Gaussian 16 GINC-DEPAZ02 APULGAR Optimization fenoxasulfone CONF75 gas EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 95 95 610 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H17Cl2NO4S)] C1[X(C14H17Cl2NO4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 349.1250999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3405,-.2159,2.6336;-1.5066,-2.3436,-3.0711;2.9162,-.3687,.0733;1.5226,2.889,1.5035;2.8704,-.5619,-1.3677;4.1673,-.3999,.8003;-3.3765,-1.0421,-1.3501;2.2257,1.753,1.479;.8382,3.1141,.2298;1.1908,1.8679,-.6049;2.0772,1.1669,.3658;1.4021,4.3923,-.3634;-.6464,3.2235,.5244;1.8003,-1.5766,.8375;.4052,-1.4403,.3253;-.6163,-.831,1.0423;.0953,-1.9001,-.9563;-1.1651,-1.7619,-1.4911;-1.8942,-.6801,.5176;-2.1867,-1.1415,-.7594;-4.4389,-.3923,-.6745;-5.6376,-.3844,-1.5922;.3173,1.2681,-.8716;1.7137,2.1057,-1.5328;2.4768,4.3096,-.5288;.9287,4.6034,-1.323;1.2245,5.2438,.2939;-1.2004,3.3894,-.4005;-1.0233,2.3107,.9864;-.855,4.0569,1.1956;1.8811,-1.4407,1.9148;2.2355,-2.5457,.5813;.8664,-2.3703,-1.5507;-2.6517,-.2073,1.126;-4.1499,.6329,-.414;-4.673,-.9182,.2583;-6.4711,.1173,-1.1016;-5.9525,-1.3968,-1.8411;-5.4222,.1464,-2.5186; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393144/Gau-22579.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393144/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fenoxasulfo #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 fenoxasulfone CONF75 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 35 35 32 16 16 16 16 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 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 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 (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 1 2 3 3 3 3 4 4 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 21 21 21 22 22 22 16 18 5 6 11 14 8 9 20 21 11 10 12 13 11 23 24 25 26 27 28 29 30 15 31 32 16 17 19 18 33 20 20 34 22 35 36 37 38 39 1.7283 1.718 1.4546 1.4473 1.7741 1.8134 1.3362 1.4634 1.3321 1.4168 1.2668 1.5408 1.5177 1.5175 1.4897 1.0927 1.0913 1.0905 1.0907 1.0903 1.0908 1.0903 1.0902 1.4925 1.0888 1.0928 1.3888 1.3964 1.3896 1.3761 1.0812 1.4014 1.3889 1.0805 1.5097 1.0965 1.0961 1.0895 1.089 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 5 6 6 11 8 20 4 4 4 4 10 10 12 9 9 9 11 11 23 3 3 8 9 9 9 25 25 26 9 9 9 28 28 29 3 3 3 15 15 31 14 14 16 1 1 15 15 15 18 2 2 17 16 16 20 7 7 18 7 7 7 22 22 35 21 21 21 37 37 38 3 3 3 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 11 14 11 14 14 9 21 11 10 12 13 12 13 13 11 23 24 23 24 24 8 10 10 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 18 19 19 22 35 36 35 36 36 37 38 39 38 39 39 121.4616 105.2735 108.0357 110.1631 107.811 102.4775 111.1555 119.5099 110.3498 103.8913 107.2167 107.4349 112.6051 112.7924 112.2488 99.426 113.1597 113.2081 112.1037 111.8066 107.1649 119.3322 125.5382 115.1279 111.1967 110.2193 111.1976 107.9992 108.1356 107.9686 110.0712 111.1045 111.2147 108.1228 107.9765 108.2372 111.701 106.7489 104.2893 113.4251 111.8883 108.2478 123.3982 119.495 117.0699 120.9392 117.1142 121.9453 121.7919 119.3094 118.8967 120.3624 119.0237 120.6134 120.3137 118.6632 121.0205 116.9128 124.8223 118.2647 107.9357 110.1455 110.2331 110.4179 110.5009 107.6193 109.6359 111.3246 111.254 108.047 108.0504 108.4158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 5 5 6 6 14 14 5 5 5 6 6 6 11 11 11 9 8 8 8 21 21 20 20 20 4 4 4 4 4 12 12 12 13 13 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 9 9 23 23 24 24 3 3 31 31 32 32 14 14 17 17 14 14 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 34 7 7 7 35 35 35 36 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 9 9 9 20 20 21 21 21 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 8 10 8 10 8 10 15 31 32 15 31 32 15 31 32 11 10 12 13 18 19 22 35 36 3 10 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 8 3 8 3 8 16 17 16 17 16 17 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 7 19 7 19 7 18 7 18 37 38 39 37 38 39 37 38 39 -163.5595 15.9326 -30.9786 148.5135 83.5397 -96.9681 -57.7238 177.7629 63.301 169.3433 44.83 -69.632 53.1183 -71.395 174.143 -1.6266 2.2728 -117.1445 122.0053 -178.2925 1.8379 177.9778 57.3592 -61.2501 179.7368 0.1932 -1.9114 117.159 -120.6553 113.7626 -127.167 -4.9813 -117.9333 1.1371 123.3228 59.8332 179.5706 -60.7298 -53.825 65.9125 -174.3879 177.587 -62.6756 57.0241 -179.8223 -60.0867 60.5542 -65.9361 53.7995 174.4404 62.5536 -177.7108 -57.0699 -178.3331 1.1778 61.8171 -118.6719 -58.5528 120.9582 -102.9935 74.7319 17.6999 -164.5747 140.5082 -41.7664 -1.8077 177.7742 -179.5843 -0.0024 -178.0102 1.4578 -0.1428 179.3252 179.5379 -1.0475 -0.0592 179.3553 -179.8962 0.3492 0.6336 -179.121 -0.0342 179.8442 179.7237 -0.3979 -179.8772 0.2549 0.7223 -179.1456 -179.5643 60.9383 -60.1073 -59.1163 -178.6137 60.3407 59.8311 -59.6662 179.2882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 632 A 610 A 976 632 2459.8945083266 39 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= 610 RedAO= T EigKep= 1.90D-06 NBF= 610 NBsUse= 607 1.00D-06 EigRej= 9.53D-07 NBFU= 607 Berny optimization. local minimum Step number 15 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00276 0.00343 0.00467 0.00537 0.00633 0.00982 0.01045 0.01373 0.01765 0.01870 0.01980 0.02146 0.02217 0.02233 0.02249 0.02266 0.02319 0.02333 0.02626 0.03795 0.04619 0.05383 0.05540 0.05573 0.05596 0.05747 0.05753 0.05769 0.05784 0.05806 0.05851 0.05867 0.06080 0.07975 0.08609 0.08791 0.09114 0.09298 0.10555 0.11261 0.12720 0.13584 0.14060 0.14649 0.15395 0.15936 0.15960 0.15993 0.15997 0.16000 0.16002 0.16014 0.16025 0.16080 0.16163 0.17541 0.18146 0.18671 0.22097 0.22689 0.23507 0.23988 0.24606 0.24959 0.24993 0.25026 0.25303 0.25413 0.26820 0.27440 0.28285 0.29329 0.30429 0.30562 0.31025 0.31377 0.32232 0.33444 0.33930 0.34092 0.34299 0.34339 0.34529 0.34611 0.34665 0.34727 0.34739 0.34754 0.34784 0.34787 0.34822 0.34897 0.34920 0.35005 0.35515 0.35923 0.36170 0.42175 0.42797 0.43251 0.46877 0.47393 0.48474 0.50195 0.51542 0.59098 0.61186 0.69276 0.90061 0.95866 -1.07518440e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.32185 3.30158 2.77749 2.75842 3.40477 3.48372 2.58581 2.82797 2.54596 2.71514 2.40658 2.92385 2.87521 2.87657 2.83453 2.06385 2.06319 2.06366 2.06675 2.06347 2.06707 2.06206 2.06345 2.82897 2.05509 2.06345 2.63907 2.65210 2.63390 2.61154 2.04519 2.66379 2.63879 2.03986 2.86298 2.07242 2.07183 2.06529 2.06284 2.06302 2.11562 1.82885 1.87985 1.93507 1.88446 1.79307 1.93167 2.08668 1.91522 1.80822 1.85783 1.85568 1.97638 1.97413 1.97484 1.74632 1.97297 1.98025 1.94520 1.94002 1.87855 2.08902 2.17068 2.02335 1.92749 1.92195 1.92679 1.89672 1.89379 1.89638 1.92064 1.92427 1.92629 1.89823 1.89779 1.89604 1.94771 1.83961 1.79363 1.98660 1.96737 1.91517 2.15383 2.08334 2.04405 2.11543 2.04041 2.12728 2.12557 2.07729 2.07950 2.09046 2.08818 2.10453 2.10160 2.07419 2.10740 2.04833 2.17159 2.06326 1.87005 1.90877 1.90880 1.94095 1.94110 1.89384 1.91705 1.92920 1.92996 1.89628 1.89654 1.89409 -2.84289 0.31707 -0.53208 2.62787 1.47737 -1.64587 -1.06567 3.05276 1.04689 2.90505 0.74030 -1.26557 0.85929 -1.30546 2.97185 0.00223 -0.00128 -2.08956 2.08349 3.13809 -0.00619 -3.14049 1.03705 -1.03463 -3.12707 -0.00233 0.00001 2.07040 -2.06746 2.00525 -2.20755 -0.06223 -2.00164 0.06875 2.21407 1.05769 -3.13063 -1.03664 -0.91768 1.17718 -3.01201 3.08956 -1.09876 0.99523 -3.13735 -1.04350 1.05124 -1.16437 0.92948 3.02422 1.11270 -3.07664 -0.98189 3.12526 0.00140 1.03455 -2.08930 -1.06103 2.09829 -1.80708 1.26511 0.27239 -2.93861 2.46807 -0.74292 -0.04683 3.08196 -3.12047 0.00831 -3.07409 0.02335 0.00242 3.09987 3.11530 -0.02343 -0.01401 3.13045 3.12748 -0.00751 0.03009 -3.10490 0.00598 -3.13310 3.14098 0.00190 -3.13030 0.00859 0.00838 -3.13592 -3.14151 1.04941 -1.04845 -1.05642 3.13451 1.03664 1.05646 -1.03581 -3.13367 -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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00010 -0.00001 0.00009 -0.00002 0.00009 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00007 -0.00011 -0.00013 -0.00013 0.00014 0.00016 -0.00012 -0.00013 -0.00013 -0.00010 0.00000 0.00010 0.00012 0.00012 0.00010 0.00012 0.00012 0.00011 0.00013 0.00012 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00008 0.00007 0.00007 0.00003 -0.00007 0.00003 -0.00008 0.00004 -0.00007 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 3.32185 3.30158 2.77748 2.75841 3.40479 3.48376 2.58581 2.82798 2.54595 2.71514 2.40659 2.92385 2.87520 2.87657 2.83454 2.06385 2.06320 2.06366 2.06675 2.06347 2.06707 2.06205 2.06345 2.82897 2.05510 2.06344 2.63907 2.65210 2.63390 2.61155 2.04519 2.66380 2.63879 2.03986 2.86298 2.07242 2.07183 2.06529 2.06285 2.06302 2.11562 1.82886 1.87986 1.93507 1.88446 1.79307 1.93167 2.08669 1.91522 1.80822 1.85782 1.85568 1.97641 1.97412 1.97484 1.74632 1.97297 1.98025 1.94521 1.94000 1.87854 2.08902 2.17068 2.02334 1.92750 1.92195 1.92678 1.89672 1.89379 1.89637 1.92063 1.92427 1.92630 1.89823 1.89780 1.89604 1.94770 1.83959 1.79364 1.98659 1.96739 1.91517 2.15382 2.08334 2.04405 2.11543 2.04042 2.12728 2.12557 2.07729 2.07949 2.09046 2.08818 2.10452 2.10161 2.07418 2.10739 2.04834 2.17159 2.06326 1.87005 1.90877 1.90880 1.94095 1.94110 1.89384 1.91704 1.92920 1.92996 1.89628 1.89654 1.89409 -2.84279 0.31705 -0.53198 2.62786 1.47746 -1.64588 -1.06571 3.05275 1.04687 2.90502 0.74029 -1.26559 0.85926 -1.30547 2.97184 0.00230 -0.00139 -2.08969 2.08337 3.13823 -0.00603 -3.14061 1.03692 -1.03476 -3.12717 -0.00233 0.00012 2.07052 -2.06735 2.00535 -2.20743 -0.06211 -2.00153 0.06887 2.21419 1.05775 -3.13056 -1.03658 -0.91763 1.17724 -3.01196 3.08962 -1.09870 0.99528 -3.13728 -1.04343 1.05131 -1.16431 0.92953 3.02427 1.11278 -3.07656 -0.98182 3.12530 0.00133 1.03458 -2.08938 -1.06099 2.09823 -1.80709 1.26512 0.27235 -2.93863 2.46804 -0.74293 -0.04683 3.08196 -3.12049 0.00830 -3.07409 0.02335 0.00243 3.09987 3.11531 -0.02343 -0.01401 3.13044 3.12748 -0.00751 0.03009 -3.10490 0.00599 -3.13310 3.14099 0.00189 -3.13031 0.00860 0.00838 -3.13590 -3.14155 1.04938 -1.04849 -1.05645 3.13447 1.03661 1.05642 -1.03584 -3.13370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000555 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.427095e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 21 21 21 22 22 22 16 18 5 6 11 14 8 9 20 21 11 10 12 13 11 23 24 25 26 27 28 29 30 15 31 32 16 17 19 18 33 20 20 34 22 35 36 37 38 39 1.7578 1.7471 1.4698 1.4597 1.8017 1.8435 1.3684 1.4965 1.3473 1.4368 1.2735 1.5472 1.5215 1.5222 1.5 1.0921 1.0918 1.092 1.0937 1.0919 1.0938 1.0912 1.0919 1.497 1.0875 1.0919 1.3965 1.4034 1.3938 1.382 1.0823 1.4096 1.3964 1.0794 1.515 1.0967 1.0964 1.0929 1.0916 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 5 6 6 11 8 20 4 4 4 4 10 10 12 9 9 9 11 11 23 3 3 8 9 9 9 25 25 26 9 9 9 28 28 29 3 3 3 15 15 31 14 14 16 1 1 15 15 15 18 2 2 17 16 16 20 7 7 18 7 7 7 22 22 35 21 21 21 37 37 38 3 3 3 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 11 14 11 14 14 9 21 11 10 12 13 12 13 13 11 23 24 23 24 24 8 10 10 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 18 19 19 22 35 36 35 36 36 37 38 39 38 39 39 121.2161 104.7855 107.7075 110.8715 107.9715 102.7355 110.6767 119.5581 109.7339 103.6033 106.4457 106.3228 113.2384 113.1095 113.1499 100.0567 113.0429 113.4597 111.4518 111.1548 107.6327 119.6919 124.371 115.9293 110.4369 110.1196 110.3969 108.6741 108.5062 108.6544 110.0443 110.2525 110.3685 108.7605 108.7356 108.635 111.5954 105.4016 102.7672 113.8237 112.7223 109.7311 123.4054 119.3664 117.1154 121.2051 116.9068 121.8843 121.786 119.0199 119.1466 119.7743 119.6441 120.5806 120.4129 118.8421 120.7449 117.3608 124.4228 118.2162 107.146 109.3645 109.3663 111.208 111.217 108.5088 109.8386 110.5348 110.5783 108.649 108.6635 108.5234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 5 5 6 6 14 14 5 5 5 6 6 6 11 11 11 9 8 8 8 21 21 20 20 20 4 4 4 4 4 12 12 12 13 13 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 9 9 23 23 24 24 3 3 31 31 32 32 14 14 17 17 14 14 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 34 7 7 7 35 35 35 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 9 9 9 20 20 21 21 21 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 8 10 8 10 8 10 15 31 32 15 31 32 15 31 32 11 10 12 13 18 19 22 35 36 3 10 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 8 3 8 3 8 16 17 16 17 16 17 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 7 19 7 19 7 18 7 18 37 38 39 37 38 39 37 38 -162.8854 18.1665 -30.4858 150.5661 84.6469 -94.3011 -61.0587 174.9103 59.9822 166.4471 42.4161 -72.512 49.2338 -74.7972 170.2747 0.1279 -0.0734 -119.7228 119.3753 179.7992 -0.3549 -179.9365 59.4187 -59.2799 -179.1681 -0.1336 0.0008 118.6252 -118.4569 114.8924 -126.4832 -3.5653 -114.6855 3.9389 126.8567 60.6014 -179.3718 -59.3949 -52.5793 67.4476 -172.5756 177.0189 -62.9542 57.0226 -179.7568 -59.788 60.2318 -66.7135 53.2553 173.2751 63.753 -176.2782 -56.2584 179.0643 0.0804 59.2756 -119.7083 -60.7927 120.2234 -103.5382 72.4856 15.6065 -168.3697 141.4102 -42.566 -2.6831 176.5832 -178.79 0.4763 -176.1326 1.3381 0.1386 177.6092 178.4937 -1.3422 -0.8026 179.3615 179.1915 -0.43 1.724 -177.8975 0.3427 -179.5131 179.9647 0.1089 -179.3527 0.492 0.48 -179.6752 -179.9952 60.127 -60.0718 -60.5281 179.594 59.3952 60.5304 -59.3474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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3.073708 1.774791 1.772180 0.000000 C14H17Cl2NO4S 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 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4978,.5464,2.8077;-2.9551,-2.1375,-1.6881;2.5782,-1.5585,-.1943;2.6679,2.3106,.0671;2.0505,-2.136,-1.4386;3.9265,-1.8684,.2713;-3.6834,.2065,-.1234;3.0017,1.0188,.3708;1.6612,2.3501,-1.0395;1.4282,.8572,-1.3729;2.3571,.2196,-.3826;2.3041,3.1264,-2.1792;.4266,3.035,-.4705;1.3992,-1.9734,1.1607;.0424,-1.3938,.9072;-.4439,-.2599,1.5615;-.7694,-1.9534,-.0915;-1.9967,-1.4103,-.4212;-1.6846,.294,1.251;-2.4796,-.269,.2505;-4.2229,1.3652,.5329;-5.5701,1.6497,-.099;.3954,.5398,-1.2135;1.7013,.5927,-2.3963;3.2126,2.624,-2.518;1.6106,3.2015,-3.0215;2.567,4.1345,-1.8522;-.3552,3.0926,-1.2333;.0432,2.474,.3833;.671,4.0471,-.1416;1.8681,-1.6113,2.0726;1.3992,-3.0654,1.1547;-.4058,-2.8092,-.6453;-2.0168,1.1651,1.795;-3.5365,2.2103,.4011;-4.3227,1.1619,1.6056;-6.0218,2.5275,.37;-6.2418,.7993,.0323;-5.4596,1.8427,-1.1678; 0.2950038 0.1650165 0.1436522 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= 626 626 626 626 626 MxSgAt= 39 MxSgA2= 39. 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= 610 RedAO= T EigKep= 1.06D-06 NBF= 610 NBsUse= 608 1.00D-06 EigRej= 6.82D-07 NBFU= 608 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= 625 625 625 625 625 MxSgAt= 39 MxSgA2= 39. 1 -2.31504482e+00 1.93617529e+00 6.59962602e-02 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 17 17 16 8 8 8 8 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 1 1 1 1 0.001311047 0.005411761 0.013641226 -0.001408945 -0.005439761 -0.013765366 -0.003160797 -0.000572431 0.006315489 -0.005003393 0.015850753 0.012848039 -0.000112373 -0.002219232 -0.016150736 0.013721066 -0.001084060 0.006574123 -0.006295175 -0.001374812 -0.007788832 0.011843934 -0.010931939 0.010921998 -0.007563127 0.004567057 -0.010831352 -0.002707676 -0.000858675 -0.006131522 -0.000212982 -0.001140610 -0.006966014 0.002013616 0.004150537 -0.001488909 -0.004661237 -0.000135367 0.001591065 -0.002581791 -0.008452609 0.004813919 0.001290679 -0.002034809 -0.000484909 -0.001768309 -0.000889174 -0.004479296 0.003347649 -0.003799011 -0.002130080 0.002630117 0.001660503 0.004415998 -0.003888418 0.002635622 0.003816359 0.005833741 -0.000071244 0.003761968 -0.007873783 0.004996582 0.005425599 -0.003026624 0.000239451 -0.001756691 0.000096633 -0.000670419 0.000824172 0.000782502 -0.000296887 -0.000105746 0.001390343 -0.001262083 0.000515403 -0.001300415 -0.000246794 -0.001774906 -0.000427685 0.000187895 0.001873843 -0.000381260 0.000273266 -0.002125908 0.001033111 -0.001491773 0.000784873 0.001054536 0.001079400 0.001207451 0.000914982 0.001813020 -0.000827326 0.001208313 0.000864608 -0.001304855 0.001044618 0.000561794 -0.000463335 0.000288812 -0.000235859 -0.000598253 0.001502293 0.000640430 -0.000382182 0.000861916 -0.001394246 0.000559154 -0.001817249 0.001164358 0.001407878 0.000555196 -0.002137206 -0.000280896 0.001466134 0.000641962 -0.001461444 0.016150736 0.004814407 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2218.20965842802 -2218.20965920268 -0.000000774667 -2218.20965920108 0.000000001605 -2218.20965921274 -0.000000011659 -2218.20965921358 -0.000000000847 -2218.20965921384 -0.000000000257 -2218.20965921370 0.000000000145 -2218.20965921395 -0.000000000256 -2218.20965921394 0.000000000015 -2218.20965921380 0.000000000137 -2218.20965921 10 2.211921797526e+03 -1.013437331250e+04 3.252766288436e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245911889 LenY= 4245511833 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) PT134518.300S 2022-11-14T23:31:01.000 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 Cl Cl S O O O O 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 H H H H -0.244913 0.371567 0.984274 0.220423 -0.214419 0.006659 -0.026608 -0.063747 -0.150335 -0.667869 -0.261088 -0.368355 -0.614470 -1.224852 0.293279 0.674743 -0.250836 0.620142 -0.100805 -1.342085 0.002604 -0.614821 0.203961 0.205476 0.166485 0.150841 0.157601 0.150265 0.161534 0.159145 0.276006 0.258230 0.166340 0.151667 0.153271 0.156834 0.148616 0.153693 0.151547 -0.00000 -101.57593 -101.56804 -89.06148 -19.18942 -19.18837 -19.12699 -19.12621 -14.40083 -10.28097 -10.26981 -10.26306 -10.25945 -10.25885 -10.24881 -10.23349 -10.22675 -10.21544 -10.21527 -10.21145 -10.18883 -10.18532 -10.18358 -9.49084 -9.48253 -8.12567 -7.25545 -7.24738 -7.24562 -7.24524 -7.23736 -7.23674 -6.08802 -6.08760 -6.08679 -1.13403 -1.12008 -1.10793 -1.01784 -0.93187 -0.89853 -0.89602 -0.85050 -0.84384 -0.82911 -0.79856 -0.76370 -0.73631 -0.73598 -0.72094 -0.68970 -0.67570 -0.63484 -0.62562 -0.61813 -0.56909 -0.56697 -0.54411 -0.52892 -0.51945 -0.51491 -0.51245 -0.49246 -0.49123 -0.48371 -0.47503 -0.46122 -0.46045 -0.45257 -0.44749 -0.43955 -0.43355 -0.42992 -0.42734 -0.41435 -0.41350 -0.40882 -0.40508 -0.40127 -0.39861 -0.38926 -0.37553 -0.37066 -0.36905 -0.35863 -0.34742 -0.34100 -0.33547 -0.33231 -0.32843 -0.32179 -0.31674 -0.30778 -0.27789 -0.27517 -0.25275 -0.05990 -0.05030 -0.04905 -0.01940 -0.01380 -0.00294 -0.00014 0.00432 0.01218 0.01759 0.02048 0.02566 0.03032 0.03411 0.03744 0.04031 0.04211 0.04584 0.05020 0.05265 0.05459 0.05886 0.06002 0.06333 0.07096 0.07268 0.07608 0.07909 0.08243 0.08549 0.08828 0.09082 0.09306 0.09444 0.09776 0.09904 0.10295 0.10700 0.11151 0.11696 0.11843 0.11905 0.12221 0.12975 0.13168 0.13329 0.13686 0.14093 0.14320 0.14392 0.14756 0.14865 0.15075 0.15807 0.16034 0.16289 0.16411 0.16530 0.17192 0.17336 0.17748 0.17917 0.18380 0.18581 0.18958 0.19272 0.19573 0.20027 0.20363 0.20517 0.20616 0.21176 0.21236 0.21968 0.22132 0.22198 0.22541 0.22657 0.22879 0.23019 0.23572 0.24151 0.24350 0.24694 0.24996 0.25060 0.25526 0.25768 0.26113 0.26357 0.26966 0.27443 0.27644 0.27950 0.28351 0.28737 0.28778 0.29393 0.29583 0.29989 0.30568 0.30861 0.31521 0.31648 0.32139 0.32404 0.32623 0.33401 0.33977 0.34177 0.34803 0.34941 0.35350 0.35628 0.35986 0.36946 0.37140 0.37510 0.37626 0.38087 0.38713 0.39393 0.39978 0.40002 0.40722 0.41524 0.42339 0.42566 0.44216 0.45399 0.45499 0.45755 0.46315 0.46823 0.47361 0.48000 0.49033 0.49254 0.49402 0.49908 0.50115 0.50588 0.50982 0.51891 0.52501 0.53563 0.54077 0.54536 0.54936 0.55285 0.55713 0.56368 0.57738 0.58118 0.58934 0.59469 0.59745 0.60501 0.61204 0.61591 0.62200 0.62660 0.62865 0.63242 0.64063 0.64486 0.64738 0.65084 0.66067 0.66548 0.66975 0.67569 0.68120 0.68641 0.69293 0.69694 0.70453 0.70815 0.71404 0.71598 0.72121 0.72768 0.73862 0.74442 0.74583 0.75090 0.75843 0.76479 0.77593 0.79466 0.80220 0.80789 0.82278 0.82715 0.83308 0.83604 0.85400 0.86782 0.87001 0.87639 0.88217 0.88336 0.89302 0.89685 0.91248 0.91889 0.92644 0.93155 0.94501 0.95058 0.95318 0.95891 0.96207 0.97200 0.98291 0.98584 0.99626 1.00149 1.00364 1.00892 1.01686 1.02561 1.03034 1.03880 1.04703 1.05914 1.06861 1.07919 1.08917 1.09478 1.09792 1.11620 1.12443 1.14264 1.14731 1.16546 1.16867 1.17999 1.19858 1.20187 1.21008 1.22500 1.22959 1.23947 1.24761 1.25658 1.25872 1.26547 1.27368 1.28231 1.28818 1.29909 1.30102 1.31877 1.32473 1.33723 1.36138 1.36829 1.39858 1.41495 1.41601 1.42545 1.43480 1.43784 1.44788 1.46029 1.47123 1.47961 1.48363 1.49643 1.50540 1.50699 1.51883 1.52772 1.53518 1.54285 1.55069 1.55228 1.56583 1.57394 1.57908 1.59070 1.60157 1.60992 1.61737 1.62159 1.62722 1.62907 1.63684 1.64699 1.65336 1.65517 1.66513 1.67530 1.68860 1.70167 1.70506 1.71111 1.72716 1.73729 1.73992 1.74573 1.75823 1.77121 1.78010 1.79343 1.79855 1.81509 1.81895 1.84776 1.85324 1.85649 1.87737 1.88103 1.88328 1.89626 1.90598 1.91586 1.92147 1.92923 1.95072 1.96284 1.96955 1.97763 1.98195 1.98945 2.00298 2.01491 2.02636 2.03074 2.05411 2.07577 2.09147 2.09445 2.10797 2.12447 2.14305 2.15383 2.16813 2.17790 2.18460 2.19944 2.22475 2.22910 2.23943 2.26872 2.27559 2.28498 2.29662 2.29823 2.31855 2.33034 2.33970 2.34732 2.38214 2.38828 2.40109 2.44041 2.44465 2.44776 2.45275 2.46100 2.48116 2.48509 2.49542 2.49862 2.50939 2.51851 2.52290 2.52863 2.53387 2.54422 2.54636 2.56480 2.56949 2.57932 2.58852 2.60344 2.60884 2.61491 2.62875 2.63283 2.64464 2.66194 2.67208 2.69007 2.69719 2.72047 2.72578 2.73826 2.75149 2.75357 2.77305 2.78240 2.79482 2.80530 2.81108 2.81728 2.82422 2.83588 2.84775 2.85656 2.88305 2.90141 2.90557 2.90998 2.92151 2.92768 2.94760 2.96462 2.96943 2.99441 3.00002 3.02120 3.03484 3.03674 3.04636 3.05223 3.06572 3.07519 3.08893 3.09446 3.10943 3.12429 3.17301 3.20779 3.21692 3.22321 3.22542 3.25895 3.27138 3.27420 3.28969 3.36218 3.38185 3.40571 3.48298 3.49456 3.53314 3.54077 3.58475 3.60917 3.68447 3.73390 3.75340 3.77098 3.77392 3.78511 3.79107 3.79466 3.80594 3.82619 3.83548 3.89903 3.95008 3.96136 4.03900 4.09616 4.13016 4.17844 4.23973 4.29993 4.30370 4.31126 4.38059 4.67331 4.81765 5.03548 5.04705 5.08051 5.11281 5.12034 5.13504 5.17883 5.31121 5.37406 5.39233 5.78984 5.79645 8.18372 9.80302 9.84116 17.37303 17.44104 17.57314 23.53001 23.72237 23.83450 23.84629 23.87020 23.87992 23.90140 23.92337 23.95237 23.95331 23.96998 24.00879 24.05261 24.10995 25.87570 26.04852 26.20072 26.31323 26.71828 26.88389 35.52380 49.87251 49.92057 49.92976 49.95232 189.30472 215.80052 215.84793 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 Cl Cl S O O O O 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 H H H H -0.294951 0.398052 0.901749 0.176759 -0.210979 -0.005398 -0.032100 -0.054675 -0.158139 -0.568833 -0.257584 -0.318501 -0.654481 -1.129913 0.460553 1.421170 -1.208299 1.126767 -0.571654 -1.409353 -0.003247 -0.605837 0.205473 0.207187 0.167461 0.150921 0.159164 0.150411 0.164050 0.160453 0.273305 0.257966 0.176046 0.152263 0.156753 0.158999 0.150489 0.155386 0.152569 -0.00000 -2.58858972e+00 1.64875691e+00 1.45084189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5795 4.1907 0.3688 7.8095 -167.3258 -148.3717 -152.4469 -2.9380 -8.0828 -10.9310 -11.2777 7.6764 3.6013 -2.9380 -8.0828 -10.9310 -155.8990 11.8250 -7.1681 -24.9165 67.7020 2.6806 5.5256 13.3926 4.7621 -25.4148 -6371.3055 -2871.5028 -1704.5253 -45.7291 -118.2506 5.4462 -30.9127 41.6119 10.1858 -1595.4881 -1299.3847 -773.5825 -11.9593 7.4196 17.0719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2218.2096592 4.597E-9 2.331E-6 -3.196585,9.3824044,-6.1858194,-3.0651687,-4.7970482,-7.8287995 C01[X(C14H17Cl2N1O4S1)] -3.0083724 0.5641874 -0.2676444 -0.000001010 -0.000000856 -0.000001549 -0.000000180 -0.000000165 0.000000815 0.000010572 -0.000000868 -0.000006825 0.000002931 0.000003395 0.000002742 0.000001023 0.000000128 0.000008507 -0.000005574 -0.000001179 -0.000003227 0.000002869 -0.000004925 0.000003517 -0.000001446 -0.000001006 0.000001903 0.000000494 0.000001518 -0.000004779 -0.000002203 -0.000000552 0.000001202 -0.000001446 0.000001415 -0.000000333 0.000000202 -0.000000968 0.000000665 -0.000001312 -0.000000838 0.000000488 -0.000001800 -0.000005574 0.000001621 -0.000001380 0.000000664 -0.000003096 0.000000516 0.000001340 0.000006727 -0.000000724 0.000000843 0.000003501 0.000002420 -0.000002066 -0.000003443 0.000000363 -0.000001856 -0.000002784 -0.000005274 0.000004803 -0.000000841 -0.000001525 0.000002807 -0.000002249 0.000001433 0.000001158 -0.000000758 0.000000464 -0.000000290 -0.000000981 0.000001217 -0.000000578 0.000000025 0.000000592 -0.000000109 -0.000000460 0.000000350 -0.000000178 -0.000000407 0.000000292 -0.000000159 0.000000113 0.000000711 -0.000000312 -0.000001123 0.000000391 0.000001641 -0.000000525 0.000000017 0.000000425 -0.000000592 -0.000000437 0.000000878 0.000001169 -0.000001221 -0.000000301 0.000002091 -0.000000199 -0.000000456 0.000000326 -0.000000614 0.000000354 -0.000000069 0.000000718 0.000000196 0.000000179 -0.000000719 0.000000656 0.000000025 -0.000000509 0.000000396 -0.000000288 0.000000116 0.000000021 -0.000000598 -0.000000119 0.000000601 -0.000000689 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3229,-.3388,2.7611;-1.4082,-2.0925,-3.1622;2.9874,-.3944,.1515;1.4345,2.91,1.4615;3.0006,-.6002,-1.3038;4.2224,-.4119,.9293;-3.3258,-.8636,-1.3496;2.1993,1.7758,1.4969;.7418,3.0391,.1413;1.2103,1.7883,-.6395;2.1013,1.1564,.3885;1.224,4.3453,-.4722;-.751,3.0331,.4391;1.837,-1.6356,.8828;.442,-1.4649,.3672;-.5845,-.8745,1.1074;.1461,-1.8366,-.9534;-1.1035,-1.6283,-1.5057;-1.8543,-.6682,.571;-2.1335,-1.0369,-.7466;-4.4102,-.2692,-.6181;-5.6009,-.2114,-1.5531;.3883,1.1251,-.9175;1.7653,2.0263,-1.5491;2.3059,4.3213,-.6186;.743,4.5059,-1.4412;.9813,5.1854,.1817;-1.3193,3.1208,-.4914;-1.0332,2.1036,.9363;-1.0122,3.8701,1.0899;1.9255,-1.512,1.9597;2.2843,-2.5854,.5828;.9298,-2.2609,-1.5675;-2.6143,-.2169,1.1906;-4.1178,.7342,-.2857;-4.6295,-.8788,.2664;-6.4552,.2358,-1.0386;-5.878,-1.2146,-1.8827;-5.3687,.391,-2.4334; Gaussian 16 GINC-DEPAZ02 APULGAR Optimization fenoxasulfone CONF75 gas EM64L-G16RevC.01 111 C1[X(C14H17Cl2NO4S)] 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 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3229,-.3388,2.7611;-1.4082,-2.0925,-3.1622;2.9874,-.3944,.1515;1.4345,2.91,1.4615;3.0006,-.6002,-1.3038;4.2224,-.4119,.9293;-3.3258,-.8636,-1.3496;2.1993,1.7758,1.4969;.7418,3.0391,.1413;1.2103,1.7883,-.6395;2.1013,1.1564,.3885;1.224,4.3453,-.4722;-.751,3.0331,.4391;1.837,-1.6356,.8828;.442,-1.4649,.3672;-.5845,-.8745,1.1074;.1461,-1.8366,-.9534;-1.1035,-1.6283,-1.5057;-1.8543,-.6682,.571;-2.1335,-1.0369,-.7466;-4.4102,-.2692,-.6181;-5.6009,-.2114,-1.5531;.3883,1.1251,-.9175;1.7653,2.0263,-1.5491;2.3059,4.3213,-.6186;.743,4.5059,-1.4412;.9813,5.1854,.1817;-1.3193,3.1208,-.4914;-1.0332,2.1036,.9363;-1.0122,3.8701,1.0899;1.9255,-1.512,1.9597;2.2843,-2.5854,.5828;.9298,-2.2609,-1.5675;-2.6143,-.2169,1.1906;-4.1178,.7342,-.2857;-4.6295,-.8788,.2664;-6.4552,.2358,-1.0386;-5.878,-1.2146,-1.8827;-5.3687,.391,-2.4334; Optimization fenoxasulfone CONF75 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 35 35 32 16 16 16 16 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 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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/15_herbicides/fenoxasulfone/gas/CONF75/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 1 2 3 3 3 3 4 4 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 21 21 21 22 22 22 16 18 5 6 11 14 8 9 20 21 11 10 12 13 11 23 24 25 26 27 28 29 30 15 31 32 16 17 19 18 33 20 20 34 22 35 36 37 38 39 1.7578 1.7471 1.4698 1.4597 1.8017 1.8435 1.3684 1.4965 1.3473 1.4368 1.2735 1.5472 1.5215 1.5222 1.5 1.0921 1.0918 1.092 1.0937 1.0919 1.0938 1.0912 1.0919 1.497 1.0875 1.0919 1.3965 1.4034 1.3938 1.382 1.0823 1.4096 1.3964 1.0794 1.515 1.0967 1.0964 1.0929 1.0916 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 5 6 6 11 8 20 4 4 4 4 10 10 12 9 9 9 11 11 23 3 3 8 9 9 9 25 25 26 9 9 9 28 28 29 3 3 3 15 15 31 14 14 16 1 1 15 15 15 18 2 2 17 16 16 20 7 7 18 7 7 7 22 22 35 21 21 21 37 37 38 3 3 3 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 11 14 11 14 14 9 21 11 10 12 13 12 13 13 11 23 24 23 24 24 8 10 10 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 18 19 19 22 35 36 35 36 36 37 38 39 38 39 39 121.2161 104.7855 107.7075 110.8715 107.9715 102.7355 110.6767 119.5581 109.7339 103.6033 106.4457 106.3228 113.2384 113.1095 113.1499 100.0567 113.0429 113.4597 111.4518 111.1548 107.6327 119.6919 124.371 115.9293 110.4369 110.1196 110.3969 108.6741 108.5062 108.6544 110.0443 110.2525 110.3685 108.7605 108.7356 108.635 111.5954 105.4016 102.7672 113.8237 112.7223 109.7311 123.4054 119.3664 117.1154 121.2051 116.9068 121.8843 121.786 119.0199 119.1466 119.7743 119.6441 120.5806 120.4129 118.8421 120.7449 117.3608 124.4228 118.2162 107.146 109.3645 109.3663 111.208 111.217 108.5088 109.8386 110.5348 110.5783 108.649 108.6635 108.5234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 5 5 6 6 14 14 5 5 5 6 6 6 11 11 11 9 8 8 8 21 21 20 20 20 4 4 4 4 4 12 12 12 13 13 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 9 9 23 23 24 24 3 3 31 31 32 32 14 14 17 17 14 14 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 34 7 7 7 35 35 35 36 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 9 9 9 20 20 21 21 21 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 8 10 8 10 8 10 15 31 32 15 31 32 15 31 32 11 10 12 13 18 19 22 35 36 3 10 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 8 3 8 3 8 16 17 16 17 16 17 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 7 19 7 19 7 18 7 18 37 38 39 37 38 39 37 38 39 -162.8854 18.1665 -30.4858 150.5661 84.6469 -94.3011 -61.0587 174.9103 59.9822 166.4471 42.4161 -72.512 49.2338 -74.7972 170.2747 0.1279 -0.0734 -119.7228 119.3753 179.7992 -0.3549 -179.9365 59.4187 -59.2799 -179.1681 -0.1336 0.0008 118.6252 -118.4569 114.8924 -126.4832 -3.5653 -114.6855 3.9389 126.8567 60.6014 -179.3718 -59.3949 -52.5793 67.4476 -172.5756 177.0189 -62.9542 57.0226 -179.7568 -59.788 60.2318 -66.7135 53.2553 173.2751 63.753 -176.2782 -56.2584 179.0643 0.0804 59.2756 -119.7083 -60.7927 120.2234 -103.5382 72.4856 15.6065 -168.3697 141.4102 -42.566 -2.6831 176.5832 -178.79 0.4763 -176.1326 1.3381 0.1386 177.6092 178.4937 -1.3422 -0.8026 179.3615 179.1915 -0.43 1.724 -177.8975 0.3427 -179.5131 179.9647 0.1089 -179.3527 0.492 0.48 -179.6752 -179.9952 60.127 -60.0718 -60.5281 179.594 59.3952 60.5304 -59.3474 -179.5462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00252 0.00255 0.00300 0.00311 0.00347 0.00373 0.00861 0.01186 0.01410 0.01546 0.01687 0.01832 0.01946 0.01959 0.02203 0.02493 0.02595 0.03052 0.03157 0.03244 0.04167 0.04273 0.04364 0.04379 0.04469 0.04475 0.04539 0.04607 0.04788 0.04797 0.05139 0.06131 0.06283 0.06535 0.06725 0.08079 0.08103 0.08911 0.09947 0.10439 0.10682 0.11212 0.11814 0.12319 0.12330 0.12336 0.12550 0.12660 0.12998 0.13588 0.13693 0.14392 0.14820 0.15050 0.15338 0.15842 0.15873 0.16041 0.16503 0.16669 0.17341 0.18692 0.18901 0.19630 0.20427 0.20622 0.20796 0.22282 0.23021 0.23861 0.24271 0.24344 0.25454 0.27198 0.28277 0.29231 0.30190 0.30835 0.31706 0.31850 0.32027 0.32209 0.33133 0.33312 0.33460 0.33581 0.33670 0.33719 0.33731 0.33866 0.34143 0.34285 0.34396 0.34420 0.34819 0.35317 0.36194 0.36453 0.37003 0.39040 0.40845 0.43949 0.45480 0.48387 0.50345 0.52091 0.55111 0.55987 0.58943 0.58994 Angle between quadratic step and forces= 78.57 degrees. 1 2 0.00025934 0.00000005 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.32185 3.30158 2.77749 2.75842 3.40477 3.48372 2.58581 2.82797 2.54596 2.71514 2.40658 2.92385 2.87521 2.87657 2.83453 2.06385 2.06319 2.06366 2.06675 2.06347 2.06707 2.06206 2.06345 2.82897 2.05509 2.06345 2.63907 2.65210 2.63390 2.61154 2.04519 2.66379 2.63879 2.03986 2.86298 2.07242 2.07183 2.06529 2.06284 2.06302 2.11562 1.82885 1.87985 1.93507 1.88446 1.79307 1.93167 2.08668 1.91522 1.80822 1.85783 1.85568 1.97638 1.97413 1.97484 1.74632 1.97297 1.98025 1.94520 1.94002 1.87855 2.08902 2.17068 2.02335 1.92749 1.92195 1.92679 1.89672 1.89379 1.89638 1.92064 1.92427 1.92629 1.89823 1.89779 1.89604 1.94771 1.83961 1.79363 1.98660 1.96737 1.91517 2.15383 2.08334 2.04405 2.11543 2.04041 2.12728 2.12557 2.07729 2.07950 2.09046 2.08818 2.10453 2.10160 2.07419 2.10740 2.04833 2.17159 2.06326 1.87005 1.90877 1.90880 1.94095 1.94110 1.89384 1.91705 1.92920 1.92996 1.89628 1.89654 1.89409 -2.84289 0.31707 -0.53208 2.62787 1.47737 -1.64587 -1.06567 3.05276 1.04689 2.90505 0.74030 -1.26557 0.85929 -1.30546 2.97185 0.00223 -0.00128 -2.08956 2.08349 3.13809 -0.00619 -3.14049 1.03705 -1.03463 -3.12707 -0.00233 0.00001 2.07040 -2.06746 2.00525 -2.20755 -0.06223 -2.00164 0.06875 2.21407 1.05769 -3.13063 -1.03664 -0.91768 1.17718 -3.01201 3.08956 -1.09876 0.99523 -3.13735 -1.04350 1.05124 -1.16437 0.92948 3.02422 1.11270 -3.07664 -0.98189 3.12526 0.00140 1.03455 -2.08930 -1.06103 2.09829 -1.80708 1.26511 0.27239 -2.93861 2.46807 -0.74292 -0.04683 3.08196 -3.12047 0.00831 -3.07409 0.02335 0.00242 3.09987 3.11530 -0.02343 -0.01401 3.13045 3.12748 -0.00751 0.03009 -3.10490 0.00598 -3.13310 3.14098 0.00190 -3.13030 0.00859 0.00838 -3.13592 -3.14151 1.04941 -1.04845 -1.05642 3.13451 1.03664 1.05646 -1.03581 -3.13367 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00013 0.00000 -0.00014 -0.00000 -0.00015 0.00000 0.00002 0.00002 0.00000 0.00002 0.00003 0.00000 0.00002 0.00003 0.00023 -0.00036 -0.00041 -0.00040 0.00037 0.00041 -0.00033 -0.00034 -0.00033 -0.00011 0.00002 0.00033 0.00037 0.00037 0.00035 0.00038 0.00038 0.00035 0.00038 0.00038 0.00005 0.00006 0.00005 0.00003 0.00005 0.00003 0.00004 0.00006 0.00004 0.00009 0.00008 0.00008 0.00007 0.00006 0.00007 0.00010 0.00009 0.00009 -0.00010 -0.00024 -0.00012 -0.00026 -0.00011 -0.00025 -0.00013 -0.00007 -0.00016 -0.00010 -0.00016 -0.00010 0.00004 0.00006 -0.00002 -0.00000 -0.00005 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00012 -0.00011 -0.00011 -0.00012 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00001 -0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00013 0.00000 -0.00014 -0.00000 -0.00015 0.00000 0.00002 0.00002 0.00000 0.00002 0.00003 0.00000 0.00002 0.00003 0.00023 -0.00036 -0.00041 -0.00040 0.00037 0.00041 -0.00033 -0.00034 -0.00033 -0.00011 0.00002 0.00033 0.00037 0.00037 0.00035 0.00038 0.00038 0.00035 0.00038 0.00038 0.00005 0.00006 0.00005 0.00003 0.00005 0.00003 0.00004 0.00006 0.00004 0.00009 0.00008 0.00008 0.00007 0.00006 0.00007 0.00010 0.00009 0.00009 -0.00010 -0.00024 -0.00012 -0.00026 -0.00011 -0.00025 -0.00013 -0.00007 -0.00016 -0.00010 -0.00016 -0.00010 0.00004 0.00006 -0.00002 -0.00000 -0.00005 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00012 -0.00011 -0.00011 -0.00012 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 3.32184 3.30158 2.77747 2.75841 3.40481 3.48375 2.58582 2.82799 2.54595 2.71514 2.40658 2.92385 2.87520 2.87658 2.83454 2.06385 2.06320 2.06366 2.06675 2.06347 2.06707 2.06205 2.06345 2.82897 2.05510 2.06344 2.63907 2.65210 2.63390 2.61154 2.04519 2.66380 2.63878 2.03986 2.86298 2.07242 2.07183 2.06529 2.06285 2.06302 2.11561 1.82885 1.87987 1.93508 1.88445 1.79307 1.93167 2.08669 1.91522 1.80822 1.85782 1.85568 1.97643 1.97410 1.97483 1.74632 1.97298 1.98025 1.94522 1.93998 1.87854 2.08903 2.17068 2.02335 1.92750 1.92195 1.92678 1.89672 1.89379 1.89637 1.92063 1.92427 1.92630 1.89823 1.89780 1.89604 1.94771 1.83958 1.79364 1.98659 1.96738 1.91517 2.15383 2.08334 2.04405 2.11543 2.04041 2.12727 2.12557 2.07729 2.07950 2.09046 2.08818 2.10452 2.10161 2.07418 2.10739 2.04833 2.17159 2.06326 1.87005 1.90877 1.90880 1.94096 1.94110 1.89383 1.91704 1.92919 1.92997 1.89628 1.89654 1.89409 -2.84287 0.31693 -0.53207 2.62773 1.47736 -1.64602 -1.06567 3.05278 1.04691 2.90505 0.74032 -1.26555 0.85929 -1.30544 2.97188 0.00246 -0.00164 -2.08997 2.08310 3.13846 -0.00579 -3.14081 1.03671 -1.03496 -3.12719 -0.00231 0.00035 2.07077 -2.06710 2.00560 -2.20717 -0.06185 -2.00129 0.06913 2.21445 1.05774 -3.13056 -1.03659 -0.91765 1.17723 -3.01198 3.08961 -1.09870 0.99527 -3.13726 -1.04342 1.05133 -1.16430 0.92954 3.02429 1.11280 -3.07654 -0.98180 3.12516 0.00116 1.03444 -2.08956 -1.06114 2.09805 -1.80721 1.26504 0.27223 -2.93870 2.46791 -0.74301 -0.04679 3.08202 -3.12050 0.00831 -3.07414 0.02331 0.00243 3.09988 3.11531 -0.02343 -0.01402 3.13043 3.12748 -0.00751 0.03009 -3.10490 0.00600 -3.13311 3.14100 0.00189 -3.13032 0.00861 0.00837 -3.13589 3.14156 1.04931 -1.04856 -1.05653 3.13440 1.03654 1.05634 -1.03591 -3.13378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001137 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.314260e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 3 4 4 7 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 21 21 21 22 22 22 16 18 5 6 11 14 8 9 20 21 11 10 12 13 11 23 24 25 26 27 28 29 30 15 31 32 16 17 19 18 33 20 20 34 22 35 36 37 38 39 1.7578 1.7471 1.4698 1.4597 1.8017 1.8435 1.3684 1.4965 1.3473 1.4368 1.2735 1.5472 1.5215 1.5222 1.5 1.0921 1.0918 1.092 1.0937 1.0919 1.0938 1.0912 1.0919 1.497 1.0875 1.0919 1.3965 1.4034 1.3938 1.382 1.0823 1.4096 1.3964 1.0794 1.515 1.0967 1.0964 1.0929 1.0916 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 5 6 6 11 8 20 4 4 4 4 10 10 12 9 9 9 11 11 23 3 3 8 9 9 9 25 25 26 9 9 9 28 28 29 3 3 3 15 15 31 14 14 16 1 1 15 15 15 18 2 2 17 16 16 20 7 7 18 7 7 7 22 22 35 21 21 21 37 37 38 3 3 3 3 3 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 11 14 11 14 14 9 21 11 10 12 13 12 13 13 11 23 24 23 24 24 8 10 10 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 18 19 19 22 35 36 35 36 36 37 38 39 38 39 39 121.2161 104.7855 107.7075 110.8715 107.9715 102.7355 110.6767 119.5581 109.7339 103.6033 106.4457 106.3228 113.2384 113.1095 113.1499 100.0567 113.0429 113.4597 111.4518 111.1548 107.6327 119.6919 124.371 115.9293 110.4369 110.1196 110.3969 108.6741 108.5062 108.6544 110.0443 110.2525 110.3685 108.7605 108.7356 108.635 111.5954 105.4016 102.7672 113.8237 112.7223 109.7311 123.4054 119.3664 117.1154 121.2051 116.9068 121.8843 121.786 119.0199 119.1466 119.7743 119.6441 120.5806 120.4129 118.8421 120.7449 117.3608 124.4228 118.2162 107.146 109.3645 109.3663 111.208 111.217 108.5088 109.8386 110.5348 110.5783 108.649 108.6635 108.5234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 5 5 6 6 14 14 5 5 5 6 6 6 11 11 11 9 8 8 8 21 21 20 20 20 4 4 4 4 4 12 12 12 13 13 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 9 9 23 23 24 24 3 3 31 31 32 32 14 14 17 17 14 14 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 34 7 7 7 35 35 35 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 9 9 9 20 20 21 21 21 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 8 10 8 10 8 10 15 31 32 15 31 32 15 31 32 11 10 12 13 18 19 22 35 36 3 10 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 8 3 8 3 8 16 17 16 17 16 17 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 7 19 7 19 7 18 7 18 37 38 39 37 38 39 37 38 -162.8854 18.1665 -30.4858 150.5661 84.6469 -94.3011 -61.0587 174.9103 59.9822 166.4471 42.4161 -72.512 49.2338 -74.7972 170.2747 0.1279 -0.0734 -119.7228 119.3753 179.7992 -0.3549 -179.9365 59.4187 -59.2799 -179.1681 -0.1336 0.0008 118.6252 -118.4569 114.8924 -126.4832 -3.5653 -114.6855 3.9389 126.8567 60.6014 -179.3718 -59.3949 -52.5793 67.4476 -172.5756 177.0189 -62.9542 57.0226 -179.7568 -59.788 60.2318 -66.7135 53.2553 173.2751 63.753 -176.2782 -56.2584 179.0643 0.0804 59.2756 -119.7083 -60.7927 120.2234 -103.5382 72.4856 15.6065 -168.3697 141.4102 -42.566 -2.6831 176.5832 -178.79 0.4763 -176.1326 1.3381 0.1386 177.6092 178.4937 -1.3422 -0.8026 179.3615 179.1915 -0.43 1.724 -177.8975 0.3427 -179.5131 179.9647 0.1089 -179.3527 0.492 0.48 -179.6752 180.0048 60.127 -60.0718 -60.5281 179.594 59.3952 60.5304 -59.3474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 632 A 610 A 610 976 632 95 95 2451.5290620092 39 39 39 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 -0.0534946897 0.000000 6.272086 0.000000 4.215575 5.760617 0.000000 3.915667 7.381336 3.878973 0.000000 5.257125 5.011804 1.469784 4.735048 0.000000 4.901132 7.160218 1.459695 4.369240 2.552410 0.000000 5.117643 2.910822 6.506047 6.693462 6.332022 7.897626 0.000000 3.525796 7.048725 2.672295 1.368353 3.759174 3.033376 6.752383 0.000000 4.405420 6.470624 4.102717 1.496497 4.520588 4.964430 5.830864 2.357536 0.000000 4.294131 5.317975 2.923623 2.392196 3.057977 4.046524 5.302157 2.354204 1.547234 0.000000 3.707022 5.956459 1.801728 2.161250 2.599637 2.692752 6.046049 1.273508 2.335460 1.499971 0.000000 5.898165 7.457143 5.095435 2.417368 5.320341 5.795301 6.971550 3.380955 1.521495 2.562526 3.417558 0.000000 4.116387 6.298606 5.079949 2.416006 5.505742 6.069853 5.001268 3.376944 1.522214 2.561224 3.414742 2.540301 0.000000 3.142409 5.206018 1.843506 4.599860 2.684594 2.681377 5.677482 3.485065 4.858226 3.799046 2.847664 6.162996 5.356383 0.000000 2.753928 4.034064 2.769670 4.617569 3.175847 3.964388 4.183873 3.855668 4.519632 3.490925 3.102388 5.922329 4.654020 1.497026 0.000000 1.757848 4.515742 3.728593 4.303951 4.329219 4.832433 3.681231 3.863287 4.243686 3.655600 3.443117 5.745597 3.967773 2.548226 1.396536 0.000000 4.032491 2.712979 3.372441 5.479241 3.130445 4.710718 3.627347 4.823806 5.032550 3.790923 3.818616 6.293620 5.143729 2.504258 1.403430 2.388838 0.000000 4.525219 1.747122 4.582947 5.986796 4.235705 5.981133 2.355375 5.613512 5.282308 4.216288 4.649011 6.493778 5.063101 3.788328 2.433662 2.768744 1.381970 0.000000 2.692625 4.020516 4.867469 4.940876 5.204735 6.092660 2.427343 4.822999 4.546215 4.109877 4.359948 5.974818 3.864383 3.828683 2.439116 1.393799 2.773206 2.407948 0.000000 4.008668 2.734172 5.238548 5.760579 5.182694 6.602809 1.347264 5.631806 5.066523 4.378849 4.902326 6.349483 4.458886 4.333401 2.838456 2.421383 2.424666 1.409619 1.396386 0.000000 5.303807 4.336917 7.438543 6.970867 7.449833 8.771402 1.436789 7.234666 6.169650 5.985325 6.741356 7.284137 5.041050 6.568701 5.093587 4.240291 4.830055 3.683697 2.847106 2.406096 0.000000 6.818091 4.868928 8.757715 8.266126 8.613929 10.134143 2.375524 8.607818 7.325780 7.157294 8.060131 8.277163 6.165817 7.955183 6.463409 5.716872 6.002446 4.715612 4.331022 3.654437 1.515025 0.000000 4.022546 4.314974 3.194758 3.152741 3.154354 4.524715 4.235103 3.087397 2.215752 1.092143 2.154278 3.356527 2.603614 3.600124 2.891538 3.007466 2.971836 3.186336 3.234260 3.326114 5.005951 6.169401 0.000000 5.341575 5.444015 3.200838 3.154978 2.912879 4.257300 5.857493 3.086937 2.220575 1.091795 2.150338 2.613502 3.361312 4.396435 4.196592 4.581836 4.230719 4.646286 4.985587 5.022736 6.653774 7.698612 1.762720 0.000000 6.328486 7.835859 4.826529 2.660400 5.017309 5.335891 7.689808 3.311511 2.160520 2.759872 3.327557 1.092044 3.481820 6.161013 6.158358 6.191086 6.534289 6.914381 6.604286 6.959518 8.135018 9.161708 3.739269 2.534775 0.000000 6.501357 7.150388 5.620263 3.383940 5.584666 6.473832 6.737594 4.266950 2.157745 2.871737 4.051223 1.093677 2.817301 6.657024 6.245901 6.099732 6.389248 6.406458 6.129102 6.283294 7.073519 7.906420 3.439509 2.684258 1.775813 0.000000 6.234674 8.358136 5.929569 2.649673 6.305385 6.511026 7.581926 3.852079 2.159938 3.502477 4.186913 1.091939 2.774807 6.910082 6.674664 6.326968 7.162048 7.322578 6.515796 7.019994 7.711024 8.686798 4.248041 3.686505 1.772534 1.775509 0.000000 4.851905 5.858309 5.596237 3.382589 5.759182 6.723795 4.542923 4.259434 2.157550 2.863023 4.041562 2.822767 1.093844 5.871482 4.986800 4.365634 5.190149 4.861076 3.971300 4.244391 4.589322 5.528428 2.660954 3.439714 3.820930 2.659674 3.163550 0.000000 3.130494 5.877565 4.798035 2.648736 5.347944 5.826625 4.391530 3.297050 2.158192 2.759741 3.320059 3.479079 1.091193 4.714077 3.903123 3.016568 4.526312 4.460466 2.913810 3.729026 4.410290 5.693930 2.532753 3.743652 4.299473 3.818220 3.758295 1.776218 0.000000 4.580752 7.334116 5.921396 2.654486 6.466505 6.764768 5.806172 3.855510 2.160207 3.502038 4.189283 2.768802 1.091932 6.202660 5.576637 4.763847 6.171182 6.080952 4.644790 5.358040 5.621180 6.685890 3.677757 4.251826 3.759247 3.145057 2.555074 1.776541 1.773269 0.000000 2.659668 6.138734 2.376151 4.476953 3.554893 2.747373 6.240745 3.331485 5.041889 4.261319 3.101586 6.380758 5.489381 1.087509 2.176916 2.726301 3.428911 4.603974 4.114249 4.901500 6.952024 8.407006 4.194631 4.985653 6.389005 7.012836 6.993407 6.164382 4.782652 6.193004 0.000000 4.073072 5.282309 2.341051 5.629682 2.830713 2.932656 6.178324 4.456777 5.848923 4.666503 3.751282 7.090252 6.387568 1.091928 2.167073 3.381233 2.737231 4.093258 4.561153 4.866445 7.184990 8.507351 4.428676 5.107052 7.010412 7.533861 7.889480 6.833833 5.754818 7.266184 1.782355 0.000000 4.899057 2.835060 3.266862 6.013978 2.667562 4.527101 4.484374 5.224697 5.571922 4.163646 4.108117 6.702865 5.905762 2.686705 2.148159 3.372039 1.082268 2.130271 3.855013 3.399395 5.777878 6.844753 3.490106 4.367929 6.791157 6.770613 7.649198 5.931275 5.401097 6.958622 3.740770 2.562004 0.000000 2.780629 4.890771 5.699987 5.122877 6.155987 6.844514 2.716045 5.218720 4.792291 4.690189 4.976610 6.189585 3.820832 4.682055 3.402445 2.135285 3.852302 3.397758 1.079445 2.157830 2.549432 4.055607 3.906495 5.631946 6.933739 6.364210 6.567386 3.955575 2.819452 4.390963 4.783131 5.475031 4.934154 0.000000 4.983559 4.858609 7.207503 6.214130 7.313610 8.505836 2.076533 6.645900 5.395429 5.442922 6.269819 6.450551 4.140711 6.514679 5.104311 4.124664 5.023528 4.019448 2.797139 2.699355 1.096677 2.167974 4.566963 6.154392 7.364932 6.260096 6.784705 3.683749 3.589361 4.622916 6.827024 7.263690 6.007636 2.311836 0.000000 5.006167 4.858492 7.633056 7.249472 7.794929 8.888954 2.076320 7.429145 6.649479 6.483581 7.032809 7.880281 5.511291 6.539736 5.106228 4.131475 5.021101 4.016801 2.799783 2.698305 1.096366 2.167850 5.531277 7.254522 8.713367 7.795767 8.262021 5.246707 4.719785 6.026158 6.799662 7.128349 6.014871 2.313679 1.779916 0.000000 7.236903 5.949986 9.538053 8.697650 9.496359 10.876723 3.331440 9.148734 7.813235 7.831304 8.723408 8.727994 6.522692 8.715167 7.241510 6.348452 6.919466 5.686279 4.957422 4.514615 2.147928 1.092906 6.902089 8.428657 9.675942 8.379118 9.015978 5.916061 6.065203 6.882214 9.070804 9.325599 7.813489 4.463914 2.505684 2.505669 0.000000 7.293194 4.731509 9.132619 9.037053 8.918648 10.515232 2.630830 9.252336 8.124757 7.797882 8.628408 9.129037 7.051153 8.206503 6.713190 6.089123 6.127024 4.807238 4.744396 3.917081 2.155726 1.091610 6.758136 8.308688 9.960910 8.761076 9.605743 6.443050 6.513752 7.639771 8.703225 8.636047 6.894925 4.592605 3.073440 2.507979 1.774554 0.000000 7.278471 4.731247 8.781944 8.234054 8.503203 10.195226 2.631072 8.639397 7.140003 6.960922 8.021892 7.933855 6.046058 8.187016 6.712096 6.085051 6.129143 4.809469 4.743372 3.918046 2.156341 1.091703 5.998380 7.372260 8.811375 7.434372 8.375373 5.255564 5.751931 6.595228 8.725019 8.747903 6.888669 4.592375 2.509003 3.073708 1.774791 1.772180 0.000000 C14H17Cl2NO4S 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 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4978,.5464,2.8077;-2.9551,-2.1375,-1.6881;2.5782,-1.5585,-.1943;2.6679,2.3106,.0671;2.0505,-2.136,-1.4386;3.9265,-1.8684,.2713;-3.6834,.2065,-.1234;3.0017,1.0188,.3708;1.6612,2.3501,-1.0395;1.4282,.8572,-1.3729;2.3571,.2196,-.3826;2.3041,3.1264,-2.1792;.4266,3.035,-.4705;1.3992,-1.9734,1.1607;.0424,-1.3938,.9072;-.4439,-.2599,1.5615;-.7694,-1.9534,-.0915;-1.9967,-1.4103,-.4212;-1.6846,.294,1.251;-2.4796,-.269,.2505;-4.2229,1.3652,.5329;-5.5701,1.6497,-.099;.3954,.5398,-1.2135;1.7013,.5927,-2.3963;3.2126,2.624,-2.518;1.6106,3.2015,-3.0215;2.567,4.1345,-1.8522;-.3552,3.0926,-1.2333;.0432,2.474,.3833;.671,4.0471,-.1416;1.8681,-1.6113,2.0726;1.3992,-3.0654,1.1547;-.4058,-2.8092,-.6453;-2.0168,1.1651,1.795;-3.5365,2.2103,.4011;-4.3227,1.1619,1.6056;-6.0218,2.5275,.37;-6.2418,.7993,.0323;-5.4596,1.8427,-1.1678; 0.2950038 0.1650165 0.1436522 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= 610 RedAO= T EigKep= 1.06D-06 NBF= 610 NBsUse= 608 1.00D-06 EigRej= 6.82D-07 NBFU= 608 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= 625 625 625 625 625 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2218.20965921375 -2218.20965921392 -0.000000000175 -2218.20965921 2 2.211921797448e+03 -1.013437331226e+04 3.252766288275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245911889 LenY= 4245511833 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12057 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= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.52% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 2.50D+02 7.23D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 6.80D+01 1.53D+00. 117 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 6.72D-01 6.41D-02. 117 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 3.27D-03 3.78D-03. 117 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 1.27D-05 2.49D-04. 108 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 2.54D-08 1.05D-05. 53 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 3.37D-11 4.35D-07. 4 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 4.46D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 750 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.786 -12.227 228.981 22.162 14.822 198.889 374.997 -13.964 353.390 59.535 52.119 332.324 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99763.300S 2022-11-15T00:40:21.000 -101.57593 -101.56804 -89.06148 -19.18942 -19.18837 -19.12699 -19.12621 -14.40083 -10.28097 -10.26981 -10.26306 -10.25945 -10.25885 -10.24881 -10.23349 -10.22675 -10.21544 -10.21527 -10.21145 -10.18883 -10.18532 -10.18358 -9.49084 -9.48253 -8.12567 -7.25545 -7.24738 -7.24562 -7.24524 -7.23736 -7.23674 -6.08802 -6.08760 -6.08679 -1.13403 -1.12008 -1.10793 -1.01784 -0.93187 -0.89853 -0.89602 -0.85050 -0.84384 -0.82911 -0.79856 -0.76370 -0.73631 -0.73598 -0.72094 -0.68970 -0.67570 -0.63484 -0.62562 -0.61813 -0.56909 -0.56697 -0.54411 -0.52892 -0.51945 -0.51491 -0.51245 -0.49246 -0.49123 -0.48371 -0.47503 -0.46122 -0.46045 -0.45257 -0.44749 -0.43955 -0.43355 -0.42992 -0.42734 -0.41435 -0.41350 -0.40882 -0.40508 -0.40127 -0.39861 -0.38926 -0.37553 -0.37066 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2.44776 2.45275 2.46100 2.48116 2.48509 2.49542 2.49862 2.50939 2.51851 2.52290 2.52863 2.53387 2.54422 2.54636 2.56480 2.56949 2.57932 2.58852 2.60344 2.60884 2.61491 2.62875 2.63283 2.64464 2.66194 2.67208 2.69007 2.69719 2.72047 2.72578 2.73826 2.75149 2.75357 2.77305 2.78240 2.79482 2.80530 2.81108 2.81728 2.82422 2.83588 2.84775 2.85656 2.88305 2.90141 2.90557 2.90998 2.92151 2.92768 2.94760 2.96462 2.96943 2.99441 3.00002 3.02120 3.03484 3.03674 3.04636 3.05223 3.06572 3.07519 3.08893 3.09446 3.10943 3.12429 3.17301 3.20779 3.21692 3.22321 3.22542 3.25895 3.27138 3.27420 3.28969 3.36218 3.38185 3.40571 3.48298 3.49456 3.53314 3.54077 3.58475 3.60917 3.68447 3.73390 3.75340 3.77098 3.77392 3.78511 3.79107 3.79466 3.80594 3.82619 3.83548 3.89903 3.95008 3.96136 4.03900 4.09616 4.13016 4.17844 4.23973 4.29993 4.30370 4.31126 4.38059 4.67331 4.81765 5.03548 5.04705 5.08051 5.11281 5.12034 5.13504 5.17883 5.31121 5.37406 5.39233 5.78984 5.79645 8.18372 9.80302 9.84116 17.37303 17.44104 17.57314 23.53001 23.72237 23.83450 23.84629 23.87020 23.87992 23.90140 23.92337 23.95237 23.95331 23.96998 24.00879 24.05261 24.10995 25.87570 26.04852 26.20072 26.31323 26.71828 26.88389 35.52380 49.87251 49.92057 49.92976 49.95232 189.30472 215.80052 215.84793 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 Cl Cl S O O O O 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 H H H H -0.294951 0.398052 0.901749 0.176759 -0.210979 -0.005398 -0.032100 -0.054675 -0.158139 -0.568833 -0.257584 -0.318501 -0.654481 -1.129913 0.460553 1.421170 -1.208299 1.126767 -0.571654 -1.409353 -0.003247 -0.605837 0.205473 0.207187 0.167461 0.150921 0.159164 0.150411 0.164050 0.160453 0.273305 0.257966 0.176046 0.152263 0.156753 0.158999 0.150489 0.155386 0.152569 -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 Cl Cl S O O O O N C C C C C C C C C C C C C C -0.294951 0.398052 0.901749 0.176759 -0.210979 -0.005398 -0.032100 -0.054675 -0.158139 -0.156173 -0.257584 0.159044 -0.179568 -0.598643 0.460553 1.421170 -1.032253 1.126767 -0.419391 -1.409353 0.312505 -0.147393 -0.00000 -2.58858979e+00 1.64875678e+00 1.45084107e-01 2.61785620e+02 -1.22274147e+01 2.28981476e+02 2.21624924e+01 1.48219288e+01 1.98889025e+02 -3.8793 -0.0021 -0.0020 -0.0018 0.9570 3.1048 14.8916 25.4427 30.4982 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8870 25.4374 30.4959 53.7387 58.2040 63.2930 87.4201 106.3902 111.7667 118.1582 143.1600 189.1195 201.0216 218.7472 227.2429 232.7021 243.3046 257.0757 267.5934 274.0767 292.9756 313.8176 329.8175 347.3405 348.8863 370.4196 378.1453 395.6738 440.8803 451.6067 460.3087 503.9353 518.9118 536.5458 542.8200 551.8726 597.2249 638.6135 655.5364 708.4923 723.5873 739.0897 766.9371 817.6547 829.0622 835.1112 859.1913 900.7835 912.3280 923.9734 925.7081 932.2572 962.9440 977.7053 980.9492 986.2650 1028.9633 1058.0533 1078.9572 1101.8697 1134.0265 1136.3736 1136.6164 1156.1702 1176.9639 1179.7860 1221.8877 1255.9668 1267.1612 1286.4953 1288.6140 1298.4390 1300.7620 1313.8043 1325.8886 1339.8259 1393.8751 1407.0581 1408.1745 1423.2508 1433.9359 1462.2681 1476.8017 1484.0564 1487.6714 1488.1167 1497.8564 1502.7115 1511.7229 1512.8532 1530.4941 1580.0227 1631.1652 1641.3024 3000.2239 3029.7581 3034.2823 3039.7326 3041.2759 3059.0428 3074.8009 3094.9978 3099.5260 3104.4353 3109.6483 3112.6662 3118.0474 3121.5120 3156.2162 3202.5302 3225.5522 6.8274 4.0854 4.5101 2.9909 9.9710 7.4863 7.3861 1.6863 6.1290 5.1038 6.1123 8.2938 11.2225 7.6375 6.9704 1.0956 4.0010 1.2281 1.3579 3.0547 3.5932 3.7016 12.3273 4.2644 3.0843 3.8706 4.3624 6.6282 2.2841 3.1894 3.1315 5.8259 9.5137 5.5393 4.9669 5.5163 5.7384 4.8808 8.4614 4.3933 6.8150 4.4904 6.7505 4.0257 3.9160 1.3530 1.2167 1.8449 1.5602 2.7084 1.7780 4.8344 1.3577 5.5836 5.2820 1.8766 1.3580 4.1652 7.6670 3.1079 2.0237 1.3248 2.2038 1.4497 1.5181 2.5196 1.9490 1.8822 2.4917 5.1244 2.3454 1.4685 3.4198 1.0992 2.1656 5.1627 3.5936 1.4327 1.2936 1.2331 1.3382 1.1176 1.0499 1.0368 1.0753 1.0549 1.0737 1.0560 1.0734 1.4688 1.7133 7.9617 6.7446 9.9870 1.0554 1.0352 1.0360 1.0352 1.1085 1.0595 1.0630 1.1056 1.1014 1.1013 1.1017 1.1033 1.1040 1.1022 1.1031 1.0919 1.0907 0.0009 0.0016 0.0025 0.0051 0.0199 0.0177 0.0333 0.0112 0.0451 0.0420 0.0738 0.1748 0.2672 0.2153 0.2121 0.0350 0.1395 0.0478 0.0573 0.1352 0.1817 0.2148 0.7901 0.3031 0.2212 0.3129 0.3675 0.6114 0.2616 0.3832 0.3909 0.8717 1.5093 0.9395 0.8623 0.9899 1.2059 1.1728 2.1423 1.2993 2.1023 1.4452 2.3394 1.5857 1.5858 0.5559 0.5292 0.8820 0.7651 1.3623 0.8977 2.4755 0.7418 3.1447 2.9946 1.0755 0.8471 2.7473 5.2588 2.2232 1.5334 1.0080 1.6775 1.1418 1.2390 2.0662 1.7144 1.7493 2.3573 4.9970 2.2946 1.4587 3.4092 1.1179 2.2431 5.4604 4.1136 1.6712 1.5114 1.4717 1.6212 1.4080 1.3491 1.3454 1.4021 1.3764 1.4193 1.4050 1.4452 1.9806 2.3646 11.7107 10.5731 15.8513 5.5974 5.5990 5.6200 5.6359 6.0411 5.8416 5.9212 6.2400 6.2341 6.2535 6.2765 6.2979 6.3238 6.3278 6.4742 6.5982 6.6858 0.4522 0.0839 2.2726 2.1285 1.6527 0.3332 0.1885 1.7658 1.9126 0.7273 2.8742 0.2039 1.9588 3.2140 0.8118 0.0475 0.2543 0.4879 0.6442 0.4080 2.1459 3.4919 2.3136 3.8575 6.6149 1.6165 1.1285 2.6749 7.6253 3.9687 1.9787 39.2177 53.8074 21.8338 27.6801 0.2396 6.2559 3.9801 33.3905 18.6688 4.6237 22.9381 15.8818 40.5703 0.0651 15.1559 3.2916 19.2670 47.9354 10.1213 3.4440 13.2052 1.4303 98.8768 18.3643 2.0294 0.2615 110.4575 168.1806 86.2908 34.3347 8.7442 1.4864 49.7389 3.7791 20.4494 1.4627 77.9646 4.0966 82.1195 19.0437 31.6353 268.9447 0.8866 22.0667 48.6111 50.8372 7.4420 12.6893 4.1697 50.4189 8.7884 0.9261 8.4492 5.9699 4.0950 5.9112 6.9787 4.5996 144.9769 85.7508 5.2376 81.8354 40.2133 24.5357 10.3532 14.5383 16.7005 22.7587 2.4414 2.9594 2.3220 2.0093 19.3307 17.1950 14.3497 21.2495 17.2476 0.9613 1.5974 0.7114 -0.01 0.11 -0.12 -0.08 -0.13 0.07 -0.03 0.00 -0.03 0.21 -0.01 0.03 -0.07 0.05 -0.03 -0.04 -0.07 -0.05 -0.07 -0.07 -0.01 0.14 -0.03 -0.01 0.14 0.07 0.09 0.05 0.09 0.06 0.06 0.02 0.01 0.11 0.07 0.08 0.21 0.11 0.18 -0.03 0.04 -0.02 -0.03 0.02 -0.03 -0.03 0.05 -0.07 -0.04 -0.03 0.01 -0.06 -0.06 0.02 -0.04 0.02 -0.07 -0.06 -0.03 -0.02 -0.09 -0.06 -0.03 -0.11 -0.12 -0.00 0.04 0.14 0.10 0.00 0.10 0.05 0.07 0.04 0.01 0.07 0.13 0.12 0.18 0.05 0.09 0.16 0.16 0.23 0.23 0.11 0.19 0.27 0.09 0.20 -0.02 0.05 -0.03 -0.02 0.04 0.00 -0.05 -0.05 0.04 -0.04 0.04 -0.10 -0.11 -0.05 -0.08 -0.05 -0.03 -0.02 -0.12 -0.12 -0.02 -0.09 -0.14 0.05 -0.15 -0.16 -0.01 -0.03 0.02 0.00 0.01 0.08 -0.06 0.02 -0.01 0.03 0.00 -0.01 0.00 0.04 -0.03 0.02 0.00 -0.02 0.06 -0.04 0.00 0.03 -0.01 -0.01 0.03 0.07 -0.02 -0.06 0.10 -0.02 -0.07 0.04 -0.02 -0.01 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Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17Cl2NO4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1250999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fenoxasu #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 fenoxasulfone CONF75 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 35 35 32 16 16 16 16 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 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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1.093844 5.871482 4.986800 4.365634 5.190149 4.861076 3.971300 4.244391 4.589322 5.528428 2.660954 3.439714 3.820930 2.659674 3.163550 0.000000 3.130494 5.877565 4.798035 2.648736 5.347944 5.826625 4.391530 3.297050 2.158192 2.759741 3.320059 3.479079 1.091193 4.714077 3.903123 3.016568 4.526312 4.460466 2.913810 3.729026 4.410290 5.693930 2.532753 3.743652 4.299473 3.818220 3.758295 1.776218 0.000000 4.580752 7.334116 5.921396 2.654486 6.466505 6.764768 5.806172 3.855510 2.160207 3.502038 4.189283 2.768802 1.091932 6.202660 5.576637 4.763847 6.171182 6.080952 4.644790 5.358040 5.621180 6.685890 3.677757 4.251826 3.759247 3.145057 2.555074 1.776541 1.773269 0.000000 2.659668 6.138734 2.376151 4.476953 3.554893 2.747373 6.240745 3.331485 5.041889 4.261319 3.101586 6.380758 5.489381 1.087509 2.176916 2.726301 3.428911 4.603974 4.114249 4.901500 6.952024 8.407006 4.194631 4.985653 6.389005 7.012836 6.993407 6.164382 4.782652 6.193004 0.000000 4.073072 5.282309 2.341051 5.629682 2.830713 2.932656 6.178324 4.456777 5.848923 4.666503 3.751282 7.090252 6.387568 1.091928 2.167073 3.381233 2.737231 4.093258 4.561153 4.866445 7.184990 8.507351 4.428676 5.107052 7.010412 7.533861 7.889480 6.833833 5.754818 7.266184 1.782355 0.000000 4.899057 2.835060 3.266862 6.013978 2.667562 4.527101 4.484374 5.224697 5.571922 4.163646 4.108117 6.702865 5.905762 2.686705 2.148159 3.372039 1.082268 2.130271 3.855013 3.399395 5.777878 6.844753 3.490106 4.367929 6.791157 6.770613 7.649198 5.931275 5.401097 6.958622 3.740770 2.562004 0.000000 2.780629 4.890771 5.699987 5.122877 6.155987 6.844514 2.716045 5.218720 4.792291 4.690189 4.976610 6.189585 3.820832 4.682055 3.402445 2.135285 3.852302 3.397758 1.079445 2.157830 2.549432 4.055607 3.906495 5.631946 6.933739 6.364210 6.567386 3.955575 2.819452 4.390963 4.783131 5.475031 4.934154 0.000000 4.983559 4.858609 7.207503 6.214130 7.313610 8.505836 2.076533 6.645900 5.395429 5.442922 6.269819 6.450551 4.140711 6.514679 5.104311 4.124664 5.023528 4.019448 2.797139 2.699355 1.096677 2.167974 4.566963 6.154392 7.364932 6.260096 6.784705 3.683749 3.589361 4.622916 6.827024 7.263690 6.007636 2.311836 0.000000 5.006167 4.858492 7.633056 7.249472 7.794929 8.888954 2.076320 7.429145 6.649479 6.483581 7.032809 7.880281 5.511291 6.539736 5.106228 4.131475 5.021101 4.016801 2.799783 2.698305 1.096366 2.167850 5.531277 7.254522 8.713367 7.795767 8.262021 5.246707 4.719785 6.026158 6.799662 7.128349 6.014871 2.313679 1.779916 0.000000 7.236903 5.949986 9.538053 8.697650 9.496359 10.876723 3.331440 9.148734 7.813235 7.831304 8.723408 8.727994 6.522692 8.715167 7.241510 6.348452 6.919466 5.686279 4.957422 4.514615 2.147928 1.092906 6.902089 8.428657 9.675942 8.379118 9.015978 5.916061 6.065203 6.882214 9.070804 9.325599 7.813489 4.463914 2.505684 2.505669 0.000000 7.293194 4.731509 9.132619 9.037053 8.918648 10.515232 2.630830 9.252336 8.124757 7.797882 8.628408 9.129037 7.051153 8.206503 6.713190 6.089123 6.127024 4.807238 4.744396 3.917081 2.155726 1.091610 6.758136 8.308688 9.960910 8.761076 9.605743 6.443050 6.513752 7.639771 8.703225 8.636047 6.894925 4.592605 3.073440 2.507979 1.774554 0.000000 7.278471 4.731247 8.781944 8.234054 8.503203 10.195226 2.631072 8.639397 7.140003 6.960922 8.021892 7.933855 6.046058 8.187016 6.712096 6.085051 6.129143 4.809469 4.743372 3.918046 2.156341 1.091703 5.998380 7.372260 8.811375 7.434372 8.375373 5.255564 5.751931 6.595228 8.725019 8.747903 6.888669 4.592375 2.509003 3.073708 1.774791 1.772180 0.000000 C14H17Cl2NO4S 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 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4978,.5464,2.8077;-2.9551,-2.1375,-1.6881;2.5782,-1.5585,-.1943;2.6679,2.3106,.0671;2.0505,-2.136,-1.4386;3.9265,-1.8684,.2713;-3.6834,.2065,-.1234;3.0017,1.0188,.3708;1.6612,2.3501,-1.0395;1.4282,.8572,-1.3729;2.3571,.2196,-.3826;2.3041,3.1264,-2.1792;.4266,3.035,-.4705;1.3992,-1.9734,1.1607;.0424,-1.3938,.9072;-.4439,-.2599,1.5615;-.7694,-1.9534,-.0915;-1.9967,-1.4103,-.4212;-1.6846,.294,1.251;-2.4796,-.269,.2505;-4.2229,1.3652,.5329;-5.5701,1.6497,-.099;.3954,.5398,-1.2135;1.7013,.5927,-2.3963;3.2126,2.624,-2.518;1.6106,3.2015,-3.0215;2.567,4.1345,-1.8522;-.3552,3.0926,-1.2333;.0432,2.474,.3833;.671,4.0471,-.1416;1.8681,-1.6113,2.0726;1.3992,-3.0654,1.1547;-.4058,-2.8092,-.6453;-2.0168,1.1651,1.795;-3.5365,2.2103,.4011;-4.3227,1.1619,1.6056;-6.0218,2.5275,.37;-6.2418,.7993,.0323;-5.4596,1.8427,-1.1678; 0.2950038 0.1650165 0.1436522 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= 610 RedAO= T EigKep= 1.06D-06 NBF= 610 NBsUse= 608 1.00D-06 EigRej= 6.82D-07 NBFU= 608 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= 625 625 625 625 625 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2218.20965921377 -2218.20965921399 -0.000000000216 -2218.20965921 2 2.211921797489e+03 -1.013437331263e+04 3.252766288612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245911889 LenY= 4245511833 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. PT1246.600S 2022-11-15T00:41:14.000 -101.57593 -101.56804 -89.06148 -19.18942 -19.18837 -19.12699 -19.12621 -14.40083 -10.28097 -10.26981 -10.26306 -10.25945 -10.25885 -10.24881 -10.23349 -10.22675 -10.21544 -10.21527 -10.21145 -10.18883 -10.18532 -10.18358 -9.49084 -9.48253 -8.12567 -7.25545 -7.24738 -7.24562 -7.24524 -7.23736 -7.23674 -6.08802 -6.08760 -6.08679 -1.13403 -1.12008 -1.10793 -1.01784 -0.93187 -0.89853 -0.89602 -0.85050 -0.84384 -0.82911 -0.79856 -0.76370 -0.73631 -0.73598 -0.72094 -0.68970 -0.67570 -0.63484 -0.62562 -0.61813 -0.56909 -0.56697 -0.54411 -0.52892 -0.51945 -0.51491 -0.51245 -0.49246 -0.49123 -0.48371 -0.47503 -0.46122 -0.46045 -0.45257 -0.44749 -0.43955 -0.43355 -0.42992 -0.42734 -0.41435 -0.41350 -0.40882 -0.40508 -0.40127 -0.39861 -0.38926 -0.37553 -0.37066 -0.36905 -0.35863 -0.34742 -0.34100 -0.33547 -0.33231 -0.32843 -0.32179 -0.31674 -0.30778 -0.27789 -0.27517 -0.25275 -0.05990 -0.05030 -0.04905 -0.01940 -0.01380 -0.00294 -0.00014 0.00432 0.01218 0.01759 0.02048 0.02566 0.03032 0.03411 0.03744 0.04031 0.04211 0.04584 0.05020 0.05265 0.05459 0.05886 0.06002 0.06333 0.07096 0.07268 0.07608 0.07909 0.08243 0.08549 0.08828 0.09082 0.09306 0.09444 0.09776 0.09904 0.10295 0.10700 0.11151 0.11696 0.11843 0.11905 0.12221 0.12975 0.13168 0.13329 0.13686 0.14093 0.14320 0.14392 0.14756 0.14865 0.15075 0.15807 0.16034 0.16289 0.16411 0.16530 0.17192 0.17336 0.17748 0.17917 0.18380 0.18581 0.18958 0.19272 0.19573 0.20027 0.20363 0.20517 0.20616 0.21176 0.21236 0.21968 0.22132 0.22198 0.22541 0.22657 0.22879 0.23019 0.23572 0.24151 0.24350 0.24694 0.24996 0.25060 0.25526 0.25768 0.26113 0.26357 0.26966 0.27443 0.27644 0.27950 0.28351 0.28737 0.28778 0.29393 0.29583 0.29989 0.30568 0.30861 0.31521 0.31648 0.32139 0.32404 0.32623 0.33401 0.33977 0.34177 0.34803 0.34941 0.35350 0.35628 0.35986 0.36946 0.37140 0.37510 0.37626 0.38087 0.38713 0.39393 0.39978 0.40002 0.40722 0.41524 0.42339 0.42566 0.44216 0.45399 0.45499 0.45755 0.46315 0.46823 0.47361 0.48000 0.49033 0.49254 0.49402 0.49908 0.50115 0.50588 0.50982 0.51891 0.52501 0.53563 0.54077 0.54536 0.54936 0.55285 0.55713 0.56368 0.57738 0.58118 0.58934 0.59469 0.59745 0.60501 0.61204 0.61591 0.62200 0.62660 0.62865 0.63242 0.64063 0.64486 0.64738 0.65084 0.66067 0.66548 0.66975 0.67569 0.68120 0.68641 0.69293 0.69694 0.70453 0.70815 0.71404 0.71598 0.72121 0.72768 0.73862 0.74442 0.74583 0.75090 0.75843 0.76479 0.77593 0.79466 0.80220 0.80789 0.82278 0.82715 0.83308 0.83604 0.85400 0.86782 0.87001 0.87639 0.88217 0.88336 0.89302 0.89685 0.91248 0.91889 0.92644 0.93155 0.94501 0.95058 0.95318 0.95891 0.96207 0.97200 0.98291 0.98584 0.99626 1.00149 1.00364 1.00892 1.01686 1.02561 1.03034 1.03880 1.04703 1.05914 1.06861 1.07919 1.08917 1.09478 1.09792 1.11620 1.12443 1.14264 1.14731 1.16546 1.16867 1.17999 1.19858 1.20187 1.21008 1.22500 1.22959 1.23947 1.24761 1.25658 1.25872 1.26547 1.27368 1.28231 1.28818 1.29909 1.30102 1.31877 1.32473 1.33723 1.36138 1.36829 1.39858 1.41495 1.41601 1.42545 1.43480 1.43784 1.44788 1.46029 1.47123 1.47961 1.48363 1.49643 1.50540 1.50699 1.51883 1.52772 1.53518 1.54285 1.55069 1.55228 1.56583 1.57394 1.57908 1.59070 1.60157 1.60992 1.61737 1.62159 1.62722 1.62907 1.63684 1.64699 1.65336 1.65517 1.66513 1.67530 1.68860 1.70167 1.70506 1.71111 1.72716 1.73729 1.73992 1.74573 1.75823 1.77121 1.78010 1.79343 1.79855 1.81509 1.81895 1.84776 1.85324 1.85649 1.87737 1.88103 1.88328 1.89626 1.90598 1.91586 1.92147 1.92923 1.95072 1.96284 1.96955 1.97763 1.98195 1.98945 2.00298 2.01491 2.02636 2.03074 2.05411 2.07577 2.09147 2.09445 2.10797 2.12447 2.14305 2.15383 2.16813 2.17790 2.18460 2.19944 2.22475 2.22910 2.23943 2.26872 2.27559 2.28498 2.29662 2.29823 2.31855 2.33034 2.33970 2.34732 2.38214 2.38828 2.40109 2.44041 2.44465 2.44776 2.45275 2.46100 2.48116 2.48509 2.49542 2.49862 2.50939 2.51851 2.52290 2.52863 2.53387 2.54422 2.54636 2.56480 2.56949 2.57932 2.58852 2.60344 2.60884 2.61491 2.62875 2.63283 2.64464 2.66194 2.67208 2.69007 2.69719 2.72047 2.72578 2.73826 2.75149 2.75357 2.77305 2.78240 2.79482 2.80530 2.81108 2.81728 2.82422 2.83588 2.84775 2.85656 2.88305 2.90141 2.90557 2.90998 2.92151 2.92768 2.94760 2.96462 2.96943 2.99441 3.00002 3.02120 3.03484 3.03674 3.04636 3.05223 3.06572 3.07519 3.08893 3.09446 3.10943 3.12429 3.17301 3.20779 3.21692 3.22321 3.22542 3.25895 3.27138 3.27420 3.28969 3.36218 3.38185 3.40571 3.48298 3.49456 3.53314 3.54077 3.58475 3.60917 3.68447 3.73390 3.75340 3.77098 3.77392 3.78511 3.79107 3.79466 3.80594 3.82619 3.83548 3.89903 3.95008 3.96136 4.03900 4.09616 4.13016 4.17844 4.23973 4.29993 4.30370 4.31126 4.38059 4.67331 4.81765 5.03548 5.04705 5.08051 5.11281 5.12034 5.13504 5.17883 5.31121 5.37406 5.39233 5.78984 5.79645 8.18372 9.80302 9.84116 17.37303 17.44104 17.57314 23.53001 23.72237 23.83450 23.84629 23.87020 23.87992 23.90140 23.92337 23.95237 23.95331 23.96998 24.00879 24.05261 24.10995 25.87570 26.04852 26.20072 26.31323 26.71828 26.88389 35.52380 49.87251 49.92057 49.92976 49.95232 189.30472 215.80052 215.84793 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 Cl Cl S O O O O 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 H H H H -0.294951 0.398052 0.901749 0.176759 -0.210979 -0.005398 -0.032100 -0.054675 -0.158139 -0.568833 -0.257584 -0.318501 -0.654481 -1.129913 0.460553 1.421170 -1.208299 1.126767 -0.571654 -1.409353 -0.003247 -0.605837 0.205473 0.207187 0.167461 0.150921 0.159164 0.150411 0.164050 0.160453 0.273305 0.257966 0.176046 0.152263 0.156753 0.158999 0.150489 0.155386 0.152569 -0.00000 -6.5795 4.1907 0.3688 7.8095 -167.3258 -148.3717 -152.4469 -2.9380 -8.0828 -10.9310 -11.2777 7.6764 3.6013 -2.9380 -8.0828 -10.9310 -155.8990 11.8250 -7.1681 -24.9165 67.7020 2.6806 5.5256 13.3926 4.7621 -25.4148 -6371.3056 -2871.5028 -1704.5253 -45.7291 -118.2506 5.4462 -30.9127 41.6119 10.1858 -1595.4881 -1299.3847 -773.5825 -11.9593 7.4196 17.0719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction fenoxasulfone CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.2096592 RMSD=5.993e-10 Dipole=-3.0083724,0.5641873,-0.2676445 Quadrupole=-3.1965849,9.3824048,-6.1858199,-3.0651686,-4.7970479,-7.8287993 PG=C01 [X(C14H17Cl2N1O4S1)] 0 -0.3228971252 -0.3388443484 2.7611211435 0 -1.4081823448 -2.0924551506 -3.1622284501 0 2.9873555671 -0.3944375291 0.1514836946 0 1.4345470631 2.9099695385 1.4614885647 0 3.0006204265 -0.6002284991 -1.3037611904 0 4.2224431666 -0.411874203 0.9292787731 0 -3.3257553954 -0.8636152146 -1.349563995 0 2.1992610482 1.7757968029 1.4969025281 0 0.7417637344 3.0391464099 0.1413118515 0 1.2103458264 1.7882609094 -0.6394886297 0 2.101348619 1.1563818364 0.388497798 0 1.2239824528 4.3452854342 -0.4722124325 0 -0.7510206497 3.0330524455 0.4391245416 0 1.8370266757 -1.6355635072 0.882828849 0 0.4420229565 -1.4648765405 0.3671562908 0 -0.5844957869 -0.8744857145 1.1074334871 0 0.1461171172 -1.8366499331 -0.9533894346 0 -1.1034536938 -1.6283359448 -1.5056745458 0 -1.8542710748 -0.6681504732 0.5709884301 0 -2.1334966377 -1.0369068893 -0.7465647049 0 -4.4102053781 -0.2691794132 -0.6181433177 0 -5.6009170516 -0.2114475977 -1.55311568 0 0.3883356363 1.125080231 -0.9174585412 0 1.7652961553 2.0262992787 -1.5490953906 0 2.3059080032 4.3212831149 -0.6185721866 0 0.7430072634 4.5059225516 -1.4412268217 0 0.9812520647 5.1853855604 0.1817337474 0 -1.3193177526 3.120838288 -0.491373927 0 -1.0332049261 2.1036117491 0.9363305372 0 -1.0121573816 3.8700943607 1.0898805713 0 1.9254780112 -1.5120109706 1.9596703219 0 2.2843470069 -2.5853937551 0.5827715912 0 0.9297823086 -2.2609351891 -1.5675185524 0 -2.6143004437 -0.2169031367 1.1906120867 0 -4.1177982887 0.7341621123 -0.285719944 0 -4.6294534472 -0.878756069 0.2663711611 0 -6.4551509734 0.2357883738 -1.038618675 0 -5.8779915265 -1.2145634616 -1.8826617812 0 -5.3687144713 0.391032206 -2.4334087125 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17Cl2NO4S)] 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 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3229,-.3388,2.7611;-1.4082,-2.0925,-3.1622;2.9874,-.3944,.1515;1.4345,2.91,1.4615;3.0006,-.6002,-1.3038;4.2224,-.4119,.9293;-3.3258,-.8636,-1.3496;2.1993,1.7758,1.4969;.7418,3.0391,.1413;1.2103,1.7883,-.6395;2.1013,1.1564,.3885;1.224,4.3453,-.4722;-.751,3.0331,.4391;1.837,-1.6356,.8828;.442,-1.4649,.3672;-.5845,-.8745,1.1074;.1461,-1.8366,-.9534;-1.1035,-1.6283,-1.5057;-1.8543,-.6682,.571;-2.1335,-1.0369,-.7466;-4.4102,-.2692,-.6181;-5.6009,-.2114,-1.5531;.3883,1.1251,-.9175;1.7653,2.0263,-1.5491;2.3059,4.3213,-.6186;.743,4.5059,-1.4412;.9813,5.1854,.1817;-1.3193,3.1208,-.4914;-1.0332,2.1036,.9363;-1.0122,3.8701,1.0899;1.9255,-1.512,1.9597;2.2843,-2.5854,.5828;.9298,-2.2609,-1.5675;-2.6143,-.2169,1.1906;-4.1178,.7342,-.2857;-4.6295,-.8788,.2664;-6.4552,.2358,-1.0386;-5.878,-1.2146,-1.8827;-5.3687,.391,-2.4334; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fenoxasu #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 fenoxasulfone CONF75 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 35 35 32 16 16 16 16 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 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 632 A 610 A 610 976 632 95 95 2451.5290620092 39 39 39 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 -0.0534946897 0.000000 6.272086 0.000000 4.215575 5.760617 0.000000 3.915667 7.381336 3.878973 0.000000 5.257125 5.011804 1.469784 4.735048 0.000000 4.901132 7.160218 1.459695 4.369240 2.552410 0.000000 5.117643 2.910822 6.506047 6.693462 6.332022 7.897626 0.000000 3.525796 7.048725 2.672295 1.368353 3.759174 3.033376 6.752383 0.000000 4.405420 6.470624 4.102717 1.496497 4.520588 4.964430 5.830864 2.357536 0.000000 4.294131 5.317975 2.923623 2.392196 3.057977 4.046524 5.302157 2.354204 1.547234 0.000000 3.707022 5.956459 1.801728 2.161250 2.599637 2.692752 6.046049 1.273508 2.335460 1.499971 0.000000 5.898165 7.457143 5.095435 2.417368 5.320341 5.795301 6.971550 3.380955 1.521495 2.562526 3.417558 0.000000 4.116387 6.298606 5.079949 2.416006 5.505742 6.069853 5.001268 3.376944 1.522214 2.561224 3.414742 2.540301 0.000000 3.142409 5.206018 1.843506 4.599860 2.684594 2.681377 5.677482 3.485065 4.858226 3.799046 2.847664 6.162996 5.356383 0.000000 2.753928 4.034064 2.769670 4.617569 3.175847 3.964388 4.183873 3.855668 4.519632 3.490925 3.102388 5.922329 4.654020 1.497026 0.000000 1.757848 4.515742 3.728593 4.303951 4.329219 4.832433 3.681231 3.863287 4.243686 3.655600 3.443117 5.745597 3.967773 2.548226 1.396536 0.000000 4.032491 2.712979 3.372441 5.479241 3.130445 4.710718 3.627347 4.823806 5.032550 3.790923 3.818616 6.293620 5.143729 2.504258 1.403430 2.388838 0.000000 4.525219 1.747122 4.582947 5.986796 4.235705 5.981133 2.355375 5.613512 5.282308 4.216288 4.649011 6.493778 5.063101 3.788328 2.433662 2.768744 1.381970 0.000000 2.692625 4.020516 4.867469 4.940876 5.204735 6.092660 2.427343 4.822999 4.546215 4.109877 4.359948 5.974818 3.864383 3.828683 2.439116 1.393799 2.773206 2.407948 0.000000 4.008668 2.734172 5.238548 5.760579 5.182694 6.602809 1.347264 5.631806 5.066523 4.378849 4.902326 6.349483 4.458886 4.333401 2.838456 2.421383 2.424666 1.409619 1.396386 0.000000 5.303807 4.336917 7.438543 6.970867 7.449833 8.771402 1.436789 7.234666 6.169650 5.985325 6.741356 7.284137 5.041050 6.568701 5.093587 4.240291 4.830055 3.683697 2.847106 2.406096 0.000000 6.818091 4.868928 8.757715 8.266126 8.613929 10.134143 2.375524 8.607818 7.325780 7.157294 8.060131 8.277163 6.165817 7.955183 6.463409 5.716872 6.002446 4.715612 4.331022 3.654437 1.515025 0.000000 4.022546 4.314974 3.194758 3.152741 3.154354 4.524715 4.235103 3.087397 2.215752 1.092143 2.154278 3.356527 2.603614 3.600124 2.891538 3.007466 2.971836 3.186336 3.234260 3.326114 5.005951 6.169401 0.000000 5.341575 5.444015 3.200838 3.154978 2.912879 4.257300 5.857493 3.086937 2.220575 1.091795 2.150338 2.613502 3.361312 4.396435 4.196592 4.581836 4.230719 4.646286 4.985587 5.022736 6.653774 7.698612 1.762720 0.000000 6.328486 7.835859 4.826529 2.660400 5.017309 5.335891 7.689808 3.311511 2.160520 2.759872 3.327557 1.092044 3.481820 6.161013 6.158358 6.191086 6.534289 6.914381 6.604286 6.959518 8.135018 9.161708 3.739269 2.534775 0.000000 6.501357 7.150388 5.620263 3.383940 5.584666 6.473832 6.737594 4.266950 2.157745 2.871737 4.051223 1.093677 2.817301 6.657024 6.245901 6.099732 6.389248 6.406458 6.129102 6.283294 7.073519 7.906420 3.439509 2.684258 1.775813 0.000000 6.234674 8.358136 5.929569 2.649673 6.305385 6.511026 7.581926 3.852079 2.159938 3.502477 4.186913 1.091939 2.774807 6.910082 6.674664 6.326968 7.162048 7.322578 6.515796 7.019994 7.711024 8.686798 4.248041 3.686505 1.772534 1.775509 0.000000 4.851905 5.858309 5.596237 3.382589 5.759182 6.723795 4.542923 4.259434 2.157550 2.863023 4.041562 2.822767 1.093844 5.871482 4.986800 4.365634 5.190149 4.861076 3.971300 4.244391 4.589322 5.528428 2.660954 3.439714 3.820930 2.659674 3.163550 0.000000 3.130494 5.877565 4.798035 2.648736 5.347944 5.826625 4.391530 3.297050 2.158192 2.759741 3.320059 3.479079 1.091193 4.714077 3.903123 3.016568 4.526312 4.460466 2.913810 3.729026 4.410290 5.693930 2.532753 3.743652 4.299473 3.818220 3.758295 1.776218 0.000000 4.580752 7.334116 5.921396 2.654486 6.466505 6.764768 5.806172 3.855510 2.160207 3.502038 4.189283 2.768802 1.091932 6.202660 5.576637 4.763847 6.171182 6.080952 4.644790 5.358040 5.621180 6.685890 3.677757 4.251826 3.759247 3.145057 2.555074 1.776541 1.773269 0.000000 2.659668 6.138734 2.376151 4.476953 3.554893 2.747373 6.240745 3.331485 5.041889 4.261319 3.101586 6.380758 5.489381 1.087509 2.176916 2.726301 3.428911 4.603974 4.114249 4.901500 6.952024 8.407006 4.194631 4.985653 6.389005 7.012836 6.993407 6.164382 4.782652 6.193004 0.000000 4.073072 5.282309 2.341051 5.629682 2.830713 2.932656 6.178324 4.456777 5.848923 4.666503 3.751282 7.090252 6.387568 1.091928 2.167073 3.381233 2.737231 4.093258 4.561153 4.866445 7.184990 8.507351 4.428676 5.107052 7.010412 7.533861 7.889480 6.833833 5.754818 7.266184 1.782355 0.000000 4.899057 2.835060 3.266862 6.013978 2.667562 4.527101 4.484374 5.224697 5.571922 4.163646 4.108117 6.702865 5.905762 2.686705 2.148159 3.372039 1.082268 2.130271 3.855013 3.399395 5.777878 6.844753 3.490106 4.367929 6.791157 6.770613 7.649198 5.931275 5.401097 6.958622 3.740770 2.562004 0.000000 2.780629 4.890771 5.699987 5.122877 6.155987 6.844514 2.716045 5.218720 4.792291 4.690189 4.976610 6.189585 3.820832 4.682055 3.402445 2.135285 3.852302 3.397758 1.079445 2.157830 2.549432 4.055607 3.906495 5.631946 6.933739 6.364210 6.567386 3.955575 2.819452 4.390963 4.783131 5.475031 4.934154 0.000000 4.983559 4.858609 7.207503 6.214130 7.313610 8.505836 2.076533 6.645900 5.395429 5.442922 6.269819 6.450551 4.140711 6.514679 5.104311 4.124664 5.023528 4.019448 2.797139 2.699355 1.096677 2.167974 4.566963 6.154392 7.364932 6.260096 6.784705 3.683749 3.589361 4.622916 6.827024 7.263690 6.007636 2.311836 0.000000 5.006167 4.858492 7.633056 7.249472 7.794929 8.888954 2.076320 7.429145 6.649479 6.483581 7.032809 7.880281 5.511291 6.539736 5.106228 4.131475 5.021101 4.016801 2.799783 2.698305 1.096366 2.167850 5.531277 7.254522 8.713367 7.795767 8.262021 5.246707 4.719785 6.026158 6.799662 7.128349 6.014871 2.313679 1.779916 0.000000 7.236903 5.949986 9.538053 8.697650 9.496359 10.876723 3.331440 9.148734 7.813235 7.831304 8.723408 8.727994 6.522692 8.715167 7.241510 6.348452 6.919466 5.686279 4.957422 4.514615 2.147928 1.092906 6.902089 8.428657 9.675942 8.379118 9.015978 5.916061 6.065203 6.882214 9.070804 9.325599 7.813489 4.463914 2.505684 2.505669 0.000000 7.293194 4.731509 9.132619 9.037053 8.918648 10.515232 2.630830 9.252336 8.124757 7.797882 8.628408 9.129037 7.051153 8.206503 6.713190 6.089123 6.127024 4.807238 4.744396 3.917081 2.155726 1.091610 6.758136 8.308688 9.960910 8.761076 9.605743 6.443050 6.513752 7.639771 8.703225 8.636047 6.894925 4.592605 3.073440 2.507979 1.774554 0.000000 7.278471 4.731247 8.781944 8.234054 8.503203 10.195226 2.631072 8.639397 7.140003 6.960922 8.021892 7.933855 6.046058 8.187016 6.712096 6.085051 6.129143 4.809469 4.743372 3.918046 2.156341 1.091703 5.998380 7.372260 8.811375 7.434372 8.375373 5.255564 5.751931 6.595228 8.725019 8.747903 6.888669 4.592375 2.509003 3.073708 1.774791 1.772180 0.000000 C14H17Cl2NO4S 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 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4978,.5464,2.8077;-2.9551,-2.1375,-1.6881;2.5782,-1.5585,-.1943;2.6679,2.3106,.0671;2.0505,-2.136,-1.4386;3.9265,-1.8684,.2713;-3.6834,.2065,-.1234;3.0017,1.0188,.3708;1.6612,2.3501,-1.0395;1.4282,.8572,-1.3729;2.3571,.2196,-.3826;2.3041,3.1264,-2.1792;.4266,3.035,-.4705;1.3992,-1.9734,1.1607;.0424,-1.3938,.9072;-.4439,-.2599,1.5615;-.7694,-1.9534,-.0915;-1.9967,-1.4103,-.4212;-1.6846,.294,1.251;-2.4796,-.269,.2505;-4.2229,1.3652,.5329;-5.5701,1.6497,-.099;.3954,.5398,-1.2135;1.7013,.5927,-2.3963;3.2126,2.624,-2.518;1.6106,3.2015,-3.0215;2.567,4.1345,-1.8522;-.3552,3.0926,-1.2333;.0432,2.474,.3833;.671,4.0471,-.1416;1.8681,-1.6113,2.0726;1.3992,-3.0654,1.1547;-.4058,-2.8092,-.6453;-2.0168,1.1651,1.795;-3.5365,2.2103,.4011;-4.3227,1.1619,1.6056;-6.0218,2.5275,.37;-6.2418,.7993,.0323;-5.4596,1.8427,-1.1678; 0.2950038 0.1650165 0.1436522 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= 610 RedAO= T EigKep= 1.06D-06 NBF= 610 NBsUse= 608 1.00D-06 EigRej= 6.82D-07 NBFU= 608 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= 625 625 625 625 625 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2218.20965921377 -2218.20965921396 -0.000000000186 -2218.20965921 2 2.211921797489e+03 -1.013437331263e+04 3.252766288612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245911889 LenY= 4245511833 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 4.5511 272.43 0.0283 0.000 93 97 0.16521 93 98 0.11647 95 96 0.65775 95 97 0.11780 -2218.04241108 2 Singlet-A 4.7576 260.60 0.0147 0.000 93 97 0.16603 93 98 0.16904 95 96 -0.15770 95 97 0.46415 95 98 -0.43702 3 Singlet-A 5.1021 243.01 0.1222 0.000 93 96 -0.28089 93 97 -0.12240 95 97 0.40955 95 98 0.46179 4 Singlet-A 5.3016 233.86 0.0747 0.000 93 96 0.40608 93 98 0.18515 94 96 0.51025 5 Singlet-A 5.3358 232.36 0.0546 0.000 93 96 -0.40324 93 98 -0.17105 94 96 0.43738 94 98 -0.23782 95 97 -0.12003 95 98 -0.13265 6 Singlet-A 5.4472 227.61 0.0002 0.000 94 97 0.66013 94 98 0.22030 7 Singlet-A 5.5645 222.81 0.0085 0.000 94 98 -0.23031 95 100 0.63727 8 Singlet-A 5.5823 222.10 0.0748 0.000 93 98 -0.23524 94 96 0.15444 94 97 -0.18307 94 98 0.54142 95 100 0.24315 9 Singlet-A 5.7041 217.36 0.0077 0.000 95 99 0.68727 10 Singlet-A 5.7565 215.38 0.0081 0.000 90 96 0.41060 90 98 0.20382 92 96 0.46254 92 98 0.17665 93 96 -0.10161 PT41901.600S 2022-11-15T01:10:23.000 -101.57593 -101.56804 -89.06148 -19.18942 -19.18837 -19.12699 -19.12621 -14.40083 -10.28097 -10.26981 -10.26306 -10.25945 -10.25885 -10.24881 -10.23349 -10.22675 -10.21544 -10.21527 -10.21145 -10.18883 -10.18532 -10.18358 -9.49084 -9.48253 -8.12567 -7.25545 -7.24738 -7.24562 -7.24524 -7.23736 -7.23674 -6.08802 -6.08760 -6.08679 -1.13403 -1.12008 -1.10793 -1.01784 -0.93187 -0.89853 -0.89602 -0.85050 -0.84384 -0.82911 -0.79856 -0.76370 -0.73631 -0.73598 -0.72094 -0.68970 -0.67570 -0.63484 -0.62562 -0.61813 -0.56909 -0.56697 -0.54411 -0.52892 -0.51945 -0.51491 -0.51245 -0.49246 -0.49123 -0.48371 -0.47503 -0.46122 -0.46045 -0.45257 -0.44749 -0.43955 -0.43355 -0.42992 -0.42734 -0.41435 -0.41350 -0.40882 -0.40508 -0.40127 -0.39861 -0.38926 -0.37553 -0.37066 -0.36905 -0.35863 -0.34742 -0.34100 -0.33547 -0.33231 -0.32843 -0.32179 -0.31674 -0.30778 -0.27789 -0.27517 -0.25275 -0.05990 -0.05030 -0.04905 -0.01940 -0.01380 -0.00294 -0.00014 0.00432 0.01218 0.01759 0.02048 0.02566 0.03032 0.03411 0.03744 0.04031 0.04211 0.04584 0.05020 0.05265 0.05459 0.05886 0.06002 0.06333 0.07096 0.07268 0.07608 0.07909 0.08243 0.08549 0.08828 0.09082 0.09306 0.09444 0.09776 0.09904 0.10295 0.10700 0.11151 0.11696 0.11843 0.11905 0.12221 0.12975 0.13168 0.13329 0.13686 0.14093 0.14320 0.14392 0.14756 0.14865 0.15075 0.15807 0.16034 0.16289 0.16411 0.16530 0.17192 0.17336 0.17748 0.17917 0.18380 0.18581 0.18958 0.19272 0.19573 0.20027 0.20363 0.20517 0.20616 0.21176 0.21236 0.21968 0.22132 0.22198 0.22541 0.22657 0.22879 0.23019 0.23572 0.24151 0.24350 0.24694 0.24996 0.25060 0.25526 0.25768 0.26113 0.26357 0.26966 0.27443 0.27644 0.27950 0.28351 0.28737 0.28778 0.29393 0.29583 0.29989 0.30568 0.30861 0.31521 0.31648 0.32139 0.32404 0.32623 0.33401 0.33977 0.34177 0.34803 0.34941 0.35350 0.35628 0.35986 0.36946 0.37140 0.37510 0.37626 0.38087 0.38713 0.39393 0.39978 0.40002 0.40722 0.41524 0.42339 0.42566 0.44216 0.45399 0.45499 0.45755 0.46315 0.46823 0.47361 0.48000 0.49033 0.49254 0.49402 0.49908 0.50115 0.50588 0.50982 0.51891 0.52501 0.53563 0.54077 0.54536 0.54936 0.55285 0.55713 0.56368 0.57738 0.58118 0.58934 0.59469 0.59745 0.60501 0.61204 0.61591 0.62200 0.62660 0.62865 0.63242 0.64063 0.64486 0.64738 0.65084 0.66067 0.66548 0.66975 0.67569 0.68120 0.68641 0.69293 0.69694 0.70453 0.70815 0.71404 0.71598 0.72121 0.72768 0.73862 0.74442 0.74583 0.75090 0.75843 0.76479 0.77593 0.79466 0.80220 0.80789 0.82278 0.82715 0.83308 0.83604 0.85400 0.86782 0.87001 0.87639 0.88217 0.88336 0.89302 0.89685 0.91248 0.91889 0.92644 0.93155 0.94501 0.95058 0.95318 0.95891 0.96207 0.97200 0.98291 0.98584 0.99626 1.00149 1.00364 1.00892 1.01686 1.02561 1.03034 1.03880 1.04703 1.05914 1.06861 1.07919 1.08917 1.09478 1.09792 1.11620 1.12443 1.14264 1.14731 1.16546 1.16867 1.17999 1.19858 1.20187 1.21008 1.22500 1.22959 1.23947 1.24761 1.25658 1.25872 1.26547 1.27368 1.28231 1.28818 1.29909 1.30102 1.31877 1.32473 1.33723 1.36138 1.36829 1.39858 1.41495 1.41601 1.42545 1.43480 1.43784 1.44788 1.46029 1.47123 1.47961 1.48363 1.49643 1.50540 1.50699 1.51883 1.52772 1.53518 1.54285 1.55069 1.55228 1.56583 1.57394 1.57908 1.59070 1.60157 1.60992 1.61737 1.62159 1.62722 1.62907 1.63684 1.64699 1.65336 1.65517 1.66513 1.67530 1.68860 1.70167 1.70506 1.71111 1.72716 1.73729 1.73992 1.74573 1.75823 1.77121 1.78010 1.79343 1.79855 1.81509 1.81895 1.84776 1.85324 1.85649 1.87737 1.88103 1.88328 1.89626 1.90598 1.91586 1.92147 1.92923 1.95072 1.96284 1.96955 1.97763 1.98195 1.98945 2.00298 2.01491 2.02636 2.03074 2.05411 2.07577 2.09147 2.09445 2.10797 2.12447 2.14305 2.15383 2.16813 2.17790 2.18460 2.19944 2.22475 2.22910 2.23943 2.26872 2.27559 2.28498 2.29662 2.29823 2.31855 2.33034 2.33970 2.34732 2.38214 2.38828 2.40109 2.44041 2.44465 2.44776 2.45275 2.46100 2.48116 2.48509 2.49542 2.49862 2.50939 2.51851 2.52290 2.52863 2.53387 2.54422 2.54636 2.56480 2.56949 2.57932 2.58852 2.60344 2.60884 2.61491 2.62875 2.63283 2.64464 2.66194 2.67208 2.69007 2.69719 2.72047 2.72578 2.73826 2.75149 2.75357 2.77305 2.78240 2.79482 2.80530 2.81108 2.81728 2.82422 2.83588 2.84775 2.85656 2.88305 2.90141 2.90557 2.90998 2.92151 2.92768 2.94760 2.96462 2.96943 2.99441 3.00002 3.02120 3.03484 3.03674 3.04636 3.05223 3.06572 3.07519 3.08893 3.09446 3.10943 3.12429 3.17301 3.20779 3.21692 3.22321 3.22542 3.25895 3.27138 3.27420 3.28969 3.36218 3.38185 3.40571 3.48298 3.49456 3.53314 3.54077 3.58475 3.60917 3.68447 3.73390 3.75340 3.77098 3.77392 3.78511 3.79107 3.79466 3.80594 3.82619 3.83548 3.89903 3.95008 3.96136 4.03900 4.09616 4.13016 4.17844 4.23973 4.29993 4.30370 4.31126 4.38059 4.67331 4.81765 5.03548 5.04705 5.08051 5.11281 5.12034 5.13504 5.17883 5.31121 5.37406 5.39233 5.78984 5.79645 8.18372 9.80302 9.84116 17.37303 17.44104 17.57314 23.53001 23.72237 23.83450 23.84629 23.87020 23.87992 23.90140 23.92337 23.95237 23.95331 23.96998 24.00879 24.05261 24.10995 25.87570 26.04852 26.20072 26.31323 26.71828 26.88389 35.52380 49.87251 49.92057 49.92976 49.95232 189.30472 215.80052 215.84793 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 Cl Cl S O O O O 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 H H H H -0.294951 0.398052 0.901749 0.176759 -0.210979 -0.005398 -0.032100 -0.054675 -0.158139 -0.568833 -0.257584 -0.318501 -0.654481 -1.129913 0.460553 1.421170 -1.208299 1.126767 -0.571654 -1.409353 -0.003247 -0.605837 0.205473 0.207187 0.167461 0.150921 0.159164 0.150411 0.164050 0.160453 0.273305 0.257966 0.176046 0.152263 0.156753 0.158999 0.150489 0.155386 0.152569 -0.00000 -6.5795 4.1907 0.3688 7.8095 -167.3258 -148.3717 -152.4469 -2.9380 -8.0828 -10.9310 -11.2777 7.6764 3.6013 -2.9380 -8.0828 -10.9310 -155.8990 11.8250 -7.1681 -24.9165 67.7020 2.6806 5.5256 13.3926 4.7621 -25.4148 -6371.3056 -2871.5028 -1704.5253 -45.7291 -118.2506 5.4462 -30.9127 41.6119 10.1858 -1595.4881 -1299.3847 -773.5825 -11.9593 7.4196 17.0719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum fenoxasulfone CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.2096592 RMSD=5.781e-10 PG=C01 [X(C14H17Cl2N1O4S1)] 0 -0.3228971252 -0.3388443484 2.7611211435 0 -1.4081823448 -2.0924551506 -3.1622284501 0 2.9873555671 -0.3944375291 0.1514836946 0 1.4345470631 2.9099695385 1.4614885647 0 3.0006204265 -0.6002284991 -1.3037611904 0 4.2224431666 -0.411874203 0.9292787731 0 -3.3257553954 -0.8636152146 -1.349563995 0 2.1992610482 1.7757968029 1.4969025281 0 0.7417637344 3.0391464099 0.1413118515 0 1.2103458264 1.7882609094 -0.6394886297 0 2.101348619 1.1563818364 0.388497798 0 1.2239824528 4.3452854342 -0.4722124325 0 -0.7510206497 3.0330524455 0.4391245416 0 1.8370266757 -1.6355635072 0.882828849 0 0.4420229565 -1.4648765405 0.3671562908 0 -0.5844957869 -0.8744857145 1.1074334871 0 0.1461171172 -1.8366499331 -0.9533894346 0 -1.1034536938 -1.6283359448 -1.5056745458 0 -1.8542710748 -0.6681504732 0.5709884301 0 -2.1334966377 -1.0369068893 -0.7465647049 0 -4.4102053781 -0.2691794132 -0.6181433177 0 -5.6009170516 -0.2114475977 -1.55311568 0 0.3883356363 1.125080231 -0.9174585412 0 1.7652961553 2.0262992787 -1.5490953906 0 2.3059080032 4.3212831149 -0.6185721866 0 0.7430072634 4.5059225516 -1.4412268217 0 0.9812520647 5.1853855604 0.1817337474 0 -1.3193177526 3.120838288 -0.491373927 0 -1.0332049261 2.1036117491 0.9363305372 0 -1.0121573816 3.8700943607 1.0898805713 0 1.9254780112 -1.5120109706 1.9596703219 0 2.2843470069 -2.5853937551 0.5827715912 0 0.9297823086 -2.2609351891 -1.5675185524 0 -2.6143004437 -0.2169031367 1.1906120867 0 -4.1177982887 0.7341621123 -0.285719944 0 -4.6294534472 -0.878756069 0.2663711611 0 -6.4551509734 0.2357883738 -1.038618675 0 -5.8779915265 -1.2145634616 -1.8826617812 0 -5.3687144713 0.391032206 -2.4334087125 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17Cl2NO4S)] 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 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3229,-.3388,2.7611;-1.4082,-2.0925,-3.1622;2.9874,-.3944,.1515;1.4345,2.91,1.4615;3.0006,-.6002,-1.3038;4.2224,-.4119,.9293;-3.3258,-.8636,-1.3496;2.1993,1.7758,1.4969;.7418,3.0391,.1413;1.2103,1.7883,-.6395;2.1013,1.1564,.3885;1.224,4.3453,-.4722;-.751,3.0331,.4391;1.837,-1.6356,.8828;.442,-1.4649,.3672;-.5845,-.8745,1.1074;.1461,-1.8366,-.9534;-1.1035,-1.6283,-1.5057;-1.8543,-.6682,.571;-2.1335,-1.0369,-.7466;-4.4102,-.2692,-.6181;-5.6009,-.2114,-1.5531;.3883,1.1251,-.9175;1.7653,2.0263,-1.5491;2.3059,4.3213,-.6186;.743,4.5059,-1.4412;.9813,5.1854,.1817;-1.3193,3.1208,-.4914;-1.0332,2.1036,.9363;-1.0122,3.8701,1.0899;1.9255,-1.512,1.9597;2.2843,-2.5854,.5828;.9298,-2.2609,-1.5675;-2.6143,-.2169,1.1906;-4.1178,.7342,-.2857;-4.6295,-.8788,.2664;-6.4552,.2358,-1.0386;-5.878,-1.2146,-1.8827;-5.3687,.391,-2.4334; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/fenoxasu #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 fenoxasulfone CONF75 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 35 35 32 16 16 16 16 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 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1167 A 1035 A 1035 1511 1167 95 95 2451.5290620092 39 39 39 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 -0.0534946897 0.000000 6.272086 0.000000 4.215575 5.760617 0.000000 3.915667 7.381336 3.878973 0.000000 5.257125 5.011804 1.469784 4.735048 0.000000 4.901132 7.160218 1.459695 4.369240 2.552410 0.000000 5.117643 2.910822 6.506047 6.693462 6.332022 7.897626 0.000000 3.525796 7.048725 2.672295 1.368353 3.759174 3.033376 6.752383 0.000000 4.405420 6.470624 4.102717 1.496497 4.520588 4.964430 5.830864 2.357536 0.000000 4.294131 5.317975 2.923623 2.392196 3.057977 4.046524 5.302157 2.354204 1.547234 0.000000 3.707022 5.956459 1.801728 2.161250 2.599637 2.692752 6.046049 1.273508 2.335460 1.499971 0.000000 5.898165 7.457143 5.095435 2.417368 5.320341 5.795301 6.971550 3.380955 1.521495 2.562526 3.417558 0.000000 4.116387 6.298606 5.079949 2.416006 5.505742 6.069853 5.001268 3.376944 1.522214 2.561224 3.414742 2.540301 0.000000 3.142409 5.206018 1.843506 4.599860 2.684594 2.681377 5.677482 3.485065 4.858226 3.799046 2.847664 6.162996 5.356383 0.000000 2.753928 4.034064 2.769670 4.617569 3.175847 3.964388 4.183873 3.855668 4.519632 3.490925 3.102388 5.922329 4.654020 1.497026 0.000000 1.757848 4.515742 3.728593 4.303951 4.329219 4.832433 3.681231 3.863287 4.243686 3.655600 3.443117 5.745597 3.967773 2.548226 1.396536 0.000000 4.032491 2.712979 3.372441 5.479241 3.130445 4.710718 3.627347 4.823806 5.032550 3.790923 3.818616 6.293620 5.143729 2.504258 1.403430 2.388838 0.000000 4.525219 1.747122 4.582947 5.986796 4.235705 5.981133 2.355375 5.613512 5.282308 4.216288 4.649011 6.493778 5.063101 3.788328 2.433662 2.768744 1.381970 0.000000 2.692625 4.020516 4.867469 4.940876 5.204735 6.092660 2.427343 4.822999 4.546215 4.109877 4.359948 5.974818 3.864383 3.828683 2.439116 1.393799 2.773206 2.407948 0.000000 4.008668 2.734172 5.238548 5.760579 5.182694 6.602809 1.347264 5.631806 5.066523 4.378849 4.902326 6.349483 4.458886 4.333401 2.838456 2.421383 2.424666 1.409619 1.396386 0.000000 5.303807 4.336917 7.438543 6.970867 7.449833 8.771402 1.436789 7.234666 6.169650 5.985325 6.741356 7.284137 5.041050 6.568701 5.093587 4.240291 4.830055 3.683697 2.847106 2.406096 0.000000 6.818091 4.868928 8.757715 8.266126 8.613929 10.134143 2.375524 8.607818 7.325780 7.157294 8.060131 8.277163 6.165817 7.955183 6.463409 5.716872 6.002446 4.715612 4.331022 3.654437 1.515025 0.000000 4.022546 4.314974 3.194758 3.152741 3.154354 4.524715 4.235103 3.087397 2.215752 1.092143 2.154278 3.356527 2.603614 3.600124 2.891538 3.007466 2.971836 3.186336 3.234260 3.326114 5.005951 6.169401 0.000000 5.341575 5.444015 3.200838 3.154978 2.912879 4.257300 5.857493 3.086937 2.220575 1.091795 2.150338 2.613502 3.361312 4.396435 4.196592 4.581836 4.230719 4.646286 4.985587 5.022736 6.653774 7.698612 1.762720 0.000000 6.328486 7.835859 4.826529 2.660400 5.017309 5.335891 7.689808 3.311511 2.160520 2.759872 3.327557 1.092044 3.481820 6.161013 6.158358 6.191086 6.534289 6.914381 6.604286 6.959518 8.135018 9.161708 3.739269 2.534775 0.000000 6.501357 7.150388 5.620263 3.383940 5.584666 6.473832 6.737594 4.266950 2.157745 2.871737 4.051223 1.093677 2.817301 6.657024 6.245901 6.099732 6.389248 6.406458 6.129102 6.283294 7.073519 7.906420 3.439509 2.684258 1.775813 0.000000 6.234674 8.358136 5.929569 2.649673 6.305385 6.511026 7.581926 3.852079 2.159938 3.502477 4.186913 1.091939 2.774807 6.910082 6.674664 6.326968 7.162048 7.322578 6.515796 7.019994 7.711024 8.686798 4.248041 3.686505 1.772534 1.775509 0.000000 4.851905 5.858309 5.596237 3.382589 5.759182 6.723795 4.542923 4.259434 2.157550 2.863023 4.041562 2.822767 1.093844 5.871482 4.986800 4.365634 5.190149 4.861076 3.971300 4.244391 4.589322 5.528428 2.660954 3.439714 3.820930 2.659674 3.163550 0.000000 3.130494 5.877565 4.798035 2.648736 5.347944 5.826625 4.391530 3.297050 2.158192 2.759741 3.320059 3.479079 1.091193 4.714077 3.903123 3.016568 4.526312 4.460466 2.913810 3.729026 4.410290 5.693930 2.532753 3.743652 4.299473 3.818220 3.758295 1.776218 0.000000 4.580752 7.334116 5.921396 2.654486 6.466505 6.764768 5.806172 3.855510 2.160207 3.502038 4.189283 2.768802 1.091932 6.202660 5.576637 4.763847 6.171182 6.080952 4.644790 5.358040 5.621180 6.685890 3.677757 4.251826 3.759247 3.145057 2.555074 1.776541 1.773269 0.000000 2.659668 6.138734 2.376151 4.476953 3.554893 2.747373 6.240745 3.331485 5.041889 4.261319 3.101586 6.380758 5.489381 1.087509 2.176916 2.726301 3.428911 4.603974 4.114249 4.901500 6.952024 8.407006 4.194631 4.985653 6.389005 7.012836 6.993407 6.164382 4.782652 6.193004 0.000000 4.073072 5.282309 2.341051 5.629682 2.830713 2.932656 6.178324 4.456777 5.848923 4.666503 3.751282 7.090252 6.387568 1.091928 2.167073 3.381233 2.737231 4.093258 4.561153 4.866445 7.184990 8.507351 4.428676 5.107052 7.010412 7.533861 7.889480 6.833833 5.754818 7.266184 1.782355 0.000000 4.899057 2.835060 3.266862 6.013978 2.667562 4.527101 4.484374 5.224697 5.571922 4.163646 4.108117 6.702865 5.905762 2.686705 2.148159 3.372039 1.082268 2.130271 3.855013 3.399395 5.777878 6.844753 3.490106 4.367929 6.791157 6.770613 7.649198 5.931275 5.401097 6.958622 3.740770 2.562004 0.000000 2.780629 4.890771 5.699987 5.122877 6.155987 6.844514 2.716045 5.218720 4.792291 4.690189 4.976610 6.189585 3.820832 4.682055 3.402445 2.135285 3.852302 3.397758 1.079445 2.157830 2.549432 4.055607 3.906495 5.631946 6.933739 6.364210 6.567386 3.955575 2.819452 4.390963 4.783131 5.475031 4.934154 0.000000 4.983559 4.858609 7.207503 6.214130 7.313610 8.505836 2.076533 6.645900 5.395429 5.442922 6.269819 6.450551 4.140711 6.514679 5.104311 4.124664 5.023528 4.019448 2.797139 2.699355 1.096677 2.167974 4.566963 6.154392 7.364932 6.260096 6.784705 3.683749 3.589361 4.622916 6.827024 7.263690 6.007636 2.311836 0.000000 5.006167 4.858492 7.633056 7.249472 7.794929 8.888954 2.076320 7.429145 6.649479 6.483581 7.032809 7.880281 5.511291 6.539736 5.106228 4.131475 5.021101 4.016801 2.799783 2.698305 1.096366 2.167850 5.531277 7.254522 8.713367 7.795767 8.262021 5.246707 4.719785 6.026158 6.799662 7.128349 6.014871 2.313679 1.779916 0.000000 7.236903 5.949986 9.538053 8.697650 9.496359 10.876723 3.331440 9.148734 7.813235 7.831304 8.723408 8.727994 6.522692 8.715167 7.241510 6.348452 6.919466 5.686279 4.957422 4.514615 2.147928 1.092906 6.902089 8.428657 9.675942 8.379118 9.015978 5.916061 6.065203 6.882214 9.070804 9.325599 7.813489 4.463914 2.505684 2.505669 0.000000 7.293194 4.731509 9.132619 9.037053 8.918648 10.515232 2.630830 9.252336 8.124757 7.797882 8.628408 9.129037 7.051153 8.206503 6.713190 6.089123 6.127024 4.807238 4.744396 3.917081 2.155726 1.091610 6.758136 8.308688 9.960910 8.761076 9.605743 6.443050 6.513752 7.639771 8.703225 8.636047 6.894925 4.592605 3.073440 2.507979 1.774554 0.000000 7.278471 4.731247 8.781944 8.234054 8.503203 10.195226 2.631072 8.639397 7.140003 6.960922 8.021892 7.933855 6.046058 8.187016 6.712096 6.085051 6.129143 4.809469 4.743372 3.918046 2.156341 1.091703 5.998380 7.372260 8.811375 7.434372 8.375373 5.255564 5.751931 6.595228 8.725019 8.747903 6.888669 4.592375 2.509003 3.073708 1.774791 1.772180 0.000000 C14H17Cl2NO4S 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 0 349.1250999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;4;5;6;7;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4978,.5464,2.8077;-2.9551,-2.1375,-1.6881;2.5782,-1.5585,-.1943;2.6679,2.3106,.0671;2.0505,-2.136,-1.4386;3.9265,-1.8684,.2713;-3.6834,.2065,-.1234;3.0017,1.0188,.3708;1.6612,2.3501,-1.0395;1.4282,.8572,-1.3729;2.3571,.2196,-.3826;2.3041,3.1264,-2.1792;.4266,3.035,-.4705;1.3992,-1.9734,1.1607;.0424,-1.3938,.9072;-.4439,-.2599,1.5615;-.7694,-1.9534,-.0915;-1.9967,-1.4103,-.4212;-1.6846,.294,1.251;-2.4796,-.269,.2505;-4.2229,1.3652,.5329;-5.5701,1.6497,-.099;.3954,.5398,-1.2135;1.7013,.5927,-2.3963;3.2126,2.624,-2.518;1.6106,3.2015,-3.0215;2.567,4.1345,-1.8522;-.3552,3.0926,-1.2333;.0432,2.474,.3833;.671,4.0471,-.1416;1.8681,-1.6113,2.0726;1.3992,-3.0654,1.1547;-.4058,-2.8092,-.6453;-2.0168,1.1651,1.795;-3.5365,2.2103,.4011;-4.3227,1.1619,1.6056;-6.0218,2.5275,.37;-6.2418,.7993,.0323;-5.4596,1.8427,-1.1678; 0.2950038 0.1650165 0.1436522 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= 1035 RedAO= T EigKep= 1.17D-06 NBF= 1035 NBsUse= 1031 1.00D-06 EigRej= 7.18D-07 NBFU= 1031 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= 1148 1148 1148 1148 1148 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2218.21400843368 -2218.32761954799 -0.113611114310 -2218.32281195129 0.004807596696 -2218.33023423296 -0.007422281662 -2218.33043242828 -0.000198195322 -2218.33046735978 -0.000034931505 -2218.33047518869 -0.000007828903 -2218.33047548587 -0.000000297183 -2218.33047554847 -0.000000062602 -2218.33047555681 -0.000000008336 -2218.33047555670 0.000000000107 -2218.33047555673 -0.000000000034 -2218.33047555699 -0.000000000256 -2218.33047556 13 2.211473715633e+03 -1.013492218499e+04 3.253642426479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243970401 LenY= 4242607345 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. PT43665.300S 2022-11-15T01:44:05.000 -101.57273 -101.56571 -89.04353 -19.18844 -19.18715 -19.12645 -19.12561 -14.39833 -10.27711 -10.26586 -10.26033 -10.25602 -10.25573 -10.24437 -10.22848 -10.22307 -10.21183 -10.21178 -10.20798 -10.18683 -10.18272 -10.18131 -9.48774 -9.48036 -8.10188 -7.25162 -7.24444 -7.24294 -7.24251 -7.23559 -7.23499 -6.06482 -6.06403 -6.06378 -1.12778 -1.10714 -1.10368 -1.00810 -0.92726 -0.89403 -0.89120 -0.84649 -0.84045 -0.82494 -0.79525 -0.75955 -0.73314 -0.73213 -0.71916 -0.68457 -0.67123 -0.63170 -0.62186 -0.61432 -0.56565 -0.56283 -0.54024 -0.52433 -0.51758 -0.51120 -0.50911 -0.48820 -0.48688 -0.48027 -0.47202 -0.45798 -0.45742 -0.44980 -0.44544 -0.43785 -0.43169 -0.42735 -0.42487 -0.41264 -0.41158 -0.40722 -0.40242 -0.39912 -0.39702 -0.38791 -0.37376 -0.36871 -0.36716 -0.35730 -0.34759 -0.33938 -0.33467 -0.33214 -0.32750 -0.31980 -0.31767 -0.30733 -0.27606 -0.27327 -0.25091 -0.05956 -0.04910 -0.04820 -0.01951 -0.01394 -0.00314 -0.00018 0.00374 0.01105 0.01683 0.01970 0.02484 0.02962 0.03305 0.03747 0.04008 0.04313 0.04514 0.04983 0.05168 0.05400 0.05799 0.05906 0.06244 0.06984 0.07041 0.07558 0.07805 0.08121 0.08370 0.08690 0.08978 0.09090 0.09385 0.09708 0.09790 0.09960 0.10533 0.10769 0.11424 0.11656 0.11681 0.11871 0.12646 0.12973 0.13006 0.13249 0.13776 0.14014 0.14063 0.14459 0.14639 0.14787 0.15436 0.15671 0.15954 0.16031 0.16184 0.16769 0.16975 0.17229 0.17455 0.17752 0.18139 0.18546 0.18951 0.19251 0.19487 0.19673 0.19930 0.20013 0.20342 0.20622 0.21087 0.21252 0.21665 0.21867 0.21972 0.22118 0.22235 0.22774 0.23178 0.23412 0.23742 0.24090 0.24184 0.24496 0.24747 0.24947 0.25424 0.25968 0.26511 0.26582 0.26689 0.26940 0.27172 0.27454 0.27715 0.28040 0.28575 0.28836 0.29222 0.29662 0.29991 0.30354 0.30413 0.31102 0.31241 0.31837 0.32206 0.32476 0.32733 0.32840 0.33034 0.33288 0.33607 0.33761 0.34108 0.34889 0.34966 0.35209 0.35541 0.35999 0.36297 0.36572 0.36851 0.37106 0.37315 0.38063 0.38095 0.38826 0.39053 0.39231 0.39746 0.39965 0.40362 0.41175 0.41328 0.41804 0.41889 0.42496 0.42684 0.43145 0.43358 0.43742 0.44409 0.44474 0.44757 0.45367 0.45571 0.46178 0.46385 0.46473 0.47338 0.47475 0.47665 0.48001 0.48543 0.49052 0.49734 0.49928 0.50069 0.51197 0.51312 0.52120 0.52462 0.52666 0.53202 0.53796 0.54100 0.54436 0.54595 0.54791 0.55293 0.55700 0.56110 0.56279 0.56566 0.57242 0.57385 0.57718 0.57827 0.58404 0.58732 0.59174 0.59489 0.60026 0.60694 0.61147 0.61363 0.61695 0.61755 0.62018 0.62811 0.62962 0.63995 0.64074 0.64699 0.64850 0.65240 0.65470 0.66174 0.66396 0.67229 0.67439 0.67681 0.68448 0.68582 0.69039 0.69691 0.70125 0.70525 0.71369 0.71745 0.72098 0.72561 0.73329 0.73738 0.73816 0.74398 0.75229 0.75574 0.76391 0.76628 0.77886 0.78080 0.78348 0.79142 0.79433 0.79917 0.80252 0.80872 0.81222 0.81379 0.82091 0.82845 0.83738 0.84589 0.84772 0.85360 0.85964 0.86463 0.86610 0.87756 0.87995 0.88472 0.88936 0.89063 0.89626 0.90459 0.90805 0.91368 0.91811 0.93145 0.93536 0.94632 0.94766 0.95835 0.96512 0.96953 0.97104 0.98440 0.98624 0.99173 0.99501 0.99792 1.00921 1.01505 1.02306 1.02532 1.02903 1.03389 1.03933 1.04031 1.04829 1.05290 1.05659 1.06058 1.06411 1.07277 1.07551 1.07905 1.08612 1.09073 1.09455 1.09839 1.10644 1.10903 1.11314 1.11614 1.11869 1.12281 1.12585 1.13388 1.13904 1.13940 1.14502 1.14792 1.15750 1.16011 1.16452 1.16991 1.17027 1.17579 1.18238 1.18784 1.19233 1.20014 1.20176 1.20787 1.20997 1.21184 1.21359 1.22205 1.22485 1.22775 1.23322 1.23685 1.23867 1.24509 1.24896 1.24988 1.25491 1.26249 1.26937 1.27391 1.27661 1.27983 1.28930 1.29582 1.29987 1.30450 1.30777 1.31009 1.31701 1.32516 1.32669 1.33293 1.33811 1.34058 1.34578 1.34936 1.35379 1.35642 1.36237 1.36842 1.37341 1.38039 1.38544 1.39189 1.39559 1.39913 1.40540 1.40655 1.41376 1.41801 1.42299 1.42881 1.44055 1.44463 1.45522 1.46190 1.46436 1.46788 1.47254 1.48014 1.48443 1.48763 1.49476 1.49851 1.50636 1.51448 1.51797 1.52641 1.53513 1.53935 1.54383 1.55377 1.55782 1.56128 1.56602 1.57104 1.58514 1.58733 1.60348 1.61482 1.62105 1.62601 1.63112 1.63714 1.64365 1.65293 1.65666 1.66025 1.66671 1.67391 1.68669 1.69523 1.69716 1.70571 1.70810 1.71766 1.72816 1.73843 1.74654 1.74879 1.76450 1.77178 1.77482 1.78291 1.79516 1.80374 1.81162 1.81831 1.82433 1.82960 1.84022 1.84725 1.86099 1.86531 1.87941 1.88466 1.90381 1.91177 1.92603 1.93184 1.94343 1.94724 1.96145 1.97229 1.97820 1.99774 2.00333 2.00394 2.00997 2.01550 2.02457 2.03436 2.03841 2.04490 2.06453 2.06935 2.07537 2.07760 2.08857 2.09425 2.10266 2.10389 2.11061 2.12292 2.13013 2.14332 2.14818 2.15024 2.15210 2.16068 2.16485 2.16908 2.17582 2.19465 2.19708 2.20894 2.21078 2.21621 2.22167 2.22817 2.23649 2.24730 2.26004 2.27021 2.28109 2.28867 2.29279 2.30195 2.30894 2.31595 2.32460 2.33394 2.34311 2.34917 2.36944 2.37246 2.37376 2.38950 2.39058 2.40706 2.41730 2.43128 2.44505 2.44578 2.46019 2.47984 2.48728 2.50599 2.50789 2.52573 2.54138 2.56226 2.57723 2.58732 2.61259 2.62490 2.63086 2.64202 2.65460 2.67146 2.67262 2.68954 2.70767 2.71028 2.74199 2.75220 2.78221 2.79788 2.80156 2.80889 2.81676 2.82863 2.83835 2.84489 2.85174 2.85450 2.85675 2.86237 2.87331 2.88214 2.88878 2.89032 2.90453 2.90699 2.91779 2.92297 2.92826 2.93447 2.93681 2.94646 2.95481 2.96214 2.97482 2.98139 2.99307 3.00084 3.00513 3.01352 3.01624 3.03784 3.05672 3.06155 3.07444 3.07987 3.08501 3.09110 3.09660 3.11014 3.11250 3.12048 3.12952 3.13564 3.14041 3.15659 3.16468 3.17803 3.17824 3.18881 3.19243 3.20209 3.21223 3.22879 3.23648 3.25203 3.25267 3.26135 3.26327 3.26772 3.27897 3.28912 3.29640 3.30243 3.31335 3.32073 3.33252 3.33606 3.34842 3.35038 3.36866 3.37133 3.38494 3.39675 3.39944 3.40654 3.41335 3.42666 3.43346 3.44082 3.44668 3.46034 3.47351 3.48484 3.48723 3.49581 3.50488 3.50686 3.51607 3.53452 3.53864 3.54168 3.55698 3.56208 3.57073 3.57768 3.58302 3.58671 3.60064 3.60236 3.61460 3.61918 3.63233 3.64255 3.66345 3.66835 3.68455 3.68637 3.69549 3.69778 3.70234 3.70835 3.71733 3.72786 3.74252 3.75207 3.75674 3.76788 3.78202 3.79270 3.82594 3.82756 3.83725 3.84175 3.85014 3.86238 3.87404 3.88355 3.88478 3.91352 3.92866 3.94027 3.95387 3.97208 3.98891 4.00729 4.01896 4.03228 4.03869 4.05439 4.06672 4.07136 4.07646 4.08893 4.11466 4.13599 4.13782 4.17939 4.18652 4.20166 4.22901 4.23748 4.24411 4.25971 4.26437 4.26836 4.29025 4.29311 4.29526 4.30277 4.31372 4.31662 4.32686 4.33324 4.34237 4.34947 4.36128 4.36562 4.37436 4.37904 4.38270 4.39328 4.41528 4.41962 4.43103 4.43993 4.46349 4.47130 4.48330 4.48806 4.49405 4.50695 4.51846 4.52553 4.53022 4.54722 4.56187 4.57036 4.57396 4.58206 4.58621 4.60046 4.61283 4.61568 4.63235 4.64607 4.65518 4.66438 4.68059 4.68748 4.71054 4.73185 4.75039 4.77776 4.78013 4.78227 4.79927 4.82630 4.83276 4.87714 4.92363 4.93525 4.96109 4.97625 5.01372 5.03626 5.05125 5.06292 5.06671 5.07226 5.08217 5.10756 5.12807 5.13640 5.16408 5.17892 5.18400 5.21233 5.21458 5.21905 5.23011 5.24593 5.25244 5.26203 5.28891 5.29237 5.30158 5.32111 5.33046 5.33861 5.34490 5.35415 5.36611 5.38180 5.40322 5.41313 5.42528 5.46176 5.49183 5.49349 5.50065 5.52078 5.52492 5.54762 5.58073 5.63366 5.66435 5.66537 5.67559 5.69231 5.70663 5.72543 5.73028 5.74414 5.76166 5.76436 5.77877 5.78730 5.79390 5.80679 5.83170 5.85152 5.86659 5.86822 5.87947 5.89038 5.91751 5.92852 5.93892 5.95280 5.95574 5.97847 6.06538 6.08360 6.22426 6.29917 6.36277 6.38268 6.48394 6.61475 6.63935 6.86011 7.08259 7.12000 7.15605 7.15939 7.16825 7.18242 7.20205 7.20419 7.21357 7.22206 7.24989 7.26438 7.27469 7.28836 7.30107 7.31884 7.32561 7.34186 7.35900 7.36863 7.39383 7.40810 7.41800 7.42726 7.43968 7.44626 7.49689 7.51832 7.54350 7.59609 7.60504 7.60847 7.62591 7.64482 7.66234 7.69645 7.73587 7.75288 7.76144 7.77656 7.83551 7.83778 7.85323 7.87469 7.88297 7.90521 7.92681 7.93862 7.99820 8.00414 8.01135 8.05379 8.07080 8.10046 8.14725 8.20094 8.21634 8.23222 8.23601 8.25677 8.29739 8.31671 8.33898 8.38465 8.40794 8.52631 8.53076 8.61658 8.62944 8.86430 9.17214 9.34087 10.10277 10.14641 10.31117 10.50089 10.58427 10.98941 11.28053 14.35101 14.36761 14.38192 14.41887 14.41935 14.43691 14.46424 14.48856 14.49792 14.50343 14.51094 14.52825 14.53281 14.56693 14.66097 14.79826 14.87606 15.01318 15.11643 15.16698 17.87536 17.99326 18.23024 24.01379 24.23915 24.24341 24.39956 24.41454 24.47623 24.48059 24.52925 24.84813 24.97364 25.00149 25.28602 25.38783 25.72921 26.13293 26.42659 27.08516 27.12169 28.45774 28.50277 36.28005 50.08811 50.21008 50.26229 50.30357 190.15368 216.11590 216.18338 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 Cl Cl S O O O O 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 H H H H -1.302709 -0.460973 0.581009 -0.538380 -0.553789 -0.478162 -0.615405 -0.589911 0.335966 -0.206701 0.847368 -0.267349 -0.603467 -0.417226 0.783219 1.014523 -0.413913 0.456699 -0.605639 0.522163 0.155185 -0.523617 0.236186 0.138636 0.162186 0.156306 0.150235 0.169590 0.210225 0.148742 0.200134 0.190332 0.144305 0.161629 0.186000 0.171384 0.151056 0.152791 0.151373 -0.00000 -6.3705 4.0669 0.3177 7.5646 -165.4246 -147.6223 -151.6154 -2.8145 -7.7876 -10.5519 -10.5372 7.2652 3.2720 -2.8145 -7.7876 -10.5519 -147.7688 10.0370 -7.0557 -22.0383 64.6262 2.9613 6.6996 11.8087 4.5848 -23.8976 -6316.2514 -2863.4800 -1699.0385 -51.4810 -110.6418 4.3209 -26.9375 39.6888 11.9167 -1583.6620 -1295.0586 -770.5754 -12.4850 7.1083 14.3568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2022-11-15T00:00:00.000 0 Single Point fenoxasulfone CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2218.3304756 RMSD=4.449e-09 Dipole=-2.9112032,0.5552584,-0.2721687 Quadrupole=-2.9192101,8.9860896,-6.0668796,-2.8524862,-4.5060301,-7.4966917 PG=C01 [X(C14H17Cl2N1O4S1)] 0 -0.3228971252 -0.3388443484 2.7611211435 0 -1.4081823448 -2.0924551506 -3.1622284501 0 2.9873555671 -0.3944375291 0.1514836946 0 1.4345470631 2.9099695385 1.4614885647 0 3.0006204265 -0.6002284991 -1.3037611904 0 4.2224431666 -0.411874203 0.9292787731 0 -3.3257553954 -0.8636152146 -1.349563995 0 2.1992610482 1.7757968029 1.4969025281 0 0.7417637344 3.0391464099 0.1413118515 0 1.2103458264 1.7882609094 -0.6394886297 0 2.101348619 1.1563818364 0.388497798 0 1.2239824528 4.3452854342 -0.4722124325 0 -0.7510206497 3.0330524455 0.4391245416 0 1.8370266757 -1.6355635072 0.882828849 0 0.4420229565 -1.4648765405 0.3671562908 0 -0.5844957869 -0.8744857145 1.1074334871 0 0.1461171172 -1.8366499331 -0.9533894346 0 -1.1034536938 -1.6283359448 -1.5056745458 0 -1.8542710748 -0.6681504732 0.5709884301 0 -2.1334966377 -1.0369068893 -0.7465647049 0 -4.4102053781 -0.2691794132 -0.6181433177 0 -5.6009170516 -0.2114475977 -1.55311568 0 0.3883356363 1.125080231 -0.9174585412 0 1.7652961553 2.0262992787 -1.5490953906 0 2.3059080032 4.3212831149 -0.6185721866 0 0.7430072634 4.5059225516 -1.4412268217 0 0.9812520647 5.1853855604 0.1817337474 0 -1.3193177526 3.120838288 -0.491373927 0 -1.0332049261 2.1036117491 0.9363305372 0 -1.0121573816 3.8700943607 1.0898805713 0 1.9254780112 -1.5120109706 1.9596703219 0 2.2843470069 -2.5853937551 0.5827715912 0 0.9297823086 -2.2609351891 -1.5675185524 0 -2.6143004437 -0.2169031367 1.1906120867 0 -4.1177982887 0.7341621123 -0.285719944 0 -4.6294534472 -0.878756069 0.2663711611 0 -6.4551509734 0.2357883738 -1.038618675 0 -5.8779915265 -1.2145634616 -1.8826617812 0 -5.3687144713 0.391032206 -2.4334087125