.6541,-.2559;3.1925,-.4269,1.7439;2.2085,2.7046,1.726;3.4261,1.9495,.0589;-.3405,2.4454,.1614;1.1,1.3611,-1.6495;-.3409,-1.7914,-2.8303;-3.6512,1.6276,-.8553;-3.1026,-1.9181,1.9211;.7684,.2061,.5806;-1.6613,-1.6627,.215;-1.9871,.1164,-1.3278;-3.4454,-.121,.5346;1.5574,-.8869,.1045;1.1388,-1.6781,-.9779;2.7779,-1.1888,.7079;.2903,.1863,1.9802;2.2961,2.6101,.38;1.9611,-2.7087,-1.4406;-.1733,-1.4737,-1.6762;3.5834,-2.2296,.2804;3.1684,-2.9894,-.8112;-1.3517,-.9574,-.8646;-3.0017,.5152,-.558;-2.7504,-1.2029,.8561;-3.1435,2.4273,-1.9485;-4.2591,-1.4887,2.6662;-.4739,.9523,2.0975;1.1041,.358,2.6842;-.1593,-.7915,2.1494;2.2847,3.6032,-.0761;1.6261,-3.2888,-2.2909;4.5204,-2.4146,.7904;3.7911,-3.8013,-1.1669;-2.121,2.7378,-1.7341;-3.8103,3.2854,-1.9936;-3.1718,1.8634,-2.8812;-4.1095,-.4839,3.0643;-4.3562,-2.2131,3.472;-5.1478,-1.4941,2.0334; 0.2539822 0.1604722 0.1383402 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 699 699 699 699 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 680 RedAO= T EigKep= 1.14D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.39D-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 5.05089726e-01 1.23242885e-01 1.02536341e+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 -0.000361999 0.001606826 -0.000099733 -0.000532403 0.012995972 0.002556065 -0.001968755 0.008189831 0.007535064 0.011266070 -0.001361291 0.002680694 -0.012739954 0.003094415 -0.002280593 0.005568608 -0.008949015 -0.009193006 0.002261148 -0.013437465 -0.008551758 -0.011338682 0.004517646 -0.004342365 0.002224858 -0.000927104 0.013091997 -0.002712057 -0.000500446 0.001000039 0.006340353 -0.001686947 0.010420561 0.004002717 -0.001967597 -0.011178375 -0.011743137 0.004279972 0.001304877 0.001599407 -0.002025007 0.003293395 -0.000069948 -0.001805314 -0.001932972 0.000657192 -0.006162494 -0.000403098 -0.005103619 0.004549514 0.007198223 0.000070732 0.004731554 -0.010108103 0.001383247 -0.005159940 0.000093843 0.000437500 0.006358753 0.005401009 0.004686587 0.001693796 0.002901636 0.003349665 -0.003541502 0.001033180 0.005327494 -0.004259691 -0.000178503 0.001716941 -0.001287622 0.001758980 0.000998444 -0.000579691 -0.002456811 0.004048375 -0.000151737 -0.012371505 -0.011968110 0.004140766 0.003295786 -0.001026388 0.000053844 -0.001948575 0.003023578 0.001164063 -0.000442778 -0.000353342 -0.002161951 0.000322119 -0.000483997 -0.000159530 -0.000335489 -0.001455988 -0.000738302 -0.001205394 0.000109410 0.001542684 0.000394211 0.001119559 -0.000973348 0.000504052 0.000834246 0.000992111 0.001808303 -0.001763034 0.000661911 -0.000112076 0.000082479 -0.001686433 0.001402853 0.001392469 0.000965245 -0.001254789 0.000686326 -0.000332610 0.001721243 0.000434007 -0.001683866 -0.001322207 0.013437465 0.004815490 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1834.54821209714 -1834.54821467380 -0.000002576657 -1834.54821456000 0.000000113800 -1834.54821473510 -0.000000175100 -1834.54821473715 -0.000000002046 -1834.54821473791 -0.000000000768 -1834.54821473785 0.000000000065 -1834.54821473797 -0.000000000126 -1834.54821473791 0.000000000061 -1834.54821474 9 1.828970952727e+03 -1.041014217278e+04 3.699904961086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 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) PT194168.600S 2022-06-15T02:45:17.000 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 0.495259 -0.115593 -0.037782 -0.020301 0.071307 0.087147 -0.129278 -0.097819 -0.057873 0.183187 0.081936 0.263356 -0.128105 -0.852659 0.541757 0.046841 -0.268270 -0.496734 0.256987 -0.286880 -0.175619 -0.476772 -1.170301 0.094400 0.262680 -0.193224 -0.174922 0.210151 0.201477 0.204063 0.245916 0.152145 0.144229 0.141519 0.179074 0.160077 0.165635 0.165399 0.162756 0.164834 -0.00000 -89.09419 -24.73674 -24.73575 -24.71771 -19.18540 -19.18014 -19.15185 -19.15062 -19.13791 -14.39043 -14.33066 -14.33021 -14.32664 -10.39280 -10.32249 -10.32167 -10.29114 -10.28764 -10.27670 -10.25784 -10.23650 -10.22529 -10.22439 -10.22048 -10.21309 -10.21129 -10.20494 -8.15630 -6.11911 -6.11855 -6.11726 -1.31025 -1.25834 -1.25128 -1.15584 -1.12308 -1.10985 -1.07435 -1.04735 -1.02099 -0.98408 -0.92285 -0.90977 -0.89347 -0.80411 -0.78724 -0.77649 -0.75864 -0.74537 -0.73446 -0.71710 -0.68542 -0.66331 -0.64453 -0.63498 -0.61265 -0.60398 -0.59835 -0.59230 -0.58791 -0.56770 -0.55026 -0.54319 -0.53092 -0.52498 -0.52179 -0.51603 -0.50162 -0.49869 -0.49208 -0.48752 -0.48331 -0.47927 -0.46936 -0.46599 -0.45814 -0.45278 -0.45169 -0.44437 -0.44284 -0.43815 -0.43222 -0.43128 -0.41817 -0.40709 -0.40251 -0.39840 -0.38758 -0.38559 -0.37872 -0.37526 -0.36716 -0.36277 -0.36007 -0.34423 -0.33420 -0.31180 -0.30198 -0.30079 -0.29587 -0.29026 -0.28345 -0.27604 -0.26992 -0.09018 -0.05793 -0.04594 -0.03104 -0.00692 -0.00221 0.00061 0.00855 0.01184 0.01430 0.01724 0.02146 0.02474 0.02988 0.03181 0.03424 0.03499 0.04581 0.04703 0.05472 0.05594 0.05728 0.06185 0.06493 0.06867 0.07432 0.07757 0.08361 0.08498 0.08650 0.09112 0.09295 0.09775 0.10362 0.10794 0.10976 0.11412 0.11590 0.11821 0.12202 0.12345 0.13027 0.13165 0.13328 0.13898 0.13989 0.14394 0.14681 0.14813 0.14967 0.15407 0.15557 0.15878 0.16119 0.16520 0.16663 0.16860 0.17321 0.17716 0.18168 0.18245 0.18412 0.18662 0.18734 0.19028 0.19425 0.20171 0.20403 0.20730 0.21152 0.21415 0.21526 0.21684 0.22180 0.22671 0.22893 0.23206 0.23288 0.23732 0.23998 0.24264 0.24742 0.25270 0.25442 0.25731 0.25953 0.26376 0.26661 0.27085 0.27496 0.27748 0.28053 0.28754 0.28880 0.29329 0.29398 0.29717 0.30167 0.30470 0.30651 0.30893 0.31082 0.31177 0.31646 0.31959 0.32204 0.32441 0.32621 0.32833 0.33375 0.33506 0.33901 0.34568 0.34787 0.35041 0.35230 0.35606 0.35845 0.36427 0.36982 0.37510 0.37734 0.38503 0.38863 0.39060 0.39218 0.39552 0.39573 0.40286 0.40372 0.40644 0.41144 0.41453 0.42046 0.42168 0.43220 0.43269 0.43529 0.44159 0.44399 0.44723 0.45636 0.45802 0.45996 0.46544 0.46850 0.47087 0.47817 0.48024 0.48865 0.48926 0.50270 0.50646 0.51895 0.52109 0.53007 0.53217 0.54296 0.54658 0.55636 0.55968 0.56611 0.57174 0.57479 0.58109 0.58663 0.59224 0.60362 0.60506 0.61237 0.62050 0.62327 0.62656 0.63363 0.64484 0.65094 0.65454 0.65994 0.66479 0.67027 0.67666 0.69066 0.69797 0.69951 0.70652 0.70696 0.71510 0.72089 0.72404 0.72877 0.72977 0.73526 0.74006 0.75658 0.76174 0.76867 0.77906 0.78254 0.78892 0.79718 0.80453 0.81029 0.81095 0.81908 0.82618 0.82741 0.83451 0.84923 0.85270 0.85708 0.87537 0.89383 0.89849 0.91345 0.92037 0.92392 0.92952 0.93907 0.94297 0.94433 0.96164 0.96847 0.97320 0.97906 0.98420 0.99100 0.99916 1.00908 1.01387 1.02828 1.02997 1.03102 1.04283 1.04439 1.05294 1.06155 1.06784 1.07230 1.07909 1.08302 1.08982 1.09420 1.10339 1.11560 1.13152 1.13769 1.13974 1.14440 1.15450 1.18083 1.18647 1.18950 1.19771 1.20055 1.21450 1.22593 1.23270 1.23834 1.24201 1.25259 1.25618 1.27247 1.28228 1.28985 1.29747 1.31252 1.31293 1.32701 1.33774 1.34179 1.34914 1.35530 1.36354 1.37578 1.37842 1.38403 1.39487 1.39777 1.40402 1.40857 1.42170 1.43472 1.43768 1.44295 1.45261 1.46067 1.47136 1.48519 1.49331 1.49655 1.50453 1.51598 1.51923 1.52969 1.53713 1.54208 1.54629 1.54916 1.55101 1.56216 1.56904 1.57436 1.58075 1.58832 1.59634 1.61123 1.61575 1.61898 1.62691 1.63745 1.64779 1.65731 1.67223 1.67638 1.68401 1.69223 1.69957 1.70874 1.71427 1.72786 1.72825 1.73352 1.73744 1.73928 1.75024 1.75860 1.77491 1.78303 1.78898 1.79944 1.81864 1.82372 1.83063 1.83656 1.84687 1.85288 1.86714 1.87538 1.88784 1.89365 1.90237 1.91014 1.91225 1.92772 1.94449 1.95080 1.97076 1.97516 1.98326 1.99636 2.00264 2.01878 2.02922 2.03153 2.04158 2.05228 2.06497 2.08731 2.09164 2.09918 2.10661 2.11865 2.12197 2.13283 2.14261 2.16567 2.17725 2.18329 2.19589 2.21250 2.21761 2.22997 2.23612 2.26697 2.28948 2.31326 2.34484 2.37634 2.39264 2.40054 2.40781 2.41849 2.42311 2.43389 2.44927 2.46758 2.48799 2.49376 2.51234 2.51495 2.52225 2.53341 2.53835 2.54490 2.56326 2.57438 2.59977 2.60534 2.61249 2.63231 2.65437 2.67338 2.67731 2.69216 2.69502 2.70419 2.70991 2.71879 2.72447 2.73427 2.73741 2.74338 2.74908 2.76444 2.76800 2.77288 2.78247 2.79788 2.80494 2.80958 2.81385 2.82263 2.83087 2.83941 2.84638 2.85068 2.85802 2.86356 2.86987 2.87950 2.88207 2.90755 2.91870 2.91942 2.95491 2.95592 2.98306 3.00469 3.00800 3.02572 3.04846 3.05666 3.06539 3.07122 3.08493 3.08915 3.11950 3.12742 3.14405 3.15129 3.16690 3.18319 3.20439 3.23504 3.24516 3.24906 3.27970 3.28990 3.34708 3.35918 3.37221 3.38566 3.40718 3.44569 3.44968 3.49770 3.52885 3.54320 3.58814 3.58996 3.60813 3.64665 3.65875 3.67271 3.71051 3.74528 3.75324 3.76096 3.76493 3.78441 3.78631 3.79138 3.80305 3.80433 3.80689 3.81339 3.82599 3.83714 3.86503 3.96212 3.96560 3.97409 3.98888 3.99580 4.00314 4.01678 4.02165 4.04110 4.05673 4.07266 4.09884 4.10272 4.11579 4.12474 4.14157 4.19768 4.31174 4.43897 4.44510 4.51362 4.52727 4.65935 4.83044 4.83691 4.89250 4.90961 4.94691 4.96772 5.02031 5.03449 5.08406 5.10931 5.12370 5.14645 5.18374 5.19425 5.23864 5.26254 5.33987 5.39481 5.42536 5.74729 5.77560 5.86078 6.29690 6.34430 6.35503 6.37026 6.39724 6.50016 6.52157 6.72500 6.77976 8.25132 17.40426 17.45374 17.57200 23.57167 23.61509 23.82351 23.83223 23.87950 23.90466 23.90970 23.92479 23.94011 23.96361 23.98129 24.03271 24.06025 24.15937 35.53719 35.57726 35.69352 35.70659 49.89487 49.92542 49.93755 49.98344 50.00624 66.74543 66.78265 66.81102 189.38463 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 0.494987 -0.120305 -0.045111 -0.023932 0.049499 0.069805 -0.129668 -0.113330 -0.070053 0.096965 0.091985 0.268417 -0.100784 -0.758431 0.522910 -0.017161 -0.282198 -0.432362 0.304870 -0.101194 -0.181434 -0.499248 -1.251582 0.060322 0.234702 -0.201338 -0.192204 0.207664 0.204317 0.203027 0.247583 0.155060 0.147046 0.144871 0.190216 0.161038 0.167430 0.167201 0.163937 0.166481 -0.00000 5.15366352e-01 1.97770897e-02 1.18257632e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3099 0.0503 3.0058 3.2792 -147.4416 -150.5622 -164.5462 -5.1064 -5.1393 -6.1358 6.7417 3.6212 -10.3629 -5.1064 -5.1393 -6.1358 21.0595 75.7697 72.0438 55.8097 -34.7941 17.8481 -32.6456 20.4965 -21.9948 29.8221 -5580.4264 -2944.8898 -1975.7641 54.8340 -66.7424 30.3741 1.5983 -36.2921 -78.7161 -1264.4359 -1165.5771 -834.0370 -99.3255 0.7962 -0.9319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.5482147 8.807E-9 6.752E-6 6.6862623,-8.4716539,1.7853916,-0.9754249,1.7761119,-5.634882 C01 [X(C14H13F3N4O5S1)] 0.1878681 0.9165427 0.8883329 0.000016243 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0.000004161 0.000001615 0.000003287 -0.000005084 -0.000000492 0.000005724 -0.000004355 0.000000715 0.000004617 0.000002993 0.000000118 -0.000001605 -0.000000568 -0.000000711 0.000000968 -0.000001626 0.000001159 -0.000000051 0.000000161 -0.000002478 -0.000000006 -0.000001806 0.000000364 -0.000002864 0.000000806 -0.000000629 -0.000001792 -0.000001807 -0.000000988 -0.000002328 0.000000071 0.000000227 0.000000748 0.000000439 -0.000001601 -0.000000067 0.000000363 0.000000209 -0.000001687 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:.6136,1.2229,-1.2633;2.6676,1.677,1.8313;1.2989,3.6327,-.422;2.9946,2.3555,-.9926;-.7041,1.7402,-1.6133;1.287,.1965,-2.0408;.6449,-3.2118,-.8664;-3.4991,-.4083,-2.0978;-3.1957,-1.0052,2.3893;.5584,.7146,.3295;-1.4153,-1.524,1.1186;-1.5776,-1.3346,-1.2456;-3.4167,-.7072,.1239;1.5858,-.1557,.8098;1.5713,-1.5325,.5319;2.6409,.3522,1.5671;-.2544,1.4694,1.308;1.7401,2.7234,-1.3203;2.6185,-2.3405,.9823;.4663,-2.1963,-.2357;3.6645,-.4451,2.0483;3.6513,-1.8043,1.7426;-.9401,-1.6294,-.1151;-2.8003,-.8334,-1.0592;-2.6849,-1.0824,1.1634;-2.8438,-.4006,-3.3873;-4.5521,-.537,2.5235;-1.1212,1.882,.7953;.3205,2.2686,1.7749;-.5932,.7559,2.0584;1.7091,3.1365,-2.3317;2.5954,-3.3942,.735;4.456,.0084,2.6314;4.45,-2.4421,2.1014;-1.9631,.2403,-3.3493;-3.5886,.0003,-4.0712;-2.5546,-1.4113,-3.6763;-4.6493,.4782,2.1357;-4.7513,-.563,3.5926;-5.2398,-1.1922,1.987; Gaussian 16 GINC-CIBELES2-305 APULGAR Optimization triafamone CONF3 gas EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6136,1.2229,-1.2633;2.6676,1.677,1.8313;1.2989,3.6327,-.422;2.9946,2.3555,-.9926;-.7041,1.7402,-1.6133;1.287,.1965,-2.0408;.6449,-3.2118,-.8664;-3.4991,-.4083,-2.0978;-3.1957,-1.0052,2.3893;.5584,.7146,.3295;-1.4153,-1.524,1.1186;-1.5776,-1.3346,-1.2456;-3.4167,-.7072,.1239;1.5858,-.1557,.8098;1.5713,-1.5325,.5319;2.6409,.3522,1.5671;-.2544,1.4694,1.308;1.7401,2.7234,-1.3203;2.6185,-2.3405,.9823;.4663,-2.1963,-.2357;3.6645,-.4451,2.0483;3.6513,-1.8043,1.7426;-.9401,-1.6294,-.1151;-2.8003,-.8334,-1.0592;-2.6849,-1.0824,1.1634;-2.8438,-.4006,-3.3873;-4.5521,-.537,2.5235;-1.1212,1.882,.7953;.3205,2.2686,1.7749;-.5932,.7559,2.0584;1.7091,3.1365,-2.3317;2.5954,-3.3941,.735;4.456,.0084,2.6314;4.45,-2.4421,2.1014;-1.9631,.2403,-3.3493;-3.5886,.0003,-4.0712;-2.5546,-1.4113,-3.6763;-4.6493,.4782,2.1357;-4.7513,-.563,3.5926;-5.2398,-1.1922,1.987; Optimization triafamone CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/triafamone/gas/CONF3/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 1.4582 1.4531 1.6728 1.8772 1.3512 1.3522 1.3478 1.2087 1.322 1.4465 1.3303 1.4411 1.4296 1.4791 1.3262 1.3449 1.3309 1.3346 1.34 1.3255 1.4046 1.3946 1.3973 1.5003 1.3838 1.0883 1.0897 1.0894 1.0929 1.3901 1.0825 1.5211 1.3932 1.0827 1.0833 1.0899 1.0877 1.0902 1.0911 1.0879 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 122.7457 107.8482 104.5617 108.0656 105.6812 106.9553 117.5593 117.7821 118.7615 119.536 118.9011 113.2857 113.7877 114.3148 121.5212 120.298 118.1798 119.6909 122.8568 117.452 118.5661 118.8414 122.5906 108.6354 111.5807 106.9996 110.1152 108.9741 110.4433 108.7567 109.4497 108.2505 109.0114 110.5663 110.7718 120.6685 118.2475 121.0785 121.9971 119.4186 118.387 118.609 119.126 122.2545 120.2209 120.1276 119.6515 126.9352 115.7645 117.2601 119.6866 114.8499 125.4631 114.3454 119.6172 126.0183 109.7618 104.6129 110.5793 111.0079 109.8814 110.8932 110.6726 104.8416 110.6319 110.806 109.1401 110.7051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 163.1358 -36.015 28.4871 -170.6636 -84.8828 75.9664 60.2476 179.2446 -59.9263 -168.9544 -49.9574 70.8717 -53.9733 65.0237 -174.1472 -5.4065 174.3611 -59.6304 -178.796 61.7607 179.8476 1.34 -60.7957 179.6835 60.3037 -79.0671 100.5559 119.9607 -60.4162 32.5496 -89.0299 150.0597 -166.6279 71.7926 -49.1178 0.8235 -176.7922 178.1697 -3.4344 2.8866 -179.5289 175.0404 -4.7007 -177.2125 2.5397 -179.7795 1.9017 177.8499 -2.3206 -1.7809 178.0486 -0.087 -179.5702 179.5485 0.0653 2.2576 -178.5849 -177.581 1.5765 153.5337 -31.6028 -26.6333 148.2303 -178.2891 0.5543 1.1927 -179.9638 -0.9832 178.9576 179.8833 -0.1758 119.9454 -57.9109 -55.054 127.0897 -0.7278 179.3311 -179.5331 0.5257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00214 0.00245 0.00452 0.00478 0.00554 0.00938 0.01022 0.01346 0.01533 0.01608 0.01668 0.01754 0.01817 0.01918 0.02169 0.02243 0.02398 0.02521 0.02776 0.02813 0.03468 0.03990 0.04160 0.05461 0.05975 0.06151 0.06226 0.06657 0.07163 0.08270 0.08307 0.08430 0.08444 0.08447 0.08583 0.09347 0.10032 0.10675 0.11717 0.12259 0.12427 0.12809 0.12898 0.12980 0.14063 0.15717 0.15959 0.16849 0.17624 0.18066 0.18155 0.18348 0.18668 0.18767 0.18792 0.18949 0.18969 0.19141 0.19218 0.19597 0.20180 0.20595 0.21815 0.22601 0.22991 0.23974 0.24230 0.24323 0.24926 0.25772 0.27143 0.27826 0.29021 0.29380 0.30842 0.31055 0.31631 0.33531 0.33701 0.33877 0.33946 0.34004 0.34104 0.34290 0.34391 0.34544 0.34640 0.35167 0.35710 0.35827 0.35859 0.36043 0.36268 0.36442 0.37226 0.38466 0.38915 0.41985 0.42927 0.44428 0.44513 0.45020 0.45992 0.47561 0.51546 0.52161 0.54635 0.55539 0.59402 0.60318 0.61414 0.64227 0.84565 0.96950 Angle between quadratic step and forces= 76.98 degrees. 1 2 0.00046717 0.00000016 0.00000014 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 2.75563 2.74590 3.16121 3.54730 2.55336 2.55520 2.54694 2.28406 2.49820 2.73347 2.51394 2.72336 2.70153 2.79515 2.50623 2.54150 2.51508 2.52199 2.53217 2.50476 2.65430 2.63539 2.64051 2.83523 2.61492 2.05664 2.05918 2.05876 2.06532 2.62690 2.04559 2.87451 2.63286 2.04595 2.04706 2.05952 2.05551 2.06026 2.06188 2.05574 2.06157 2.14232 1.88231 1.82495 1.88610 1.84449 1.86672 2.05180 2.05568 2.07278 2.08630 2.07522 1.97721 1.98597 1.99517 2.12094 2.09960 2.06263 2.08900 2.14426 2.04992 2.06937 2.07417 2.13961 1.89605 1.94745 1.86749 1.92187 1.90196 1.92760 1.89816 1.91026 1.88933 1.90261 1.92975 1.93333 2.10606 2.06381 2.11322 2.12925 2.08425 2.06624 2.07012 2.07914 2.13374 2.09825 2.09662 2.08831 2.21544 2.02047 2.04657 2.08893 2.00451 2.18974 1.99570 2.08771 2.19943 1.91570 1.82584 1.92997 1.93745 1.91779 1.93545 1.93160 1.82983 1.93089 1.93393 1.90485 1.93217 2.84726 -0.62858 0.49719 -2.97864 -1.48148 1.32586 1.05152 3.12841 -1.04591 -2.94881 -0.87192 1.23694 -0.94201 1.13488 -3.03944 -0.09436 3.04317 -1.04075 -3.12058 1.07793 3.13893 0.02339 -1.06109 3.13607 1.05250 -1.37998 1.75503 2.09371 -1.05446 0.56810 -1.55387 2.61904 -2.90821 1.25302 -0.85727 0.01437 -3.08561 3.10965 -0.05994 0.05038 -3.13337 3.05503 -0.08204 -3.09294 0.04433 -3.13774 0.03319 3.10407 -0.04050 -0.03108 3.10753 -0.00152 -3.13409 3.13371 0.00114 0.03940 -3.11689 -3.09937 0.02752 2.67967 -0.55157 -0.46484 2.58711 -3.11173 0.00968 0.02082 -3.14096 -0.01716 3.12340 3.13956 -0.00307 2.09344 -1.01074 -0.96087 2.21813 -0.01270 3.12992 -3.13344 0.00918 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -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 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -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 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00003 0.00002 -0.00006 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00007 -0.00009 -0.00007 0.00010 0.00003 0.00002 -0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00000 0.00001 0.00002 0.00008 -0.00006 -0.00001 -0.00004 -0.00009 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00009 0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00019 -0.00031 -0.00016 -0.00028 -0.00025 -0.00037 0.00041 0.00041 0.00043 0.00039 0.00038 0.00041 0.00037 0.00036 0.00039 0.00010 0.00007 0.00000 0.00001 0.00006 0.00013 0.00023 -0.00053 -0.00050 -0.00052 -0.00021 -0.00017 -0.00010 -0.00006 -0.00108 -0.00102 -0.00104 -0.00120 -0.00114 -0.00116 0.00000 0.00003 0.00013 0.00002 -0.00006 -0.00009 0.00008 0.00011 -0.00006 -0.00009 -0.00010 0.00002 0.00006 0.00013 0.00003 0.00010 -0.00009 -0.00010 -0.00006 -0.00007 0.00004 -0.00002 -0.00002 -0.00008 0.00016 0.00017 0.00022 0.00024 0.00003 0.00002 0.00003 0.00003 -0.00008 -0.00004 -0.00001 0.00003 -0.00034 -0.00032 -0.00036 -0.00034 0.00004 -0.00000 0.00004 0.00000 0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00003 0.00002 -0.00006 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00007 -0.00009 -0.00007 0.00010 0.00003 0.00002 -0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00000 0.00001 0.00002 0.00008 -0.00006 -0.00001 -0.00004 -0.00009 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00009 0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00019 -0.00031 -0.00016 -0.00028 -0.00025 -0.00037 0.00041 0.00041 0.00043 0.00039 0.00038 0.00041 0.00037 0.00036 0.00039 0.00010 0.00007 0.00000 0.00001 0.00006 0.00013 0.00023 -0.00053 -0.00050 -0.00052 -0.00021 -0.00017 -0.00010 -0.00006 -0.00108 -0.00102 -0.00104 -0.00120 -0.00114 -0.00116 0.00000 0.00003 0.00013 0.00002 -0.00006 -0.00009 0.00008 0.00011 -0.00006 -0.00009 -0.00010 0.00002 0.00006 0.00013 0.00003 0.00010 -0.00009 -0.00010 -0.00006 -0.00007 0.00004 -0.00002 -0.00002 -0.00008 0.00016 0.00017 0.00022 0.00024 0.00003 0.00002 0.00003 0.00003 -0.00008 -0.00004 -0.00001 0.00003 -0.00034 -0.00032 -0.00036 -0.00034 0.00004 -0.00000 0.00004 0.00000 2.75567 2.74590 3.16122 3.54732 2.55337 2.55520 2.54690 2.28408 2.49819 2.73346 2.51394 2.72333 2.70154 2.79511 2.50625 2.54147 2.51506 2.52200 2.53214 2.50476 2.65430 2.63542 2.64053 2.83516 2.61492 2.05663 2.05918 2.05878 2.06533 2.62688 2.04559 2.87450 2.63287 2.04594 2.04706 2.05951 2.05551 2.06026 2.06189 2.05575 2.06156 2.14229 1.88237 1.82486 1.88603 1.84458 1.86675 2.05182 2.05568 2.07274 2.08633 2.07519 1.97722 1.98599 1.99518 2.12094 2.09960 2.06262 2.08900 2.14426 2.04992 2.06940 2.07414 2.13961 1.89606 1.94747 1.86757 1.92181 1.90195 1.92756 1.89807 1.91030 1.88934 1.90263 1.92977 1.93333 2.10607 2.06380 2.11322 2.12923 2.08415 2.06635 2.07012 2.07913 2.13375 2.09825 2.09660 2.08833 2.21542 2.02046 2.04661 2.08893 2.00452 2.18973 1.99570 2.08772 2.19943 1.91573 1.82584 1.92997 1.93744 1.91782 1.93542 1.93159 1.82983 1.93091 1.93391 1.90485 1.93218 2.84707 -0.62889 0.49704 -2.97892 -1.48173 1.32550 1.05193 3.12882 -1.04548 -2.94842 -0.87154 1.23735 -0.94165 1.13524 -3.03905 -0.09426 3.04324 -1.04074 -3.12057 1.07798 3.13906 0.02362 -1.06161 3.13557 1.05198 -1.38019 1.75486 2.09361 -1.05453 0.56702 -1.55489 2.61800 -2.90940 1.25188 -0.85843 0.01438 -3.08558 3.10978 -0.05993 0.05032 -3.13346 3.05511 -0.08193 -3.09300 0.04423 -3.13784 0.03321 3.10413 -0.04037 -0.03105 3.10763 -0.00161 -3.13419 3.13365 0.00107 0.03944 -3.11691 -3.09940 0.02743 2.67983 -0.55140 -0.46462 2.58734 -3.11171 0.00970 0.02085 -3.14093 -0.01724 3.12336 3.13954 -0.00304 2.09310 -1.01106 -0.96123 2.21780 -0.01266 3.12992 -3.13340 0.00918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001796 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.237829e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4582 1.4531 1.6728 1.8772 1.3512 1.3522 1.3478 1.2087 1.322 1.4465 1.3303 1.4411 1.4296 1.4791 1.3262 1.3449 1.3309 1.3346 1.34 1.3255 1.4046 1.3946 1.3973 1.5003 1.3838 1.0883 1.0897 1.0894 1.0929 1.3901 1.0825 1.5211 1.3932 1.0827 1.0833 1.0899 1.0877 1.0902 1.0911 1.0879 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 122.7457 107.8482 104.5617 108.0656 105.6812 106.9553 117.5593 117.7821 118.7615 119.536 118.9011 113.2857 113.7877 114.3148 121.5212 120.298 118.1798 119.6909 122.8568 117.452 118.5661 118.8414 122.5906 108.6354 111.5807 106.9996 110.1152 108.9741 110.4433 108.7567 109.4497 108.2505 109.0114 110.5663 110.7718 120.6685 118.2475 121.0785 121.9971 119.4186 118.387 118.609 119.126 122.2545 120.2209 120.1276 119.6515 126.9352 115.7645 117.2601 119.6866 114.8499 125.4631 114.3454 119.6172 126.0183 109.7618 104.6129 110.5793 111.0079 109.8814 110.8932 110.6726 104.8416 110.6319 110.806 109.1401 110.7051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 163.1358 -36.015 28.4871 -170.6636 -84.8828 75.9664 60.2476 179.2446 -59.9263 -168.9544 -49.9574 70.8717 -53.9733 65.0237 -174.1472 -5.4065 174.3611 -59.6304 -178.796 61.7607 179.8476 1.34 -60.7957 179.6835 60.3037 -79.0671 100.5559 119.9607 -60.4162 32.5496 -89.0299 150.0597 -166.6279 71.7926 -49.1178 0.8235 -176.7922 178.1697 -3.4344 2.8866 -179.5289 175.0404 -4.7007 -177.2125 2.5397 -179.7795 1.9017 177.8499 -2.3206 -1.7809 178.0486 -0.087 -179.5702 179.5485 0.0653 2.2576 -178.5849 -177.581 1.5765 153.5337 -31.6028 -26.6333 148.2303 -178.2891 0.5543 1.1927 -179.9638 -0.9832 178.9576 179.8833 -0.1758 119.9454 -57.9109 -55.054 127.0897 -0.7278 179.3311 -179.5331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3046.7738615511 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 -0.0558173182 0.000000 3.741830 0.000000 2.642789 3.282546 0.000000 2.650488 2.922538 2.198218 0.000000 1.458214 4.820477 3.002077 3.800528 0.000000 1.453069 4.369288 3.798387 2.945470 2.555398 0.000000 4.452602 5.938825 6.890048 6.044174 5.186579 3.661753 0.000000 4.502371 7.603501 6.492940 7.143365 3.558499 4.824454 5.152522 0.000000 5.728604 6.471778 7.043803 7.813520 5.455864 6.415935 5.497169 4.536716 0.000000 1.672842 2.762321 3.102983 3.221111 2.533792 2.533257 4.105405 4.859536 4.614501 0.000000 4.163588 5.236817 6.027580 6.241352 4.315584 4.499358 3.321665 3.991458 2.248024 3.086951 0.000000 3.367884 6.046356 5.798841 5.880955 3.217593 3.344015 2.933799 2.297024 3.992396 3.352959 2.377318 0.000000 4.679051 6.754134 6.431963 7.192484 4.045561 5.256199 4.873452 2.243216 2.295528 4.226718 2.379524 2.377324 0.000000 2.672735 2.360646 3.993959 3.396961 3.835295 2.887758 3.610364 5.862881 5.106779 1.429588 3.312712 3.952383 5.079341 0.000000 3.425222 3.631964 5.259573 4.412036 4.526561 3.112720 2.373536 5.821274 5.143150 2.473100 3.043668 3.621321 5.072236 1.404595 0.000000 3.588816 1.351180 4.064413 3.269599 4.819847 3.856747 4.754844 7.190926 6.048551 2.449536 4.491582 5.343471 6.316682 1.394590 2.401635 0.000000 2.725030 2.975729 3.175815 4.078472 2.968091 3.900048 5.239307 5.064828 3.992977 1.479129 3.216148 4.016699 4.017426 2.505088 3.598122 3.114213 0.000000 1.877151 3.447799 1.352155 1.347783 2.650758 2.666379 6.052494 6.153136 7.212894 2.855452 5.826245 5.242156 6.359873 3.584747 4.644532 3.843350 3.529683 0.000000 4.664803 4.106579 6.276359 5.108221 5.867629 4.165150 2.841099 7.116501 6.129247 3.742184 4.117865 4.856163 6.310960 2.422727 1.397299 2.755593 4.782775 5.631767 0.000000 3.573382 4.911336 5.891149 5.261595 4.331751 3.107682 1.208672 4.731609 4.660417 2.966717 2.413822 2.437160 4.174254 2.551581 1.500337 3.804538 4.042254 5.196435 2.477171 0.000000 4.801743 2.354636 5.322278 4.187933 6.104680 4.773339 5.026746 8.276917 6.891445 3.734575 5.275642 6.254608 7.342693 2.436913 2.804163 1.383757 4.423891 5.008983 2.413125 4.302574 0.000000 5.237125 3.618767 6.307188 5.021600 6.541828 4.889544 4.222157 8.235613 6.923766 4.231807 5.112593 6.040816 7.333549 2.802582 2.422046 2.387931 5.114750 5.790894 1.390095 3.769887 1.393249 0.000000 3.444982 5.266463 5.726817 5.668386 3.695204 3.464390 2.362380 3.459825 3.427723 2.817274 1.326241 1.330924 2.653530 3.067085 2.595162 4.424938 3.478122 5.251907 3.791222 1.521125 5.223462 4.956063 0.000000 3.990637 6.674929 6.095544 6.614729 3.365266 4.327879 4.190908 1.321989 3.475261 3.950363 2.671659 1.334580 1.339966 4.815622 4.704368 6.157140 4.169857 5.773623 5.983516 3.634047 7.183356 7.100445 2.232788 0.000000 4.699265 6.058777 6.373045 6.980195 4.427263 5.260967 4.443173 3.428175 1.330318 3.800385 1.344902 2.663250 1.325464 4.384297 4.326189 5.530370 3.526931 6.342942 5.453542 3.623247 6.442279 6.403410 2.231120 2.239412 0.000000 4.370430 7.869226 6.497843 6.886021 3.508344 4.385525 5.140904 1.446492 5.818770 5.160668 4.858553 2.657529 3.570840 6.107084 6.011150 7.429338 5.678656 5.919790 7.258984 4.910551 8.479674 8.394801 3.980108 2.368430 4.604205 0.000000 6.642400 7.583143 7.765069 8.813698 6.091483 7.447505 6.756812 4.741477 1.441138 5.700587 3.575908 4.867236 2.660079 6.383989 6.515563 7.310568 4.896182 8.062038 7.552796 5.962407 8.230753 8.337328 4.604545 3.998985 2.373573 6.154225 0.000000 2.771683 3.933208 3.225506 4.512308 2.448639 4.084631 5.641652 4.389751 3.896184 2.097873 3.433940 3.836750 3.524830 3.388309 4.356365 4.134004 1.088328 3.656660 5.643627 4.496275 5.467016 6.104406 3.632032 3.692179 3.371662 5.066765 4.539693 0.000000 3.226442 2.421121 2.764816 3.849280 3.578931 4.448254 6.092388 6.062386 4.843503 2.135617 4.222297 5.070454 5.054544 2.899972 4.190211 3.016671 1.089673 3.435410 5.210887 4.898962 4.315214 5.261589 4.511704 5.233930 4.542630 6.617056 5.672217 1.785368 0.000000 3.564865 3.395933 4.243631 4.973844 3.803003 4.544374 5.082350 5.203229 3.159800 2.077733 2.599441 4.031869 3.722314 2.671688 3.500237 3.296008 1.089449 4.553116 4.589181 3.886028 4.423768 4.966885 3.245610 4.137243 2.924992 6.004879 4.190562 1.772676 1.789854 0.000000 2.450135 4.514272 2.015211 2.013901 2.879022 2.984335 6.601588 6.304359 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1.090935 5.275748 6.552823 5.038992 9.256078 8.234441 9.791062 9.770762 6.423755 6.391417 6.271416 1.777976 1.792415 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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0.2539822 0.1604722 0.1383402 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= 1.14D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.39D-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= 704 702 703 704 704 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.54821473801 -1834.54821473767 0.000000000342 -1834.54821474 2 1.828970953079e+03 -1.041014217432e+04 3.699904962273e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12390 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.81% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.97D-14 1.00D-09 XBig12= 2.28D+02 4.87D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.97D-14 1.00D-09 XBig12= 8.36D+01 1.61D+00. 120 vectors produced by pass 2 Test12= 5.97D-14 1.00D-09 XBig12= 8.47D-01 1.06D-01. 120 vectors produced by pass 3 Test12= 5.97D-14 1.00D-09 XBig12= 6.95D-03 7.48D-03. 120 vectors produced by pass 4 Test12= 5.97D-14 1.00D-09 XBig12= 2.37D-05 3.78D-04. 115 vectors produced by pass 5 Test12= 5.97D-14 1.00D-09 XBig12= 4.33D-08 1.25D-05. 66 vectors produced by pass 6 Test12= 5.97D-14 1.00D-09 XBig12= 6.78D-11 7.35D-07. 6 vectors produced by pass 7 Test12= 5.97D-14 1.00D-09 XBig12= 1.04D-13 3.25D-08. 2 vectors produced by pass 8 Test12= 5.97D-14 1.00D-09 XBig12= 1.51D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 789 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.596 -30.728 223.929 -2.697 -0.280 210.685 350.526 -52.794 343.920 5.852 9.377 360.382 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT145612.700S 2022-06-15T04:26:35.000 -89.09419 -24.73674 -24.73575 -24.71771 -19.18540 -19.18014 -19.15185 -19.15062 -19.13791 -14.39043 -14.33066 -14.33021 -14.32664 -10.39280 -10.32249 -10.32167 -10.29114 -10.28764 -10.27670 -10.25784 -10.23650 -10.22529 -10.22439 -10.22048 -10.21309 -10.21129 -10.20494 -8.15630 -6.11911 -6.11855 -6.11726 -1.31025 -1.25834 -1.25128 -1.15584 -1.12308 -1.10985 -1.07435 -1.04735 -1.02099 -0.98408 -0.92285 -0.90977 -0.89347 -0.80411 -0.78724 -0.77649 -0.75864 -0.74537 -0.73446 -0.71710 -0.68542 -0.66331 -0.64453 -0.63498 -0.61265 -0.60398 -0.59835 -0.59230 -0.58791 -0.56770 -0.55026 -0.54319 -0.53092 -0.52498 -0.52179 -0.51603 -0.50162 -0.49869 -0.49208 -0.48752 -0.48331 -0.47927 -0.46936 -0.46599 -0.45814 -0.45278 -0.45169 -0.44437 -0.44284 -0.43815 -0.43222 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.494987 -0.120305 -0.045111 -0.023932 0.049499 0.069805 -0.129668 -0.113330 -0.070053 0.096965 0.091985 0.268417 -0.100784 -0.758431 0.522910 -0.017161 -0.282198 -0.432362 0.304870 -0.101194 -0.181434 -0.499248 -1.251582 0.060322 0.234702 -0.201338 -0.192204 0.207664 0.204317 0.203027 0.247583 0.155060 0.147046 0.144871 0.190216 0.161038 0.167430 0.167201 0.163937 0.166481 -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 0.494987 -0.120305 -0.045111 -0.023932 0.049499 0.069805 -0.129668 -0.113330 -0.070053 0.096965 0.091985 0.268417 -0.100784 -0.758431 0.522910 -0.017161 0.332811 -0.184779 0.459931 -0.101194 -0.034388 -0.354376 -1.251582 0.060322 0.234702 0.317346 0.305415 0.00000 5.15366035e-01 1.97775267e-02 1.18257612e+00 2.47595826e+02 -3.07283415e+01 2.23928671e+02 -2.69683827e+00 -2.80097201e-01 2.10684782e+02 -0.9716 -0.0013 -0.0009 -0.0002 3.9425 5.0691 25.1264 36.2594 45.4042 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 25.1237 36.2565 45.4010 50.5474 56.8554 63.0211 88.3643 104.4330 105.8904 118.4468 133.5319 136.0377 160.6222 176.2298 178.4580 189.3657 198.4420 199.9993 210.7990 229.8587 232.9653 242.6122 256.5472 278.0697 298.6474 305.4492 326.0443 340.2104 348.5103 364.4343 401.5542 420.6045 444.9668 473.9014 508.1326 516.5608 527.8081 541.3960 559.0925 574.9617 586.8485 596.2577 607.9675 662.3380 699.2345 737.9748 762.6600 767.1843 781.0202 789.5492 820.6183 837.1710 856.7914 883.6969 930.6048 937.8735 954.9712 1000.1683 1001.4048 1032.7420 1055.6161 1090.8583 1097.0193 1107.1672 1110.2742 1126.2423 1128.7354 1152.3250 1174.8043 1179.0252 1191.2791 1204.1004 1210.7008 1223.0580 1258.9446 1262.6036 1273.1917 1289.6676 1302.8912 1328.2976 1330.4974 1341.4573 1392.2590 1415.0334 1438.2835 1459.9754 1485.8498 1487.7123 1491.7955 1492.7878 1495.2038 1496.4905 1501.0455 1502.0271 1514.4414 1539.1213 1578.4444 1599.0128 1616.8475 1639.6385 1768.9454 3046.3284 3054.6557 3057.6170 3091.6690 3121.3784 3135.9952 3138.5466 3152.5552 3153.8818 3158.5031 3183.0751 3201.2033 3206.5639 6.8323 7.0423 9.5704 6.8085 9.8665 7.6795 8.5071 11.9736 4.2800 3.7412 6.1824 4.9467 2.7294 1.3131 1.5102 2.7764 2.7079 2.0999 4.8645 4.4112 4.2204 4.6891 4.3141 4.8097 6.3480 15.2403 5.3119 5.8746 9.9615 6.2824 9.2087 9.3817 8.7142 6.0548 6.3970 6.5965 11.4750 7.0873 5.9584 7.5886 5.1888 10.5769 7.3449 7.0416 5.4657 7.5180 3.8286 8.8513 3.1953 3.4659 7.7527 4.1621 8.7617 4.0875 1.7436 4.0088 7.5573 12.8365 1.3405 7.7310 5.7047 6.0590 3.5455 6.0756 2.7776 4.1888 5.8896 1.3229 1.2720 1.2701 1.3156 1.6859 1.7219 1.8136 6.6287 2.8756 3.2291 2.8530 1.4330 13.1535 8.3448 1.1923 3.4365 6.4852 1.7749 1.1979 1.0438 1.0536 2.5787 1.2601 1.2016 1.6010 1.2919 1.3140 1.0652 2.8123 9.6244 9.2927 6.9536 7.0174 13.0362 1.0295 1.0285 1.0308 1.0884 1.1073 1.1072 1.1076 1.1047 1.1068 1.1081 1.0882 1.0919 1.0965 0.0025 0.0055 0.0116 0.0102 0.0188 0.0180 0.0391 0.0769 0.0283 0.0309 0.0649 0.0539 0.0415 0.0240 0.0283 0.0587 0.0628 0.0495 0.1274 0.1373 0.1350 0.1626 0.1673 0.2191 0.3336 0.8378 0.3327 0.4006 0.7129 0.4916 0.8749 0.9779 1.0166 0.8012 0.9731 1.0371 1.8835 1.2240 1.0973 1.4781 1.0528 2.2155 1.5996 1.8200 1.5745 2.4123 1.3120 3.0694 1.1484 1.2730 3.0760 1.7187 3.7895 1.8807 0.8897 2.0776 4.0607 7.5656 0.7920 4.8581 3.7454 4.2480 2.5140 4.3880 2.0173 3.1304 4.4210 1.0350 1.0344 1.0402 1.1000 1.4401 1.4871 1.5984 6.1900 2.7010 3.0841 2.7958 1.4332 13.6736 8.7035 1.2641 3.9247 7.6508 2.1633 1.5044 1.3577 1.3740 3.3812 1.6544 1.5827 2.1124 1.7150 1.7466 1.4394 3.9252 14.1281 13.9990 10.7102 11.1153 24.0342 5.6290 5.6543 5.6778 6.1294 6.3564 6.4155 6.4285 6.4688 6.4863 6.5130 6.4961 6.5928 6.6427 0.3248 0.3969 0.0070 1.3423 1.5061 2.2920 1.4843 0.1680 2.9269 3.5315 1.6880 6.7052 2.7220 1.2364 0.4180 3.0509 2.2330 2.6866 3.5903 2.8107 2.5371 1.2591 6.8045 0.1575 1.9428 2.6948 5.8923 0.4249 4.9561 2.5936 3.0233 6.9262 26.6850 7.5767 79.6133 9.5832 51.0862 8.3988 13.4764 2.3290 0.6399 47.1931 2.7039 5.6909 7.4201 22.2273 3.6507 3.9482 9.3590 45.0983 111.0135 27.4392 4.7365 78.4531 1.0173 13.6025 30.8994 10.1535 0.6324 99.2298 29.5950 128.4953 49.5542 160.9649 4.6656 108.6396 20.6530 0.3375 0.6224 0.5667 4.6319 19.2647 2.5661 52.7226 137.0893 19.3808 112.5650 90.8183 42.8618 203.7535 2.9827 0.7799 586.8158 28.9973 153.5746 8.4654 8.5728 18.9569 84.0122 67.3236 9.9999 9.0791 72.2075 12.0841 43.3628 204.1605 453.8793 587.7258 19.8845 12.7202 181.9217 34.3547 35.4231 17.2706 6.3418 15.7909 5.1208 7.3370 1.2512 15.9101 14.5417 3.9015 0.1936 3.6340 -0.05 -0.04 0.05 0.07 -0.01 -0.09 -0.15 -0.03 0.12 -0.07 0.11 0.12 -0.10 -0.11 0.05 -0.00 0.01 0.05 -0.04 -0.12 0.01 0.05 0.02 -0.11 0.04 0.16 0.08 0.01 -0.07 0.01 -0.00 0.03 0.03 0.02 -0.04 -0.05 0.04 0.09 -0.01 0.02 -0.04 -0.04 0.00 -0.04 -0.03 0.05 -0.01 -0.09 0.04 -0.12 0.02 -0.12 0.02 0.12 0.02 -0.01 -0.07 -0.02 -0.07 -0.00 0.07 0.02 -0.13 0.05 0.02 -0.12 -0.00 -0.03 -0.01 0.04 0.02 -0.06 0.02 0.09 0.03 0.05 -0.05 -0.15 0.08 0.24 0.09 0.04 -0.13 0.06 0.05 -0.14 0.01 0.05 -0.13 -0.01 -0.17 0.04 0.16 0.01 -0.02 -0.06 0.09 0.04 -0.16 0.06 0.04 -0.15 0.06 -0.06 -0.18 0.07 -0.04 -0.19 0.03 -0.09 -0.12 0.13 0.26 0.03 0.08 0.30 0.14 0.05 0.24 0.13 0.02 0.00 -0.04 -0.10 -0.13 0.09 -0.13 0.12 -0.01 -0.01 -0.07 0.17 -0.01 -0.00 -0.10 0.07 -0.01 -0.03 0.06 0.16 -0.11 -0.07 -0.04 0.01 0.20 0.03 0.05 -0.01 0.01 -0.03 0.07 0.02 -0.05 -0.04 0.01 -0.05 0.06 -0.01 0.03 -0.03 -0.01 -0.01 -0.01 0.02 -0.04 -0.08 -0.08 0.05 -0.03 0.04 -0.04 -0.01 0.00 0.01 -0.03 0.00 -0.03 0.02 0.08 -0.08 -0.10 -0.11 0.08 -0.08 -0.07 0.03 0.01 0.03 -0.07 -0.02 -0.01 -0.00 0.10 0.01 0.01 -0.14 -0.04 -0.02 0.26 0.04 0.15 -0.07 0.01 -0.08 -0.06 0.11 -0.03 0.01 0.03 -0.01 0.07 -0.03 -0.08 -0.01 0.03 -0.06 -0.14 -0.17 0.12 -0.09 -0.09 0.05 -0.14 -0.01 -0.07 -0.16 -0.05 0.00 -0.17 -0.05 -0.02 0.30 0.06 0.11 0.34 0.07 0.17 0.21 0.02 0.23 0.06 -0.01 -0.09 0.08 0.00 -0.10 -0.25 0.26 -0.02 0.01 0.12 0.23 -0.01 -0.05 -0.19 0.18 -0.03 -0.06 -0.07 -0.08 0.04 0.11 0.08 0.14 -0.10 -0.09 -0.04 0.06 0.01 -0.06 -0.03 -0.04 0.03 0.03 0.01 0.07 0.01 0.01 0.06 0.03 -0.02 -0.04 -0.02 -0.06 0.00 0.04 -0.03 -0.06 0.06 0.04 -0.06 -0.06 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triafamone CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3046.7738615511 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 -0.0558173182 0.000000 3.741830 0.000000 2.642789 3.282546 0.000000 2.650488 2.922538 2.198218 0.000000 1.458214 4.820477 3.002077 3.800528 0.000000 1.453069 4.369288 3.798387 2.945470 2.555398 0.000000 4.452602 5.938825 6.890048 6.044174 5.186579 3.661753 0.000000 4.502371 7.603501 6.492940 7.143365 3.558499 4.824454 5.152522 0.000000 5.728604 6.471778 7.043803 7.813520 5.455864 6.415935 5.497169 4.536716 0.000000 1.672842 2.762321 3.102983 3.221111 2.533792 2.533257 4.105405 4.859536 4.614501 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0.2539822 0.1604722 0.1383402 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= 1.14D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.39D-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 Closed 1 1 1 -1834.54821473779 -1834.54821474 1 1.828970953125e+03 -1.041014217604e+04 3.699904963946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 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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1.18083 1.18647 1.18950 1.19771 1.20055 1.21450 1.22593 1.23270 1.23834 1.24201 1.25259 1.25618 1.27247 1.28228 1.28985 1.29747 1.31252 1.31293 1.32701 1.33774 1.34179 1.34914 1.35530 1.36354 1.37578 1.37842 1.38403 1.39487 1.39777 1.40402 1.40857 1.42170 1.43472 1.43768 1.44295 1.45261 1.46067 1.47136 1.48519 1.49331 1.49655 1.50453 1.51598 1.51923 1.52969 1.53713 1.54208 1.54629 1.54916 1.55101 1.56216 1.56904 1.57436 1.58075 1.58832 1.59634 1.61123 1.61575 1.61898 1.62691 1.63745 1.64779 1.65731 1.67223 1.67638 1.68401 1.69223 1.69957 1.70874 1.71427 1.72786 1.72825 1.73352 1.73744 1.73928 1.75024 1.75860 1.77491 1.78303 1.78898 1.79944 1.81864 1.82372 1.83063 1.83656 1.84687 1.85288 1.86714 1.87538 1.88784 1.89365 1.90237 1.91014 1.91225 1.92772 1.94449 1.95080 1.97076 1.97516 1.98326 1.99636 2.00264 2.01878 2.02922 2.03153 2.04158 2.05228 2.06497 2.08731 2.09164 2.09918 2.10661 2.11865 2.12197 2.13283 2.14261 2.16567 2.17725 2.18329 2.19589 2.21250 2.21761 2.22997 2.23612 2.26697 2.28948 2.31326 2.34484 2.37634 2.39264 2.40054 2.40781 2.41849 2.42311 2.43389 2.44927 2.46758 2.48799 2.49376 2.51234 2.51495 2.52225 2.53341 2.53835 2.54490 2.56326 2.57438 2.59977 2.60534 2.61249 2.63231 2.65437 2.67338 2.67731 2.69216 2.69502 2.70419 2.70991 2.71879 2.72447 2.73427 2.73741 2.74338 2.74908 2.76444 2.76800 2.77288 2.78247 2.79788 2.80494 2.80958 2.81385 2.82263 2.83087 2.83941 2.84638 2.85068 2.85802 2.86356 2.86987 2.87950 2.88207 2.90755 2.91870 2.91942 2.95491 2.95592 2.98306 3.00469 3.00800 3.02572 3.04846 3.05666 3.06539 3.07122 3.08493 3.08915 3.11950 3.12742 3.14405 3.15129 3.16690 3.18319 3.20439 3.23504 3.24516 3.24906 3.27970 3.28990 3.34708 3.35918 3.37221 3.38566 3.40718 3.44569 3.44968 3.49770 3.52885 3.54320 3.58814 3.58996 3.60813 3.64665 3.65875 3.67271 3.71051 3.74528 3.75324 3.76096 3.76493 3.78441 3.78631 3.79138 3.80305 3.80433 3.80689 3.81339 3.82599 3.83714 3.86503 3.96212 3.96560 3.97409 3.98888 3.99580 4.00314 4.01678 4.02165 4.04110 4.05673 4.07266 4.09884 4.10272 4.11579 4.12474 4.14157 4.19768 4.31174 4.43897 4.44510 4.51362 4.52727 4.65935 4.83044 4.83691 4.89250 4.90961 4.94691 4.96772 5.02031 5.03449 5.08406 5.10931 5.12370 5.14645 5.18374 5.19425 5.23864 5.26254 5.33987 5.39481 5.42536 5.74729 5.77560 5.86078 6.29690 6.34430 6.35503 6.37026 6.39724 6.50016 6.52157 6.72500 6.77976 8.25132 17.40426 17.45374 17.57200 23.57167 23.61509 23.82351 23.83223 23.87950 23.90466 23.90970 23.92479 23.94011 23.96361 23.98129 24.03271 24.06025 24.15937 35.53719 35.57726 35.69352 35.70659 49.89487 49.92542 49.93755 49.98344 50.00624 66.74543 66.78265 66.81102 189.38463 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 0.494987 -0.120305 -0.045111 -0.023932 0.049499 0.069805 -0.129668 -0.113330 -0.070053 0.096965 0.091985 0.268417 -0.100784 -0.758431 0.522910 -0.017161 -0.282198 -0.432362 0.304870 -0.101194 -0.181434 -0.499248 -1.251582 0.060322 0.234702 -0.201338 -0.192204 0.207664 0.204317 0.203027 0.247583 0.155060 0.147046 0.144871 0.190216 0.161038 0.167430 0.167201 0.163937 0.166481 -0.00000 1.3099 0.0503 3.0058 3.2792 -147.4416 -150.5622 -164.5462 -5.1064 -5.1393 -6.1358 6.7417 3.6212 -10.3629 -5.1064 -5.1393 -6.1358 21.0595 75.7697 72.0438 55.8097 -34.7940 17.8481 -32.6456 20.4965 -21.9948 29.8221 -5580.4264 -2944.8899 -1975.7642 54.8340 -66.7424 30.3741 1.5983 -36.2921 -78.7161 -1264.4359 -1165.5771 -834.0370 -99.3255 0.7962 -0.9319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-06-15T00:00:00.000 0 Wavefunction triafamone CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5482147 RMSD=4.252e-09 Dipole=0.1878681,0.9165427,0.8883326 Quadrupole=6.6862626,-8.4716553,1.7853927,-0.9754234,1.7761098,-5.6348817 PG=C01 [X(C14H13F3N4O5S1)] 0 0.6136168776 1.2229224321 -1.2633185184 0 2.6675670487 1.6770259339 1.8312526413 0 1.2989189587 3.6326826873 -0.4220383423 0 2.9946100779 2.3554649693 -0.9925734855 0 -0.7040605607 1.7402322 -1.6133266009 0 1.2869889903 0.1965197899 -2.0407994596 0 0.6448856449 -3.2118433149 -0.8664051679 0 -3.4990638691 -0.4082968974 -2.0977818648 0 -3.195725346 -1.0052026501 2.3892527902 0 0.5583677715 0.7145772051 0.3294572046 0 -1.4153128892 -1.5239800724 1.1185782102 0 -1.577582519 -1.3346104066 -1.2456236682 0 -3.4167274622 -0.7072223668 0.1239023069 0 1.5857847867 -0.155726799 0.8097772601 0 1.5712645268 -1.5324835816 0.531895571 0 2.6409334128 0.3521813331 1.5671229735 0 -0.2544220346 1.4693575334 1.3079776991 0 1.7401223849 2.7234005542 -1.3202973113 0 2.6184774556 -2.340537327 0.9822708142 0 0.4662565611 -2.1963477677 -0.2357322609 0 3.6644532159 -0.4450997558 2.0483025754 0 3.6513018138 -1.8043368173 1.7426170168 0 -0.9400842506 -1.6293593999 -0.1151022041 0 -2.8003339951 -0.8333948757 -1.0591656563 0 -2.684855565 -1.0823721055 1.1633642427 0 -2.8437750033 -0.4005824713 -3.3873077369 0 -4.5520572098 -0.5369918065 2.5235000286 0 -1.1212306303 1.8820411299 0.7953438694 0 0.3205185043 2.2686425632 1.7748534998 0 -0.5931529456 0.7559035686 2.0584071823 0 1.7090679001 3.1365034669 -2.331661546 0 2.5953999409 -3.3941501269 0.7350355235 0 4.4559993702 0.008364522 2.6313927201 0 4.4500298751 -2.442083969 2.1014409622 0 -1.9631236036 0.2403437045 -3.3493031813 0 -3.5885792508 0.0002751437 -4.0712148047 0 -2.5545760991 -1.4112737866 -3.6762653852 0 -4.6492575256 0.4782244275 2.1357007656 0 -4.7512751527 -0.5629608541 3.5926405388 0 -5.2397849299 -1.1922118767 1.9869782462 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=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:.6136,1.2229,-1.2633;2.6676,1.677,1.8313;1.2989,3.6327,-.422;2.9946,2.3555,-.9926;-.7041,1.7402,-1.6133;1.287,.1965,-2.0408;.6449,-3.2118,-.8664;-3.4991,-.4083,-2.0978;-3.1957,-1.0052,2.3893;.5584,.7146,.3295;-1.4153,-1.524,1.1186;-1.5776,-1.3346,-1.2456;-3.4167,-.7072,.1239;1.5858,-.1557,.8098;1.5713,-1.5325,.5319;2.6409,.3522,1.5671;-.2544,1.4694,1.308;1.7401,2.7234,-1.3203;2.6185,-2.3405,.9823;.4663,-2.1963,-.2357;3.6645,-.4451,2.0483;3.6513,-1.8043,1.7426;-.9401,-1.6294,-.1151;-2.8003,-.8334,-1.0592;-2.6849,-1.0824,1.1634;-2.8438,-.4006,-3.3873;-4.5521,-.537,2.5235;-1.1212,1.882,.7953;.3205,2.2686,1.7749;-.5932,.7559,2.0584;1.7091,3.1365,-2.3317;2.5954,-3.3941,.735;4.456,.0084,2.6314;4.45,-2.4421,2.1014;-1.9631,.2403,-3.3493;-3.5886,.0003,-4.0712;-2.5546,-1.4113,-3.6763;-4.6493,.4782,2.1357;-4.7513,-.563,3.5926;-5.2398,-1.1922,1.987; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triafamone CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3046.7738615511 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 -0.0558173182 0.000000 3.741830 0.000000 2.642789 3.282546 0.000000 2.650488 2.922538 2.198218 0.000000 1.458214 4.820477 3.002077 3.800528 0.000000 1.453069 4.369288 3.798387 2.945470 2.555398 0.000000 4.452602 5.938825 6.890048 6.044174 5.186579 3.661753 0.000000 4.502371 7.603501 6.492940 7.143365 3.558499 4.824454 5.152522 0.000000 5.728604 6.471778 7.043803 7.813520 5.455864 6.415935 5.497169 4.536716 0.000000 1.672842 2.762321 3.102983 3.221111 2.533792 2.533257 4.105405 4.859536 4.614501 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0.2539822 0.1604722 0.1383402 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= 1.14D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.39D-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 Closed 1 1 1 -1834.54821473779 -1834.54821474 1 1.828970953125e+03 -1.041014217604e+04 3.699904963946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 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 3.5783 346.49 0.0031 0.000 99 105 0.16700 100 105 0.10388 104 105 0.65394 -1834.41671363 2 Singlet-A 4.3309 286.28 0.0315 0.000 102 105 0.12076 103 105 0.66779 3 Singlet-A 4.4871 276.31 0.0267 0.000 100 105 -0.40798 100 106 0.14626 101 105 0.21364 102 105 0.46091 103 105 -0.14106 4 Singlet-A 4.6373 267.36 0.0125 0.000 99 105 -0.32012 101 105 0.44704 102 105 -0.28964 104 106 -0.27366 5 Singlet-A 4.6922 264.23 0.0079 0.000 98 105 -0.12310 99 105 0.36136 100 105 -0.18620 101 105 0.30823 102 105 -0.28748 104 106 0.30535 104 107 -0.10133 6 Singlet-A 4.8051 258.03 0.0720 0.000 97 105 -0.22134 98 105 0.10600 99 105 0.22771 100 105 0.40668 101 105 0.29762 102 105 0.19756 103 106 0.11538 104 105 -0.19182 104 106 -0.12024 7 Singlet-A 4.8765 254.25 0.0054 0.000 98 105 0.13909 99 105 -0.33111 100 105 0.14623 101 105 0.17170 102 105 0.14220 104 106 0.52070 8 Singlet-A 5.0943 243.38 0.0080 0.000 97 105 -0.28136 98 105 0.46589 100 105 -0.13329 102 105 -0.11915 102 106 0.14334 103 106 -0.21335 104 107 -0.23867 9 Singlet-A 5.1932 238.74 0.0340 0.000 98 105 0.14388 100 105 -0.21848 100 106 -0.19416 101 106 0.16985 102 106 0.24411 102 107 -0.12626 103 106 0.47834 103 107 -0.11711 10 Singlet-A 5.2494 236.19 0.0104 0.000 97 105 0.26274 98 105 0.42661 99 105 0.16211 100 106 0.17137 101 106 -0.11554 102 106 -0.24631 103 107 -0.12609 104 107 0.25263 PT50167.800S 2022-06-15T05:02:07.000 -89.09419 -24.73674 -24.73575 -24.71771 -19.18540 -19.18014 -19.15185 -19.15062 -19.13791 -14.39043 -14.33066 -14.33021 -14.32664 -10.39280 -10.32249 -10.32167 -10.29114 -10.28764 -10.27670 -10.25784 -10.23650 -10.22529 -10.22439 -10.22048 -10.21309 -10.21129 -10.20494 -8.15630 -6.11911 -6.11855 -6.11726 -1.31025 -1.25834 -1.25128 -1.15584 -1.12308 -1.10985 -1.07435 -1.04735 -1.02099 -0.98408 -0.92285 -0.90977 -0.89347 -0.80411 -0.78724 -0.77649 -0.75864 -0.74537 -0.73446 -0.71710 -0.68542 -0.66331 -0.64453 -0.63498 -0.61265 -0.60398 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1.73352 1.73744 1.73928 1.75024 1.75860 1.77491 1.78303 1.78898 1.79944 1.81864 1.82372 1.83063 1.83656 1.84687 1.85288 1.86714 1.87538 1.88784 1.89365 1.90237 1.91014 1.91225 1.92772 1.94449 1.95080 1.97076 1.97516 1.98326 1.99636 2.00264 2.01878 2.02922 2.03153 2.04158 2.05228 2.06497 2.08731 2.09164 2.09918 2.10661 2.11865 2.12197 2.13283 2.14261 2.16567 2.17725 2.18329 2.19589 2.21250 2.21761 2.22997 2.23612 2.26697 2.28948 2.31326 2.34484 2.37634 2.39264 2.40054 2.40781 2.41849 2.42311 2.43389 2.44927 2.46758 2.48799 2.49376 2.51234 2.51495 2.52225 2.53341 2.53835 2.54490 2.56326 2.57438 2.59977 2.60534 2.61249 2.63231 2.65437 2.67338 2.67731 2.69216 2.69502 2.70419 2.70991 2.71879 2.72447 2.73427 2.73741 2.74338 2.74908 2.76444 2.76800 2.77288 2.78247 2.79788 2.80494 2.80958 2.81385 2.82263 2.83087 2.83941 2.84638 2.85068 2.85802 2.86356 2.86987 2.87950 2.88207 2.90755 2.91870 2.91942 2.95491 2.95592 2.98306 3.00469 3.00800 3.02572 3.04846 3.05666 3.06539 3.07122 3.08493 3.08915 3.11950 3.12742 3.14405 3.15129 3.16690 3.18319 3.20439 3.23504 3.24516 3.24906 3.27970 3.28990 3.34708 3.35918 3.37221 3.38566 3.40718 3.44569 3.44968 3.49770 3.52885 3.54320 3.58814 3.58996 3.60813 3.64665 3.65875 3.67271 3.71051 3.74528 3.75324 3.76096 3.76493 3.78441 3.78631 3.79138 3.80305 3.80433 3.80689 3.81339 3.82599 3.83714 3.86503 3.96212 3.96560 3.97409 3.98888 3.99580 4.00314 4.01678 4.02165 4.04110 4.05673 4.07266 4.09884 4.10272 4.11579 4.12474 4.14157 4.19768 4.31174 4.43897 4.44510 4.51362 4.52727 4.65935 4.83044 4.83691 4.89250 4.90961 4.94691 4.96772 5.02031 5.03449 5.08406 5.10931 5.12370 5.14645 5.18374 5.19425 5.23864 5.26254 5.33987 5.39481 5.42536 5.74729 5.77560 5.86078 6.29690 6.34430 6.35503 6.37026 6.39724 6.50016 6.52157 6.72500 6.77976 8.25132 17.40426 17.45374 17.57200 23.57167 23.61509 23.82351 23.83223 23.87950 23.90466 23.90970 23.92479 23.94011 23.96361 23.98129 24.03271 24.06025 24.15937 35.53719 35.57726 35.69352 35.70659 49.89487 49.92542 49.93755 49.98344 50.00624 66.74543 66.78265 66.81102 189.38463 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 0.494987 -0.120305 -0.045111 -0.023932 0.049499 0.069805 -0.129668 -0.113330 -0.070053 0.096965 0.091985 0.268417 -0.100784 -0.758431 0.522910 -0.017161 -0.282198 -0.432362 0.304870 -0.101194 -0.181434 -0.499248 -1.251582 0.060322 0.234702 -0.201338 -0.192204 0.207664 0.204317 0.203027 0.247583 0.155060 0.147046 0.144871 0.190216 0.161038 0.167430 0.167201 0.163937 0.166481 0.00000 1.3099 0.0503 3.0058 3.2792 -147.4416 -150.5622 -164.5462 -5.1064 -5.1393 -6.1358 6.7417 3.6212 -10.3629 -5.1064 -5.1393 -6.1358 21.0595 75.7697 72.0438 55.8097 -34.7940 17.8481 -32.6456 20.4965 -21.9948 29.8221 -5580.4264 -2944.8899 -1975.7642 54.8340 -66.7424 30.3741 1.5983 -36.2921 -78.7161 -1264.4359 -1165.5771 -834.0370 -99.3255 0.7962 -0.9319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-06-15T00:00:00.000 0 Electronic spectrum triafamone CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5482147 RMSD=3.712e-09 PG=C01 [X(C14H13F3N4O5S1)] 0 0.6136168776 1.2229224321 -1.2633185184 0 2.6675670487 1.6770259339 1.8312526413 0 1.2989189587 3.6326826873 -0.4220383423 0 2.9946100779 2.3554649693 -0.9925734855 0 -0.7040605607 1.7402322 -1.6133266009 0 1.2869889903 0.1965197899 -2.0407994596 0 0.6448856449 -3.2118433149 -0.8664051679 0 -3.4990638691 -0.4082968974 -2.0977818648 0 -3.195725346 -1.0052026501 2.3892527902 0 0.5583677715 0.7145772051 0.3294572046 0 -1.4153128892 -1.5239800724 1.1185782102 0 -1.577582519 -1.3346104066 -1.2456236682 0 -3.4167274622 -0.7072223668 0.1239023069 0 1.5857847867 -0.155726799 0.8097772601 0 1.5712645268 -1.5324835816 0.531895571 0 2.6409334128 0.3521813331 1.5671229735 0 -0.2544220346 1.4693575334 1.3079776991 0 1.7401223849 2.7234005542 -1.3202973113 0 2.6184774556 -2.340537327 0.9822708142 0 0.4662565611 -2.1963477677 -0.2357322609 0 3.6644532159 -0.4450997558 2.0483025754 0 3.6513018138 -1.8043368173 1.7426170168 0 -0.9400842506 -1.6293593999 -0.1151022041 0 -2.8003339951 -0.8333948757 -1.0591656563 0 -2.684855565 -1.0823721055 1.1633642427 0 -2.8437750033 -0.4005824713 -3.3873077369 0 -4.5520572098 -0.5369918065 2.5235000286 0 -1.1212306303 1.8820411299 0.7953438694 0 0.3205185043 2.2686425632 1.7748534998 0 -0.5931529456 0.7559035686 2.0584071823 0 1.7090679001 3.1365034669 -2.331661546 0 2.5953999409 -3.3941501269 0.7350355235 0 4.4559993702 0.008364522 2.6313927201 0 4.4500298751 -2.442083969 2.1014409622 0 -1.9631236036 0.2403437045 -3.3493031813 0 -3.5885792508 0.0002751437 -4.0712148047 0 -2.5545760991 -1.4112737866 -3.6762653852 0 -4.6492575256 0.4782244275 2.1357007656 0 -4.7512751527 -0.5629608541 3.5926405388 0 -5.2397849299 -1.1922118767 1.9869782462 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=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:.6136,1.2229,-1.2633;2.6676,1.677,1.8313;1.2989,3.6327,-.422;2.9946,2.3555,-.9926;-.7041,1.7402,-1.6133;1.287,.1965,-2.0408;.6449,-3.2118,-.8664;-3.4991,-.4083,-2.0978;-3.1957,-1.0052,2.3893;.5584,.7146,.3295;-1.4153,-1.524,1.1186;-1.5776,-1.3346,-1.2456;-3.4167,-.7072,.1239;1.5858,-.1557,.8098;1.5713,-1.5325,.5319;2.6409,.3522,1.5671;-.2544,1.4694,1.308;1.7401,2.7234,-1.3203;2.6185,-2.3405,.9823;.4663,-2.1963,-.2357;3.6645,-.4451,2.0483;3.6513,-1.8043,1.7426;-.9401,-1.6294,-.1151;-2.8003,-.8334,-1.0592;-2.6849,-1.0824,1.1634;-2.8438,-.4006,-3.3873;-4.5521,-.537,2.5235;-1.1212,1.882,.7953;.3205,2.2686,1.7749;-.5932,.7559,2.0584;1.7091,3.1365,-2.3317;2.5954,-3.3941,.735;4.456,.0084,2.6314;4.45,-2.4421,2.1014;-1.9631,.2403,-3.3493;-3.5886,.0003,-4.0712;-2.5546,-1.4113,-3.6763;-4.6493,.4782,2.1357;-4.7513,-.563,3.5926;-5.2398,-1.1922,1.987; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triafamone CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1340 A 1178 A 1178 1723 1340 104 104 3046.7738615511 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 -0.0558173182 0.000000 3.741830 0.000000 2.642789 3.282546 0.000000 2.650488 2.922538 2.198218 0.000000 1.458214 4.820477 3.002077 3.800528 0.000000 1.453069 4.369288 3.798387 2.945470 2.555398 0.000000 4.452602 5.938825 6.890048 6.044174 5.186579 3.661753 0.000000 4.502371 7.603501 6.492940 7.143365 3.558499 4.824454 5.152522 0.000000 5.728604 6.471778 7.043803 7.813520 5.455864 6.415935 5.497169 4.536716 0.000000 1.672842 2.762321 3.102983 3.221111 2.533792 2.533257 4.105405 4.859536 4.614501 0.000000 4.163588 5.236817 6.027580 6.241352 4.315584 4.499358 3.321665 3.991458 2.248024 3.086951 0.000000 3.367884 6.046356 5.798841 5.880955 3.217593 3.344015 2.933799 2.297024 3.992396 3.352959 2.377318 0.000000 4.679051 6.754134 6.431963 7.192484 4.045561 5.256199 4.873452 2.243216 2.295528 4.226718 2.379524 2.377324 0.000000 2.672735 2.360646 3.993959 3.396961 3.835295 2.887758 3.610364 5.862881 5.106779 1.429588 3.312712 3.952383 5.079341 0.000000 3.425222 3.631964 5.259573 4.412036 4.526561 3.112720 2.373536 5.821274 5.143150 2.473100 3.043668 3.621321 5.072236 1.404595 0.000000 3.588816 1.351180 4.064413 3.269599 4.819847 3.856747 4.754844 7.190926 6.048551 2.449536 4.491582 5.343471 6.316682 1.394590 2.401635 0.000000 2.725030 2.975729 3.175815 4.078472 2.968091 3.900048 5.239307 5.064828 3.992977 1.479129 3.216148 4.016699 4.017426 2.505088 3.598122 3.114213 0.000000 1.877151 3.447799 1.352155 1.347783 2.650758 2.666379 6.052494 6.153136 7.212894 2.855452 5.826245 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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:.811,1.6541,-.2559;3.1925,-.4269,1.7439;2.2085,2.7046,1.726;3.4261,1.9495,.0589;-.3405,2.4454,.1614;1.1,1.3611,-1.6495;-.3409,-1.7914,-2.8303;-3.6512,1.6276,-.8553;-3.1026,-1.9181,1.9211;.7684,.2061,.5806;-1.6613,-1.6627,.215;-1.9871,.1164,-1.3278;-3.4454,-.121,.5346;1.5574,-.8869,.1045;1.1388,-1.6781,-.9779;2.7779,-1.1888,.7079;.2903,.1863,1.9802;2.2961,2.6101,.38;1.9611,-2.7087,-1.4406;-.1733,-1.4737,-1.6762;3.5834,-2.2296,.2804;3.1684,-2.9894,-.8112;-1.3517,-.9574,-.8646;-3.0017,.5152,-.558;-2.7504,-1.2029,.8561;-3.1435,2.4273,-1.9485;-4.2591,-1.4887,2.6662;-.4739,.9523,2.0975;1.1041,.358,2.6842;-.1593,-.7915,2.1494;2.2847,3.6032,-.0761;1.6261,-3.2888,-2.2909;4.5204,-2.4146,.7904;3.7911,-3.8013,-1.1669;-2.121,2.7378,-1.7341;-3.8103,3.2854,-1.9936;-3.1718,1.8634,-2.8812;-4.1095,-.4839,3.0643;-4.3562,-2.2131,3.472;-5.1478,-1.4941,2.0334; 0.2539822 0.1604722 0.1383402 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= 1.12D-06 NBF= 1178 NBsUse= 1174 1.00D-06 EigRej= 7.21D-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= 1326 1325 1326 1326 1326 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.55184426093 -1834.69715865826 -0.145314397330 -1834.69231618905 0.004842469212 -1834.70031953068 -0.008003341638 -1834.70048357000 -0.000164039313 -1834.70051751512 -0.000033945118 -1834.70052439592 -0.000006880808 -1834.70052508109 -0.000000685164 -1834.70052515933 -0.000000078237 -1834.70052516828 -0.000000008954 -1834.70052516880 -0.000000000523 -1834.70052516894 -0.000000000136 -1834.70052516832 0.000000000614 -1834.70052517 13 1.828351176723e+03 -1.041067476803e+04 3.700905021903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243097581 LenY= 4241300641 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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0.86095 0.86477 0.86790 0.87253 0.87719 0.87787 0.88269 0.88555 0.89161 0.89529 0.90223 0.90490 0.90810 0.91246 0.91381 0.92458 0.92870 0.93390 0.94045 0.94448 0.95269 0.96388 0.96989 0.97368 0.97550 0.97794 0.98191 0.99048 1.00071 1.00480 1.00519 1.00978 1.01236 1.02473 1.02528 1.03174 1.03406 1.03805 1.04617 1.04743 1.05299 1.06183 1.06804 1.07023 1.07413 1.08206 1.08289 1.08917 1.09200 1.09867 1.10187 1.10458 1.11214 1.11275 1.11607 1.11956 1.12364 1.12777 1.12979 1.13118 1.13715 1.14546 1.15320 1.15861 1.16101 1.16601 1.16819 1.17331 1.17836 1.17921 1.18491 1.18551 1.19306 1.19401 1.19764 1.19960 1.20240 1.20506 1.21337 1.21944 1.22515 1.22753 1.23638 1.24006 1.24453 1.24598 1.25090 1.25438 1.25708 1.26005 1.26271 1.26566 1.26859 1.28111 1.28231 1.28972 1.29130 1.29586 1.29886 1.30733 1.30874 1.31371 1.31756 1.31789 1.32505 1.33665 1.33799 1.34266 1.34632 1.35019 1.35268 1.35944 1.36302 1.36396 1.37133 1.37431 1.37801 1.38256 1.38712 1.38979 1.39137 1.39903 1.40224 1.40354 1.41046 1.41523 1.42334 1.42416 1.43438 1.43941 1.44836 1.45080 1.45416 1.45649 1.45986 1.46643 1.47228 1.47815 1.48013 1.48420 1.49267 1.49563 1.49899 1.50812 1.51146 1.52029 1.52872 1.53633 1.54023 1.55408 1.56050 1.56302 1.56589 1.57475 1.57596 1.58297 1.58826 1.59161 1.60098 1.61411 1.61804 1.62192 1.62906 1.63778 1.64230 1.64707 1.65768 1.66912 1.67418 1.67770 1.68599 1.69904 1.70425 1.70665 1.71362 1.71973 1.72574 1.73508 1.73768 1.74844 1.75574 1.76611 1.76931 1.78076 1.79278 1.79754 1.80639 1.81409 1.82660 1.82747 1.83563 1.85495 1.85599 1.86398 1.87169 1.87589 1.87979 1.88706 1.89496 1.90465 1.90843 1.91941 1.92765 1.93614 1.93834 1.94800 1.95584 1.96233 1.96951 1.97730 1.98404 1.98989 1.99807 1.99943 2.01309 2.01680 2.02094 2.03245 2.03909 2.04009 2.04821 2.05399 2.06090 2.07214 2.07814 2.08605 2.08952 2.10037 2.10791 2.11445 2.12384 2.12715 2.13559 2.14136 2.15301 2.16205 2.16629 2.16777 2.17461 2.18271 2.18775 2.19533 2.20540 2.21305 2.23004 2.23234 2.24224 2.26755 2.27070 2.28095 2.29070 2.29839 2.29974 2.30576 2.31802 2.32294 2.34462 2.35003 2.35408 2.36354 2.36824 2.38477 2.39389 2.40000 2.41545 2.42588 2.44151 2.44590 2.45974 2.47117 2.47389 2.49123 2.50563 2.51769 2.53000 2.55249 2.56495 2.56906 2.59229 2.60286 2.61283 2.62237 2.63592 2.63900 2.65697 2.67341 2.67535 2.68162 2.70063 2.71517 2.72884 2.73567 2.74559 2.75549 2.75999 2.76895 2.77896 2.78577 2.79509 2.79759 2.81219 2.81645 2.82183 2.83230 2.84650 2.85393 2.86174 2.87120 2.88439 2.88946 2.90531 2.91365 2.91669 2.92247 2.93584 2.93724 2.95218 2.95710 2.96273 2.97164 2.97465 2.97876 2.98179 2.99148 2.99524 2.99887 3.00203 3.01633 3.02659 3.03182 3.03980 3.04787 3.05799 3.06310 3.06726 3.08699 3.09379 3.09838 3.10570 3.10795 3.11895 3.12167 3.13278 3.14115 3.15792 3.16635 3.17638 3.18776 3.19304 3.20218 3.21894 3.23270 3.23765 3.24831 3.25941 3.25997 3.26911 3.27950 3.28910 3.29633 3.30575 3.31171 3.31513 3.31708 3.32383 3.32577 3.33346 3.34221 3.34622 3.35142 3.35967 3.36889 3.37242 3.38200 3.39580 3.40170 3.40243 3.41890 3.41899 3.43205 3.43796 3.43922 3.44235 3.44758 3.45453 3.46527 3.48553 3.49483 3.49957 3.51037 3.51811 3.52111 3.53578 3.53750 3.55619 3.56056 3.56519 3.57545 3.58572 3.59023 3.59854 3.60623 3.61426 3.62193 3.62942 3.63431 3.64654 3.64761 3.64943 3.65144 3.66213 3.67355 3.67453 3.68046 3.68503 3.69548 3.71257 3.71374 3.71940 3.72315 3.73987 3.74563 3.75775 3.76902 3.77505 3.77886 3.78181 3.79362 3.79706 3.80368 3.82504 3.83960 3.84209 3.85201 3.85597 3.86021 3.87835 3.87951 3.89069 3.89540 3.90670 3.92532 3.94646 3.96160 3.97958 4.01643 4.01837 4.03100 4.04573 4.06313 4.07439 4.10804 4.11825 4.14907 4.16497 4.16900 4.17970 4.18432 4.19129 4.20928 4.21601 4.22910 4.23995 4.24990 4.25941 4.26922 4.27723 4.28629 4.29169 4.29370 4.30831 4.31914 4.32268 4.32654 4.33157 4.33988 4.34889 4.35751 4.36578 4.37573 4.38111 4.38486 4.39222 4.39640 4.40705 4.41146 4.41939 4.42412 4.42711 4.43786 4.45355 4.46867 4.47070 4.47233 4.47983 4.49940 4.51588 4.51843 4.52806 4.53950 4.55700 4.56169 4.56971 4.57395 4.57874 4.57975 4.60133 4.61456 4.64297 4.64610 4.66898 4.67444 4.68583 4.69694 4.70399 4.71378 4.72310 4.73494 4.74522 4.74940 4.75076 4.77161 4.78214 4.78755 4.80991 4.81264 4.82044 4.84290 4.85106 4.86448 4.87039 4.88323 4.89655 4.90706 4.91883 4.92213 4.93157 4.94854 4.96559 4.99300 5.00640 5.01658 5.03508 5.03787 5.05554 5.05808 5.06245 5.07588 5.09253 5.10121 5.11459 5.12021 5.12731 5.13617 5.14058 5.15465 5.16726 5.17417 5.18900 5.23438 5.24503 5.24976 5.25806 5.27071 5.28383 5.30533 5.32850 5.33672 5.34286 5.35428 5.38207 5.38491 5.42717 5.43951 5.44539 5.45247 5.47309 5.48576 5.49293 5.51018 5.53645 5.54800 5.55478 5.58235 5.59326 5.62322 5.66148 5.68073 5.69580 5.70605 5.71592 5.72263 5.74410 5.74793 5.78314 5.80759 5.81962 5.83612 5.84492 5.85401 5.86621 5.86955 5.89748 5.90793 5.91513 5.92482 5.96402 5.97216 5.98497 5.99489 6.02318 6.04052 6.06202 6.08406 6.13565 6.25201 6.30052 6.34051 6.36783 6.39981 6.44160 6.46057 6.49375 6.50490 6.52750 6.54201 6.54468 6.58305 6.59019 6.59748 6.62251 6.62778 6.63454 6.64469 6.64756 6.66211 6.67884 6.68527 6.70747 6.71212 6.74557 6.74672 6.77216 6.77989 6.79077 6.83176 6.88022 6.90021 6.90972 6.93786 6.95767 6.98733 6.99495 7.07634 7.08788 7.12375 7.16938 7.18096 7.20370 7.24228 7.25771 7.26704 7.28514 7.29273 7.31366 7.33345 7.33494 7.34088 7.35716 7.36075 7.36196 7.37725 7.37913 7.38266 7.39186 7.40540 7.42544 7.43525 7.44553 7.46063 7.48818 7.50798 7.53173 7.53365 7.55648 7.58870 7.60382 7.62077 7.63995 7.64415 7.66002 7.67412 7.69376 7.70136 7.73986 7.75852 7.79190 7.84315 7.87885 7.90281 7.91647 7.92799 7.93955 7.94217 7.94478 7.94773 7.97964 7.99155 8.00260 8.03512 8.04395 8.05546 8.10334 8.11381 8.16451 8.17480 8.19758 8.27361 8.28595 8.31657 8.32846 8.40192 8.41673 8.45935 8.47770 8.51894 8.80508 8.84996 8.90624 9.25354 9.37217 10.39225 10.44617 10.47476 10.49275 10.54697 10.60134 10.60588 10.62913 10.69707 10.71609 10.72932 10.75298 10.98329 11.03316 11.19248 11.24186 11.25986 11.35653 11.36824 11.80936 14.37207 14.38032 14.40501 14.40843 14.41776 14.41870 14.43075 14.44756 14.45310 14.49195 14.49833 14.50001 14.51397 14.53754 14.54272 14.55666 14.65757 14.68314 14.82040 14.82808 15.00857 15.03123 15.08294 15.10524 15.12667 17.88299 18.00237 18.22261 19.30170 19.30911 19.32577 19.32822 19.34699 19.36750 19.37915 19.39386 19.41119 19.42620 19.43724 19.51272 19.64813 19.75850 19.78795 24.08673 24.27694 24.29509 24.30349 24.38919 24.93921 24.96908 25.03780 25.07575 25.21014 25.21519 25.35794 25.39624 25.77679 36.01879 36.31825 36.31995 36.45721 50.09614 50.18635 50.27947 50.30036 50.47599 66.96964 66.98673 67.04133 190.33657 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 0.606265 -0.557158 -0.348715 -0.334399 -0.439958 -0.379787 -0.756837 -0.632035 -0.562949 0.653390 -0.843502 -0.731337 -1.023751 -0.120111 0.499178 0.351858 -0.228537 0.509319 -0.320447 0.322887 -0.381210 -0.138625 0.184719 1.377863 1.350936 -0.145944 -0.090170 0.169578 0.170647 0.184909 0.174605 0.163521 0.153263 0.143747 0.208829 0.147267 0.171566 0.173350 0.150971 0.166805 -0.00000 1.2202 0.0396 3.0654 3.2995 -146.5404 -150.2080 -163.4573 -5.1321 -4.9625 -6.1168 6.8615 3.1939 -10.0554 -5.1321 -4.9625 -6.1168 21.2963 75.6842 70.9332 52.3196 -31.7802 17.4554 -30.1432 21.1309 -19.6546 29.3023 -5560.1245 -2940.8078 -1968.9824 55.6736 -57.6220 34.3311 1.2518 -31.9853 -76.7170 -1265.0498 -1165.5314 -831.3022 -97.1951 0.1435 3.1861 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-06-15T00:00:00.000 0 Single Point triafamone CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.7005252 RMSD=3.399e-09 Dipole=0.1486568,0.9188991,0.9048059 Quadrupole=6.71842,-8.4805172,1.7620971,-0.9028185,1.813305,-5.3333839 PG=C01 [X(C14H13F3N4O5S1)] 0 0.6136168776 1.2229224321 -1.2633185184 0 2.6675670487 1.6770259339 1.8312526413 0 1.2989189587 3.6326826873 -0.4220383423 0 2.9946100779 2.3554649693 -0.9925734855 0 -0.7040605607 1.7402322 -1.6133266009 0 1.2869889903 0.1965197899 -2.0407994596 0 0.6448856449 -3.2118433149 -0.8664051679 0 -3.4990638691 -0.4082968974 -2.0977818648 0 -3.195725346 -1.0052026501 2.3892527902 0 0.5583677715 0.7145772051 0.3294572046 0 -1.4153128892 -1.5239800724 1.1185782102 0 -1.577582519 -1.3346104066 -1.2456236682 0 -3.4167274622 -0.7072223668 0.1239023069 0 1.5857847867 -0.155726799 0.8097772601 0 1.5712645268 -1.5324835816 0.531895571 0 2.6409334128 0.3521813331 1.5671229735 0 -0.2544220346 1.4693575334 1.3079776991 0 1.7401223849 2.7234005542 -1.3202973113 0 2.6184774556 -2.340537327 0.9822708142 0 0.4662565611 -2.1963477677 -0.2357322609 0 3.6644532159 -0.4450997558 2.0483025754 0 3.6513018138 -1.8043368173 1.7426170168 0 -0.9400842506 -1.6293593999 -0.1151022041 0 -2.8003339951 -0.8333948757 -1.0591656563 0 -2.684855565 -1.0823721055 1.1633642427 0 -2.8437750033 -0.4005824713 -3.3873077369 0 -4.5520572098 -0.5369918065 2.5235000286 0 -1.1212306303 1.8820411299 0.7953438694 0 0.3205185043 2.2686425632 1.7748534998 0 -0.5931529456 0.7559035686 2.0584071823 0 1.7090679001 3.1365034669 -2.331661546 0 2.5953999409 -3.3941501269 0.7350355235 0 4.4559993702 0.008364522 2.6313927201 0 4.4500298751 -2.442083969 2.1014409622 0 -1.9631236036 0.2403437045 -3.3493031813 0 -3.5885792508 0.0002751437 -4.0712148047 0 -2.5545760991 -1.4112737866 -3.6762653852 0 -4.6492575256 0.4782244275 2.1357007656 0 -4.7512751527 -0.5629608541 3.5926405388 0 -5.2397849299 -1.1922118767 1.9869782462