Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization dmpa CONF45 water EM64L-G16RevC.01 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 81 81 490 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C10H14Cl2NO2PS)] C1[X(C10H14Cl2NO2PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 300.05726099999987 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2561,-2.4819,-.8111;4.8944,1.3159,.2741;-1.0373,-.9973,2.1761;-1.7619,-.3871,.5025;-.6542,-.2735,-.7123;-2.8016,-1.351,-.2432;-2.4949,1.07,.5637;-3.1652,1.7432,-.5546;-2.8425,3.2278,-.508;-4.6667,1.4989,-.531;.628,.116,-.4642;1.642,-.8358,-.4876;.9449,1.4419,-.2171;-2.4463,-2.6893,-.6048;2.961,-.473,-.2706;2.2578,1.8205,.0091;3.2525,.8568,-.0147;-2.7544,1.3311,-1.4784;-2.7699,1.3819,1.4864;-1.7686,3.4036,-.5735;-3.3203,3.7486,-1.3382;-3.2048,3.6765,.4194;-5.1072,1.8815,.3919;-4.9021,.4375,-.6048;-5.15,2.0067,-1.3665;.1625,2.1892,-.2125;-1.8544,-2.6998,-1.5191;-3.3755,-3.227,-.7756;-1.8934,-3.1851,.194;3.7426,-1.22,-.2933;2.4946,2.8573,.2023; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4807314/Gau-37696.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4807314/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/dmpa/gaussian/water/CONF45/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization dmpa CONF45 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 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 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 1 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 12 17 4 5 6 7 11 14 8 19 9 10 18 20 21 22 23 24 25 12 13 15 16 26 27 28 29 17 30 17 31 1.7214 1.7292 1.9231 1.6478 1.6019 1.6323 1.3628 1.4312 1.4673 1.012 1.5199 1.5214 1.0918 1.0901 1.0903 1.0921 1.0919 1.0897 1.0907 1.3909 1.3855 1.3851 1.385 1.082 1.0892 1.0871 1.0906 1.3852 1.0813 1.3852 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 4 8 7 7 7 9 9 10 8 8 8 20 20 21 8 8 8 23 23 24 5 5 12 1 1 11 11 11 16 6 6 6 27 27 28 12 12 17 13 13 17 2 2 15 4 4 4 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 11 14 8 19 19 9 10 18 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 11 15 15 16 26 26 27 28 29 28 29 29 17 30 30 17 31 31 15 16 16 114.2157 117.3059 114.823 97.7383 105.5428 105.2517 121.1946 121.2729 125.8863 115.5525 115.422 109.138 111.427 107.4444 111.4638 108.3421 108.8945 111.3959 110.5037 110.9096 107.9912 108.1546 107.7515 110.7905 111.6281 110.5277 108.1446 107.7942 107.8134 119.1643 121.4109 119.4111 119.6079 119.5627 120.8243 120.5027 119.7578 119.7355 110.8509 106.8578 111.4657 109.1408 109.5672 108.8798 118.7355 120.2666 120.9957 119.1928 119.9408 120.8664 119.0484 119.6227 121.3285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 4 19 19 19 7 7 7 10 10 10 18 18 18 7 7 7 9 9 9 18 18 18 5 5 13 13 5 5 12 12 1 1 11 11 11 11 26 26 12 12 30 30 13 13 31 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 6 6 6 7 7 7 7 7 7 11 11 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 14 14 14 8 19 8 19 8 19 12 13 27 28 29 9 10 18 9 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 15 1 15 16 26 16 26 17 30 17 30 17 31 17 31 2 16 2 16 2 15 2 15 -35.5587 -160.2211 91.5178 -57.4568 64.9554 173.4577 -177.9132 -18.9718 55.3793 -145.6793 -47.3707 111.5707 105.7583 -75.5951 -79.8337 161.3477 42.501 -139.9066 96.571 -22.6354 61.1281 -62.3943 178.3993 59.2461 179.2919 -61.28 -177.2534 -57.2075 62.2206 -57.456 62.5898 -177.9821 60.4828 -60.1061 179.903 -61.7073 177.7038 57.7129 178.8225 58.2336 -61.7573 -0.6621 178.5126 -179.3362 -0.1614 -178.8397 0.428 -0.1963 179.0713 179.8625 -0.6693 0.6874 -179.8445 0.0157 -179.919 -179.2521 0.8132 179.351 -0.8768 -0.1132 179.6591 -179.6983 0.5307 0.2358 -179.5352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 507 A 490 A 786 507 1838.3235942012 31 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= 490 RedAO= T EigKep= 1.15D-06 NBF= 490 NBsUse= 489 1.00D-06 EigRej= 7.58D-07 NBFU= 489 Berny optimization. local minimum Step number 17 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00404 0.00429 0.00490 0.00504 0.01620 0.02087 0.02220 0.02226 0.02266 0.02283 0.02285 0.02287 0.02288 0.02306 0.02492 0.03003 0.03293 0.04304 0.04788 0.05640 0.05652 0.05749 0.05773 0.06415 0.10235 0.10388 0.10691 0.12482 0.14399 0.14933 0.15370 0.15676 0.15926 0.15972 0.15997 0.16002 0.16004 0.16033 0.16084 0.16117 0.16226 0.16287 0.17789 0.19002 0.19817 0.20969 0.22334 0.22417 0.22829 0.24068 0.24596 0.24996 0.25193 0.26006 0.27978 0.29354 0.30373 0.31930 0.32826 0.34536 0.34578 0.34601 0.34726 0.34776 0.34809 0.34872 0.34931 0.35036 0.35178 0.35537 0.35840 0.35906 0.36360 0.37754 0.42477 0.43386 0.43885 0.44229 0.45369 0.45727 0.47713 0.48019 0.48445 0.50618 0.51041 0.53800 -4.76078273e-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 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 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 3.30974 3.33084 3.69006 3.13076 3.04768 3.09870 2.61118 2.74845 2.80715 1.91637 2.88522 2.88954 2.06439 2.06368 2.06548 2.06923 2.06883 2.06255 2.06653 2.64027 2.62839 2.62920 2.62817 2.04458 2.05990 2.05594 2.06278 2.62740 2.04378 2.62807 2.04428 2.00180 2.04458 2.00860 1.69427 1.82722 1.85011 2.14150 2.11701 2.17935 2.00750 2.00633 1.89767 1.94537 1.85753 1.95104 1.90051 1.90891 1.94340 1.92032 1.92567 1.89382 1.89280 1.88651 1.92325 1.93858 1.92280 1.89480 1.88869 1.89462 2.08553 2.10773 2.08923 2.09410 2.08281 2.10622 2.10211 2.07563 2.10544 1.91676 1.84646 1.92639 1.92589 1.92710 1.91977 2.06731 2.10109 2.11478 2.07429 2.10125 2.10764 2.07329 2.08272 2.12717 -0.69287 -2.86180 1.52514 -1.04842 1.08893 2.96596 3.12848 -0.48061 0.91467 -2.69443 -0.86531 1.80878 1.84720 -1.33455 -1.22066 2.98418 0.90803 -2.55720 1.56756 -0.51247 1.05162 -1.10680 3.09635 1.02651 3.12694 -1.07622 -3.10164 -1.00122 1.07881 -0.99061 1.10982 -3.09334 1.06928 -1.03120 -3.13114 -1.05856 3.12415 1.02420 3.11848 1.01800 -1.08195 -0.02792 3.10190 -3.12978 0.00003 -3.10612 0.03213 -0.00478 3.13347 3.13685 -0.00777 0.00696 -3.13766 0.00234 3.14145 -3.13586 0.00325 3.13647 -0.00955 -0.00207 3.13510 -3.14109 0.00496 0.00300 -3.13414 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 -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 -0.00001 -0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00010 0.00011 0.00011 0.00008 0.00010 0.00009 0.00007 0.00004 0.00004 0.00001 0.00006 0.00003 -0.00001 -0.00005 -0.00003 -0.00004 -0.00005 -0.00005 -0.00003 -0.00005 -0.00002 -0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00006 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00009 0.00002 0.00001 0.00003 -0.00003 -0.00000 -0.00007 -0.00005 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00000 -0.00004 -0.00002 0.00002 -0.00002 0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00009 0.00009 0.00009 -0.00002 0.00003 -0.00001 0.00020 0.00002 0.00018 -0.00001 0.00019 0.00001 -0.00013 -0.00017 0.00011 0.00010 0.00010 -0.00009 -0.00007 -0.00011 0.00010 0.00012 0.00008 -0.00010 -0.00011 -0.00011 -0.00012 -0.00013 -0.00013 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00003 -0.00004 -0.00004 -0.00006 -0.00007 -0.00008 0.00007 -0.00001 0.00011 0.00003 0.00001 0.00005 -0.00003 0.00001 -0.00008 -0.00007 -0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00003 3.30979 3.33087 3.69005 3.13074 3.04770 3.09873 2.61119 2.74839 2.80713 1.91638 2.88524 2.88954 2.06439 2.06368 2.06547 2.06923 2.06883 2.06255 2.06653 2.64027 2.62838 2.62918 2.62818 2.04459 2.05991 2.05595 2.06279 2.62740 2.04378 2.62806 2.04427 2.00184 2.04456 2.00860 1.69426 1.82719 1.85012 2.14147 2.11700 2.17932 2.00747 2.00632 1.89763 1.94538 1.85752 1.95105 1.90051 1.90895 1.94339 1.92029 1.92568 1.89383 1.89281 1.88653 1.92325 1.93860 1.92278 1.89480 1.88869 1.89463 2.08557 2.10768 2.08924 2.09410 2.08280 2.10623 2.10210 2.07561 2.10547 1.91678 1.84648 1.92639 1.92588 1.92708 1.91976 2.06728 2.10111 2.11479 2.07428 2.10126 2.10765 2.07327 2.08272 2.12719 -0.69278 -2.86170 1.52523 -1.04843 1.08896 2.96595 3.12869 -0.48060 0.91484 -2.69444 -0.86511 1.80879 1.84707 -1.33472 -1.22055 2.98428 0.90813 -2.55729 1.56749 -0.51258 1.05172 -1.10668 3.09643 1.02641 3.12682 -1.07633 -3.10176 -1.00135 1.07869 -0.99068 1.10974 -3.09341 1.06920 -1.03128 -3.13123 -1.05859 3.12411 1.02416 3.11842 1.01794 -1.08202 -0.02785 3.10189 -3.12967 0.00006 -3.10612 0.03217 -0.00481 3.13348 3.13677 -0.00783 0.00696 -3.13765 0.00234 3.14145 -3.13589 0.00321 3.13648 -0.00957 -0.00207 3.13506 -3.14110 0.00498 0.00299 -3.13412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000456 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.546334e-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 1 2 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 12 17 4 5 6 7 11 14 8 19 9 10 18 20 21 22 23 24 25 12 13 15 16 26 27 28 29 17 30 17 31 1.7514 1.7626 1.9527 1.6567 1.6128 1.6398 1.3818 1.4544 1.4855 1.0141 1.5268 1.5291 1.0924 1.0921 1.093 1.095 1.0948 1.0915 1.0936 1.3972 1.3909 1.3913 1.3908 1.0819 1.0901 1.088 1.0916 1.3904 1.0815 1.3907 1.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 4 4 4 4 8 7 7 7 9 9 10 8 8 8 20 20 21 8 8 8 23 23 24 5 5 12 1 1 11 11 11 16 6 6 6 27 27 28 12 12 17 13 13 17 2 2 15 4 4 4 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 11 14 8 19 19 9 10 18 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 11 15 15 16 26 26 27 28 29 28 29 29 17 30 30 17 31 31 15 16 16 114.6945 117.1456 115.0846 97.0745 104.6918 106.0033 122.6989 121.2957 124.8677 115.0215 114.9544 108.7285 111.4615 106.4285 111.7865 108.8911 109.3725 111.3486 110.0262 110.333 108.5076 108.4493 108.0893 110.1944 111.0727 110.1684 108.564 108.2139 108.5537 119.4919 120.764 119.7043 119.9831 119.3361 120.6774 120.4422 118.9246 120.6329 109.8224 105.7945 110.3739 110.3452 110.4149 109.9949 118.4481 120.3837 121.168 118.8482 120.3927 120.7589 118.7907 119.3312 121.8776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 4 19 19 19 7 7 7 10 10 10 18 18 18 7 7 7 9 9 9 18 18 18 5 5 13 13 5 5 12 12 1 1 11 11 11 11 26 26 12 12 30 30 13 13 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 6 6 6 7 7 7 7 7 7 11 11 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 11 11 14 14 14 8 19 8 19 8 19 12 13 27 28 29 9 10 18 9 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 15 1 15 16 26 16 26 17 30 17 30 17 31 17 31 2 16 2 16 2 15 2 -39.6986 -163.9689 87.3841 -60.0699 62.3913 169.9368 179.2488 -27.5372 52.4067 -154.3793 -49.5783 103.6357 105.8369 -76.4642 -69.9386 170.9809 52.0261 -146.5169 89.8148 -29.3624 60.2533 -63.415 177.4078 58.8147 179.1603 -61.6627 -177.7111 -57.3655 61.8115 -56.7578 63.5878 -177.2352 61.2652 -59.0831 -179.4013 -60.6511 179.0006 58.6824 178.6756 58.3273 -61.9909 -1.5997 177.7256 -179.3234 0.002 -177.9678 1.8407 -0.2737 179.5348 179.7285 -0.445 0.3988 -179.7747 0.1339 179.9917 -179.6713 0.1864 179.7065 -0.5471 -0.1185 179.6279 -179.971 0.284 0.1718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0387654254 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2561,-2.4819,-.8111;4.8944,1.3159,.2741;-1.0373,-.9973,2.1761;-1.7619,-.3871,.5025;-.6542,-.2735,-.7123;-2.8016,-1.351,-.2432;-2.4949,1.07,.5637;-3.1652,1.7433,-.5546;-2.8425,3.2278,-.508;-4.6667,1.4989,-.531;.628,.116,-.4642;1.642,-.8358,-.4876;.9449,1.4419,-.2171;-2.4463,-2.6893,-.6048;2.961,-.473,-.2706;2.2578,1.8205,.0091;3.2525,.8568,-.0147;-2.7544,1.3311,-1.4784;-2.7699,1.3819,1.4864;-1.7686,3.4036,-.5735;-3.3203,3.7486,-1.3382;-3.2048,3.6765,.4193;-5.1072,1.8815,.3919;-4.9021,.4375,-.6048;-5.15,2.0067,-1.3666;.1625,2.1892,-.2125;-1.8544,-2.6998,-1.5191;-3.3755,-3.227,-.7756;-1.8934,-3.1851,.194;3.7426,-1.22,-.2933;2.4946,2.8573,.2023; 0.000000 5.370123 0.000000 4.048093 6.644875 0.000000 3.901492 6.874499 1.923114 0.000000 2.921682 5.855462 3.002238 1.647845 0.000000 4.250489 8.161425 3.015107 1.601898 2.447923 0.000000 5.345669 7.399128 2.999724 1.632275 2.611740 2.570226 0.000000 6.120933 8.113390 4.415358 2.761394 3.224467 3.131027 1.467334 0.000000 7.034982 8.007957 5.321173 3.905955 4.133903 4.586567 2.434227 1.519894 0.000000 7.141791 9.596723 5.170322 3.614334 4.390261 3.418072 2.469603 1.521436 2.513392 0.000000 2.695145 4.493035 3.314195 2.626589 1.362814 3.736702 3.423352 4.128511 4.661510 5.472741 0.000000 1.721434 3.973414 3.781576 3.573221 2.374718 4.480069 4.674550 5.455749 6.051756 6.727007 1.390892 0.000000 3.980682 3.981920 3.950540 3.345139 2.396864 4.673050 3.546929 4.134968 4.197472 5.620707 1.385489 2.397252 0.000000 3.713939 8.408351 3.547016 2.644716 3.009890 1.431162 3.937011 4.490792 5.931145 4.741009 4.164215 4.490396 5.358893 0.000000 2.689721 2.689764 4.716821 4.786529 3.647579 5.829216 5.731008 6.520979 6.887173 7.882809 2.414002 1.385099 2.781059 5.853459 0.000000 4.492943 2.697534 4.847015 4.612431 3.658523 5.976557 4.843465 5.452761 5.316114 6.952972 2.405325 2.771554 1.384952 6.545497 2.415111 0.000000 3.970726 1.729183 5.161407 5.192188 4.126329 6.448167 5.780414 6.501111 6.558534 7.961974 2.763865 2.383707 2.389195 6.737912 1.385186 1.385187 0.000000 5.573934 7.847034 4.661089 2.803844 2.751826 2.953250 2.075027 1.091840 2.132284 2.140734 3.734409 5.000553 3.910003 4.125824 6.113888 5.251110 6.200833 0.000000 6.034554 7.759895 3.022962 2.261327 3.471354 3.234319 1.012034 2.110033 2.718481 2.771517 4.117385 5.317847 4.087233 4.588281 6.274650 5.258538 6.228840 2.965255 0.000000 6.621503 7.033725 5.240546 3.940468 3.844721 4.876653 2.695633 2.169659 1.090148 3.468193 4.069901 5.441677 3.367290 6.130551 6.122839 4.365520 5.657767 2.466881 3.054977 0.000000 7.748597 8.717741 6.331377 4.787614 4.865910 5.241553 3.387252 2.158617 1.090272 2.743293 5.435893 6.809147 4.976928 6.538287 7.643070 6.053745 7.301775 2.486802 3.725908 1.763899 0.000000 7.703256 8.437529 5.443269 4.313041 4.836188 5.086948 2.705331 2.165081 1.092105 2.789648 5.305539 6.683953 4.755973 6.492163 7.464078 5.783902 7.059516 3.050449 2.567677 1.767209 1.762794 0.000000 7.808889 10.018314 5.294832 4.043571 5.068783 4.020978 2.740822 2.164801 2.784074 1.091905 6.061578 7.328666 6.098580 5.382086 8.430857 7.375189 8.432108 3.055644 2.628766 3.794041 3.110053 2.615648 0.000000 6.818309 9.875042 4.972821 3.430353 4.308340 2.782356 2.749531 2.173562 3.469423 1.089704 5.541239 6.667884 5.945349 3.975960 7.922745 7.318047 8.186703 2.484868 3.132273 4.314771 3.742145 3.797469 1.766576 0.000000 7.841868 10.200962 6.203959 4.550101 5.083277 4.248656 3.413606 2.160587 2.748164 1.090684 6.146101 7.415116 6.228042 5.472077 8.552136 7.536747 8.587910 2.491577 3.767538 3.743477 2.526434 3.124282 1.763445 1.761882 0.000000 4.834651 4.836403 4.159269 3.294258 2.642296 4.617351 2.986172 3.374830 3.193108 4.888678 2.139737 3.378654 1.082017 5.546177 3.862985 2.139017 3.370878 3.293473 3.483827 2.309577 3.978493 3.735001 5.313174 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2.710487 2.166090 1.094991 2.795986 5.385094 6.763783 4.824030 6.509007 7.538331 5.841590 7.118819 3.058521 2.557675 1.774384 1.771128 0.000000 7.775889 10.009450 5.347084 3.991673 4.970882 3.883839 2.757923 2.166188 2.785105 1.094780 5.994095 7.275248 6.030380 5.251316 8.388217 7.322610 8.384296 3.063505 2.649246 3.795566 3.107236 2.603913 0.000000 6.687432 9.708855 4.983994 3.329955 4.090102 2.624140 2.752811 2.174736 3.482196 1.091454 5.341444 6.488540 5.730277 3.804394 7.742583 7.111644 7.987428 2.492636 3.141653 4.325294 3.757218 3.796942 1.775006 0.000000 7.775546 10.005501 6.246181 4.509445 4.945171 4.181378 3.435654 2.164948 2.768658 1.093563 5.985860 7.272772 6.015993 5.377621 8.385390 7.311288 8.378789 2.503642 3.792660 3.764242 2.542695 3.140998 1.772805 1.773902 0.000000 4.867836 4.881455 4.297424 3.312312 2.632177 4.592764 2.932169 3.177633 3.113376 4.701847 2.135613 3.385531 1.081946 5.524983 3.878070 2.153668 3.383293 2.925070 3.564155 2.277352 3.822474 3.802539 5.223298 5.135043 5.199453 0.000000 3.194470 8.004462 4.097261 3.011062 2.696860 2.092553 4.321217 4.707778 6.123250 5.013638 3.791583 4.023975 5.045291 1.090052 5.388280 6.192813 6.313496 4.156510 5.090312 6.270997 6.644907 6.782707 5.777648 4.261936 5.622521 5.297929 0.000000 4.791052 9.590165 4.502085 3.541780 3.961805 2.039702 4.623684 4.979112 6.501406 4.765324 5.225306 5.621689 6.366749 1.087959 7.003700 7.617524 7.869900 4.711271 5.170473 6.910966 6.997013 6.974273 5.347311 3.777142 5.405619 6.418334 1.787877 0.000000 3.585124 8.446339 3.172227 2.889908 3.374475 2.100551 4.381630 5.202764 6.620412 5.411879 4.373218 4.519623 5.613691 1.091578 5.835460 6.722285 6.793772 4.999659 4.852348 6.806820 7.330916 7.035231 5.887373 4.621402 6.248341 5.876951 1.791606 1.785318 0.000000 2.858797 2.866689 5.508963 5.690330 4.549190 6.641488 6.699760 7.444482 7.946835 8.734119 3.403728 2.151187 3.877785 6.483011 1.081524 3.412268 2.158537 6.895429 7.320340 7.229202 8.642822 8.602519 9.365047 8.638162 9.364420 4.959567 5.881923 7.518439 6.263048 0.000000 5.621087 2.872277 5.802939 5.429291 4.557942 6.817843 5.287329 5.639102 5.278112 7.168078 3.395713 3.869695 2.151008 7.521718 3.409704 1.081784 2.154805 5.362531 5.740206 4.237095 5.862735 5.818780 7.625382 7.623071 7.610663 2.489364 7.152720 8.515220 7.682353 4.304859 0.000000 C10H14Cl2NO2PS 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.364,-2.5948,-.7678;5.083,1.2347,.2173;-1.0425,-1.1761,2.1837;-1.6877,-.4238,.5012;-.5455,-.3216,-.6944;-2.7655,-1.2915,-.3274;-2.3124,1.0884,.6101;-2.8487,1.87,-.5336;-2.5579,3.3498,-.2954;-4.3418,1.6106,-.7373;.762,.0511,-.4477;1.7692,-.917,-.4702;1.092,1.3838,-.2249;-2.4519,-2.6289,-.8053;3.0997,-.5619,-.2719;2.4158,1.7571,-.019;3.4011,.7759,-.0429;-2.2995,1.5396,-1.4183;-2.7085,1.3249,1.5132;-1.4864,3.5326,-.1909;-2.9312,3.9442,-1.1332;-3.0586,3.6941,.6155;-4.9031,1.9156,.1518;-4.5344,.5527,-.924;-4.7118,2.1874,-1.5896;.3029,2.1241,-.2176;-1.7177,-2.5716,-1.6089;-3.389,-3.0377,-1.1774;-2.0742,-3.2457,.0123;3.8759,-1.3148,-.2939;2.6715,2.7939,.1541; 0.4657081 0.2000536 0.1609642 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= 501 501 501 501 501 MxSgAt= 31 MxSgA2= 31. 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= 490 RedAO= T EigKep= 1.13D-06 NBF= 490 NBsUse= 489 1.00D-06 EigRej= 7.72D-07 NBFU= 489 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= 502 502 502 502 502 MxSgAt= 31 MxSgA2= 31. 1 -1.38370699e+00 1.37358315e+00 -1.23971153e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 16 15 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002380138 -0.014271370 -0.002527226 0.014291709 0.004086078 0.002429745 0.006161022 -0.005324916 0.014137554 -0.005682047 0.006005489 -0.003025367 -0.010304790 -0.002541417 -0.006075254 -0.006328611 0.004737838 -0.001116204 0.001933683 -0.000751971 0.004053064 -0.001722022 0.002578352 -0.005773152 0.002002801 0.004300727 -0.000653087 -0.004522224 -0.001805046 -0.000719977 0.008401057 0.004306069 0.000346354 0.002545487 0.005262725 0.000471901 -0.002745160 0.005133100 -0.000571193 0.001526440 -0.012617219 -0.004282177 0.004088488 -0.003302232 0.000371938 -0.000264489 0.005227266 0.000988740 -0.007176756 -0.002339092 -0.001306723 0.001139897 -0.001348240 0.000109000 -0.000352604 0.000086480 0.001113636 0.001671023 -0.000255407 0.000086095 -0.001235197 0.000443120 -0.001639429 -0.000894994 0.000005011 0.002037404 0.000047821 0.000981478 0.002056708 0.000762310 -0.002182487 0.000308843 -0.000358105 0.001318577 -0.001698176 -0.001276917 -0.001104155 0.000186762 0.001148841 0.001997386 -0.000851540 -0.001873694 0.000389548 0.000058125 0.000456830 0.000543732 0.001458576 0.000205340 -0.000244749 -0.000090183 0.000734999 0.000685323 0.000115242 0.014291709 0.004162545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2255.01832500443 -2255.01832815853 -0.000003154101 -2255.01832813698 0.000000021551 -2255.01832820055 -0.000000063575 -2255.01832820071 -0.000000000155 -2255.01832820086 -0.000000000153 -2255.01832820096 -0.000000000095 -2255.01832820084 0.000000000117 -2255.01832820082 0.000000000016 -2255.01832820 9 2.249213509786e+03 -8.981103489586e+03 2.652926207487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324097088 LenY= 11323839532 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) PT30602.600S 2023-02-26T07:18:16.000 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.391046 0.335302 -0.309550 0.141326 -0.130491 -0.131975 -0.327221 0.076490 -0.613758 -0.561487 -1.859435 0.929898 -0.421238 -0.316693 -0.051179 -0.557029 0.724581 0.174906 0.371280 0.156974 0.158899 0.158237 0.160403 0.161001 0.157400 0.202235 0.195645 0.188776 0.202925 0.204090 0.188643 -0.00000 -101.56645 -101.56420 -88.81124 -77.19852 -19.17580 -19.16203 -14.32842 -10.26345 -10.25518 -10.25189 -10.22163 -10.21350 -10.20455 -10.19823 -10.19691 -10.15525 -10.15284 -9.48113 -9.47876 -7.89923 -7.24584 -7.24331 -7.23597 -7.23543 -7.23364 -7.23327 -6.67977 -5.86376 -5.85586 -5.85567 -4.84253 -4.84145 -4.83969 -1.09965 -1.05286 -0.92625 -0.91518 -0.88302 -0.83924 -0.78689 -0.76593 -0.74910 -0.72814 -0.70484 -0.68529 -0.64873 -0.63187 -0.59995 -0.59149 -0.54998 -0.52969 -0.51215 -0.50493 -0.48472 -0.47438 -0.46796 -0.45825 -0.45154 -0.45072 -0.43878 -0.42130 -0.41609 -0.40955 -0.40081 -0.39479 -0.38417 -0.37798 -0.37066 -0.35599 -0.35048 -0.34367 -0.33962 -0.33304 -0.33079 -0.32586 -0.32309 -0.28397 -0.27224 -0.25895 -0.25040 -0.24665 -0.03972 -0.03481 -0.01227 -0.00181 0.01042 0.01386 0.01756 0.02370 0.02705 0.03069 0.03244 0.03694 0.04265 0.04860 0.05130 0.05523 0.05880 0.06099 0.06492 0.06953 0.07185 0.07524 0.08016 0.08327 0.08741 0.08910 0.09780 0.09837 0.09874 0.10245 0.10696 0.10820 0.11426 0.11536 0.12091 0.12286 0.12789 0.12860 0.13361 0.13660 0.13929 0.14700 0.15048 0.15216 0.15663 0.16068 0.16267 0.16898 0.17581 0.17655 0.18019 0.18828 0.19275 0.19438 0.19671 0.20130 0.20397 0.20531 0.20993 0.21725 0.22039 0.22255 0.22437 0.22900 0.23257 0.23388 0.23675 0.23892 0.24462 0.24482 0.24924 0.25305 0.25558 0.25996 0.26226 0.26908 0.27621 0.27864 0.28584 0.29101 0.29309 0.29698 0.29957 0.30406 0.30833 0.31444 0.32164 0.32589 0.33003 0.33232 0.33678 0.33875 0.35641 0.35766 0.36099 0.36995 0.37323 0.37959 0.39012 0.39971 0.40496 0.41330 0.41723 0.42501 0.43534 0.44748 0.45347 0.45935 0.46256 0.46853 0.47326 0.47980 0.50010 0.50540 0.50886 0.51381 0.51707 0.53112 0.53630 0.54255 0.55727 0.56225 0.56363 0.57200 0.57376 0.58342 0.58698 0.59600 0.60250 0.61236 0.62040 0.62926 0.63388 0.64722 0.65295 0.66088 0.67071 0.67359 0.67688 0.68367 0.69111 0.70631 0.70900 0.71187 0.72242 0.72511 0.73410 0.74033 0.74680 0.75128 0.76792 0.76893 0.77625 0.80548 0.82081 0.83104 0.83763 0.83922 0.84213 0.84592 0.85015 0.85387 0.85666 0.85848 0.86927 0.87219 0.87719 0.88420 0.89997 0.90371 0.90979 0.92276 0.92920 0.93778 0.94962 0.95815 0.96163 0.96434 0.97492 0.97723 0.99653 1.00051 1.02000 1.03640 1.03970 1.04864 1.06127 1.06709 1.07852 1.08969 1.10083 1.11650 1.11999 1.13330 1.14452 1.17791 1.19024 1.19928 1.21963 1.22521 1.23924 1.24709 1.25361 1.26084 1.26713 1.29631 1.31388 1.32827 1.34152 1.35295 1.36045 1.40491 1.42787 1.44181 1.46466 1.47358 1.47979 1.50247 1.50469 1.50650 1.52252 1.54162 1.55209 1.55630 1.57536 1.58142 1.59105 1.59657 1.60146 1.60921 1.61811 1.62256 1.62852 1.64160 1.65097 1.66552 1.68354 1.69958 1.70176 1.70339 1.71124 1.72954 1.74871 1.75385 1.76427 1.77263 1.78838 1.81119 1.81869 1.82895 1.83910 1.85588 1.87615 1.87963 1.89081 1.90418 1.92342 1.92737 1.94760 1.95620 1.96022 1.96974 1.98362 2.00067 2.01718 2.02689 2.03523 2.06199 2.06647 2.07602 2.11793 2.13433 2.14317 2.15745 2.17125 2.18501 2.19517 2.22811 2.23962 2.24896 2.27378 2.28292 2.30668 2.30809 2.34262 2.36461 2.37409 2.42198 2.42961 2.44289 2.44856 2.45246 2.47283 2.49236 2.51239 2.51361 2.52976 2.53782 2.54335 2.54822 2.55594 2.56304 2.57676 2.58673 2.59683 2.60926 2.62363 2.64741 2.65551 2.66643 2.69754 2.70769 2.71959 2.72678 2.73907 2.75377 2.76406 2.76795 2.77473 2.78783 2.79497 2.80175 2.83781 2.84300 2.85460 2.88334 2.91070 2.92093 2.93060 2.95293 2.97889 3.00472 3.02157 3.04989 3.05937 3.09237 3.09657 3.12711 3.13806 3.16518 3.18624 3.22203 3.28454 3.30876 3.34027 3.35719 3.39387 3.43872 3.55049 3.56969 3.62587 3.78017 3.78522 3.79346 3.79905 3.81690 3.83376 3.85268 3.85491 3.95252 4.03706 4.06827 4.10396 4.15353 4.16023 4.32313 4.39873 4.79412 4.82350 5.02829 5.08038 5.11350 5.22264 5.46851 5.67173 7.21535 8.00086 9.76569 9.81530 13.98284 14.02086 14.06993 17.37978 17.38941 17.51580 23.48604 23.80976 23.86648 23.91487 23.92588 23.98112 23.98596 24.01577 24.06188 24.15258 25.82344 25.90910 26.11299 26.29796 26.57871 26.68623 35.54829 49.90409 49.93932 163.33984 189.20245 215.75584 215.81498 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.412959 0.340854 -0.274210 0.063541 -0.171095 -0.137939 -0.330785 0.150998 -0.634139 -0.588497 -1.768448 1.040845 -0.511273 -0.315391 -0.185087 -0.552089 0.746938 0.171559 0.374955 0.156787 0.161085 0.159367 0.162983 0.167308 0.158861 0.205760 0.200676 0.190847 0.202471 0.208258 0.191903 -0.00000 -1.33830356e+00 1.55556322e+00 -1.38319532e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4016 3.9538 -3.5157 6.2900 -127.9538 -117.6556 -139.2481 -6.6569 3.4000 6.3395 0.3320 10.6302 -10.9622 -6.6569 3.4000 6.3395 -61.7869 -2.1791 -25.9104 -29.4862 -2.6548 -9.2492 -8.4354 8.2994 -17.4125 -13.1932 -6000.7434 -2246.9029 -811.7738 -126.1269 10.4174 70.3488 50.7046 36.8630 37.6388 -1267.0053 -1110.0648 -523.2081 46.7425 43.8220 -26.3676 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2255.0183282 4.508E-9 7.06E-6 0.6862564,7.9930847,-8.6793411,-4.9778318,2.4118283,4.1391327 C01 [X(C10H14Cl2N1O2P1S1)] -1.4197555 1.4443235 -1.4220713 0.000001784 -0.000005079 -0.000010833 0.000006999 0.000006738 0.000006101 -0.000003226 -0.000006874 -0.000004133 0.000014873 -0.000009487 0.000002443 -0.000011847 0.000011719 -0.000008421 0.000001420 -0.000020555 -0.000015897 -0.000000998 0.000009811 -0.000005868 -0.000006312 -0.000008242 -0.000001186 -0.000001332 0.000003442 0.000011495 -0.000000491 -0.000003070 0.000002198 0.000011363 -0.000007451 0.000005445 0.000006046 0.000021096 0.000002984 -0.000001776 0.000002844 -0.000000551 -0.000001627 0.000017025 -0.000003422 0.000002766 -0.000001190 -0.000001566 0.000004461 0.000003198 0.000005880 -0.000020545 0.000001192 0.000002187 0.000001865 0.000001364 0.000003542 -0.000001165 -0.000006431 0.000002752 -0.000002778 -0.000000159 0.000008727 -0.000002286 -0.000002606 0.000008746 -0.000003653 -0.000004253 0.000008217 -0.000001761 -0.000005607 0.000001987 -0.000000585 -0.000001686 -0.000001818 0.000000391 0.000000168 0.000003260 -0.000003534 -0.000000754 0.000005720 0.000005330 0.000001645 -0.000010265 0.000003692 -0.000001947 -0.000012567 0.000003851 -0.000002757 -0.000010838 0.000001910 0.000005687 -0.000002464 -0.000002835 0.000002220 0.000008144 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2877,-2.5544,-.6473;4.8977,1.4355,.0702;-1.0989,-1.0762,2.2911;-1.8059,-.4256,.5912;-.6944,-.3432,-.6346;-2.8722,-1.3659,-.1704;-2.4781,1.0691,.6442;-3.0654,1.778,-.5216;-2.819,3.276,-.3595;-4.5532,1.4612,-.6776;.605,.0828,-.4366;1.6432,-.8523,-.4378;.8951,1.4345,-.2839;-2.5248,-2.7136,-.5928;2.9652,-.4454,-.2878;2.21,1.8597,-.127;3.2267,.9108,-.1285;-2.5252,1.424,-1.4027;-2.8619,1.3351,1.5444;-1.7521,3.4981,-.289;-3.2304,3.8177,-1.215;-3.3107,3.6467,.546;-5.1045,1.7895,.2093;-4.7145,.3899,-.8102;-4.961,1.9846,-1.5468;.0822,2.1484,-.2924;-1.8108,-2.6707,-1.4154;-3.4557,-3.1696,-.9232;-2.1087,-3.2785,.2434;3.7654,-1.173,-.2931;2.4347,2.9112,-.0085; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization dmpa CONF45 water EM64L-G16RevC.01 87 C1[X(C10H14Cl2NO2PS)] 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2877,-2.5544,-.6472;4.8977,1.4355,.0702;-1.0989,-1.0762,2.2911;-1.8059,-.4256,.5912;-.6944,-.3432,-.6346;-2.8722,-1.3659,-.1704;-2.4781,1.0691,.6442;-3.0654,1.778,-.5216;-2.819,3.276,-.3595;-4.5532,1.4612,-.6776;.605,.0828,-.4366;1.6432,-.8523,-.4378;.8951,1.4345,-.2839;-2.5248,-2.7136,-.5928;2.9652,-.4454,-.2878;2.21,1.8597,-.127;3.2267,.9108,-.1285;-2.5252,1.424,-1.4027;-2.8619,1.3351,1.5444;-1.7521,3.4981,-.289;-3.2304,3.8177,-1.215;-3.3107,3.6467,.546;-5.1045,1.7895,.2093;-4.7145,.3899,-.8102;-4.961,1.9846,-1.5468;.0822,2.1484,-.2924;-1.8108,-2.6707,-1.4154;-3.4557,-3.1696,-.9232;-2.1087,-3.2785,.2434;3.7654,-1.173,-.2931;2.4347,2.9112,-.0085; Optimization dmpa CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 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 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 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 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 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/3_herbicides/dmpa/gaussian/water/CONF45/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 1 2 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 12 17 4 5 6 7 11 14 8 19 9 10 18 20 21 22 23 24 25 12 13 15 16 26 27 28 29 17 30 17 31 1.7514 1.7626 1.9527 1.6567 1.6128 1.6398 1.3818 1.4544 1.4855 1.0141 1.5268 1.5291 1.0924 1.0921 1.093 1.095 1.0948 1.0915 1.0936 1.3972 1.3909 1.3913 1.3908 1.0819 1.0901 1.088 1.0916 1.3904 1.0815 1.3907 1.0818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 5 5 6 4 4 4 4 8 7 7 7 9 9 10 8 8 8 20 20 21 8 8 8 23 23 24 5 5 12 1 1 11 11 11 16 6 6 6 27 27 28 12 12 17 13 13 17 2 2 15 4 4 4 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 11 14 8 19 19 9 10 18 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 11 15 15 16 26 26 27 28 29 28 29 29 17 30 30 17 31 31 15 16 16 114.6945 117.1456 115.0846 97.0745 104.6918 106.0033 122.6989 121.2957 124.8677 115.0215 114.9544 108.7285 111.4615 106.4285 111.7865 108.8911 109.3725 111.3486 110.0262 110.333 108.5076 108.4493 108.0893 110.1944 111.0727 110.1684 108.564 108.2139 108.5537 119.4919 120.764 119.7043 119.9831 119.3361 120.6774 120.4422 118.9246 120.6329 109.8224 105.7945 110.3739 110.3452 110.4149 109.9949 118.4481 120.3837 121.168 118.8482 120.3927 120.7589 118.7907 119.3312 121.8776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 4 19 19 19 7 7 7 10 10 10 18 18 18 7 7 7 9 9 9 18 18 18 5 5 13 13 5 5 12 12 1 1 11 11 11 11 26 26 12 12 30 30 13 13 31 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 6 6 6 7 7 7 7 7 7 11 11 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 14 14 14 8 19 8 19 8 19 12 13 27 28 29 9 10 18 9 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 15 1 15 16 26 16 26 17 30 17 30 17 31 17 31 2 16 2 16 2 15 2 15 -39.6986 -163.9689 87.3841 -60.0699 62.3913 169.9368 179.2488 -27.5372 52.4067 -154.3793 -49.5783 103.6357 105.8369 -76.4642 -69.9386 170.9809 52.0261 -146.5169 89.8148 -29.3624 60.2533 -63.415 177.4078 58.8147 179.1603 -61.6627 -177.7111 -57.3655 61.8115 -56.7578 63.5878 -177.2352 61.2652 -59.0831 -179.4013 -60.6511 179.0006 58.6824 178.6756 58.3273 -61.9909 -1.5997 177.7256 -179.3234 0.002 -177.9678 1.8407 -0.2737 179.5348 179.7285 -0.445 0.3988 -179.7747 0.1339 179.9917 -179.6713 0.1864 179.7065 -0.5471 -0.1185 179.6279 -179.971 0.284 0.1718 -179.5732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00192 0.00264 0.00326 0.00345 0.00374 0.00683 0.00882 0.01118 0.01622 0.01696 0.01838 0.01953 0.02306 0.02410 0.02606 0.02779 0.02948 0.03307 0.03968 0.04360 0.04446 0.04476 0.04591 0.05108 0.05481 0.07964 0.08360 0.08365 0.10109 0.10898 0.10972 0.11528 0.12008 0.12066 0.12338 0.12432 0.12626 0.12838 0.13499 0.13672 0.14470 0.14858 0.15191 0.15473 0.15897 0.16030 0.17895 0.18591 0.18708 0.18818 0.18934 0.19390 0.19881 0.21143 0.21645 0.24645 0.24740 0.25643 0.26495 0.27805 0.28102 0.28761 0.31267 0.31847 0.32789 0.33048 0.33190 0.33541 0.33668 0.33855 0.34069 0.34299 0.34447 0.34567 0.35500 0.36196 0.36340 0.36399 0.37631 0.38619 0.39329 0.42303 0.45352 0.45368 0.46656 0.47677 0.51299 Angle between quadratic step and forces= 65.40 degrees. 1 2 0.00026174 0.00000004 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 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 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 3.30974 3.33084 3.69006 3.13076 3.04768 3.09870 2.61118 2.74845 2.80715 1.91637 2.88522 2.88954 2.06439 2.06368 2.06548 2.06923 2.06883 2.06255 2.06653 2.64027 2.62839 2.62920 2.62817 2.04458 2.05990 2.05594 2.06278 2.62740 2.04378 2.62807 2.04428 2.00180 2.04458 2.00860 1.69427 1.82722 1.85011 2.14150 2.11701 2.17935 2.00750 2.00633 1.89767 1.94537 1.85753 1.95104 1.90051 1.90891 1.94340 1.92032 1.92567 1.89382 1.89280 1.88651 1.92325 1.93858 1.92280 1.89480 1.88869 1.89462 2.08553 2.10773 2.08923 2.09410 2.08281 2.10622 2.10211 2.07563 2.10544 1.91676 1.84646 1.92639 1.92589 1.92710 1.91977 2.06731 2.10109 2.11478 2.07429 2.10125 2.10764 2.07329 2.08272 2.12717 -0.69287 -2.86180 1.52514 -1.04842 1.08893 2.96596 3.12848 -0.48061 0.91467 -2.69443 -0.86531 1.80878 1.84720 -1.33455 -1.22066 2.98418 0.90803 -2.55720 1.56756 -0.51247 1.05162 -1.10680 3.09635 1.02651 3.12694 -1.07622 -3.10164 -1.00122 1.07881 -0.99061 1.10982 -3.09334 1.06928 -1.03120 -3.13114 -1.05856 3.12415 1.02420 3.11848 1.01800 -1.08195 -0.02792 3.10190 -3.12978 0.00003 -3.10612 0.03213 -0.00478 3.13347 3.13685 -0.00777 0.00696 -3.13766 0.00234 3.14145 -3.13586 0.00325 3.13647 -0.00955 -0.00207 3.13510 -3.14109 0.00496 0.00300 -3.13414 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 -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 -0.00001 -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 -0.00001 -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 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0.00003 0.00003 0.00003 -0.00007 -0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00006 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00009 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00006 -0.00008 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00017 0.00016 0.00016 0.00014 0.00021 0.00017 0.00025 0.00007 0.00022 0.00003 0.00024 0.00005 -0.00034 -0.00037 0.00015 0.00014 0.00014 -0.00010 -0.00008 -0.00012 0.00009 0.00011 0.00007 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00002 -0.00003 -0.00003 -0.00007 -0.00007 -0.00008 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 0.00010 0.00002 0.00013 0.00006 -0.00002 0.00003 -0.00004 -0.00000 -0.00009 -0.00008 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00003 0.00004 0.00005 -0.00001 0.00001 0.00003 0.00003 0.00003 -0.00007 -0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00006 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00009 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00006 -0.00008 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00017 0.00016 0.00016 0.00014 0.00021 0.00017 0.00025 0.00007 0.00022 0.00003 0.00024 0.00005 -0.00034 -0.00037 0.00015 0.00014 0.00014 -0.00010 -0.00008 -0.00012 0.00009 0.00011 0.00007 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00002 -0.00003 -0.00003 -0.00007 -0.00007 -0.00008 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 0.00010 0.00002 0.00013 0.00006 -0.00002 0.00003 -0.00004 -0.00000 -0.00009 -0.00008 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00003 3.30978 3.33089 3.69004 3.13076 3.04771 3.09873 2.61121 2.74838 2.80714 1.91638 2.88524 2.88953 2.06439 2.06368 2.06547 2.06923 2.06884 2.06255 2.06653 2.64026 2.62839 2.62919 2.62817 2.04459 2.05991 2.05595 2.06279 2.62739 2.04378 2.62806 2.04427 2.00186 2.04457 2.00859 1.69426 1.82717 1.85012 2.14141 2.11698 2.17934 2.00746 2.00631 1.89764 1.94538 1.85752 1.95104 1.90051 1.90894 1.94340 1.92029 1.92568 1.89382 1.89281 1.88653 1.92325 1.93860 1.92279 1.89479 1.88869 1.89462 2.08559 2.10765 2.08925 2.09410 2.08280 2.10622 2.10211 2.07559 2.10548 1.91679 1.84649 1.92639 1.92587 1.92708 1.91976 2.06728 2.10111 2.11479 2.07427 2.10126 2.10765 2.07326 2.08271 2.12721 -0.69270 -2.86164 1.52530 -1.04827 1.08915 2.96612 3.12874 -0.48054 0.91489 -2.69439 -0.86507 1.80884 1.84686 -1.33492 -1.22051 2.98432 0.90817 -2.55730 1.56748 -0.51259 1.05171 -1.10669 3.09642 1.02646 3.12688 -1.07628 -3.10171 -1.00129 1.07874 -0.99063 1.10978 -3.09337 1.06921 -1.03126 -3.13122 -1.05859 3.12412 1.02416 3.11843 1.01795 -1.08201 -0.02782 3.10192 -3.12966 0.00009 -3.10614 0.03215 -0.00482 3.13347 3.13676 -0.00784 0.00694 -3.13767 0.00234 3.14145 -3.13590 0.00321 3.13647 -0.00957 -0.00208 3.13506 -3.14108 0.00499 0.00301 -3.13411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000967 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.664708e-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 1 2 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 12 17 4 5 6 7 11 14 8 19 9 10 18 20 21 22 23 24 25 12 13 15 16 26 27 28 29 17 30 17 31 1.7514 1.7626 1.9527 1.6567 1.6128 1.6398 1.3818 1.4544 1.4855 1.0141 1.5268 1.5291 1.0924 1.0921 1.093 1.095 1.0948 1.0915 1.0936 1.3972 1.3909 1.3913 1.3908 1.0819 1.0901 1.088 1.0916 1.3904 1.0815 1.3907 1.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 4 4 4 4 8 7 7 7 9 9 10 8 8 8 20 20 21 8 8 8 23 23 24 5 5 12 1 1 11 11 11 16 6 6 6 27 27 28 12 12 17 13 13 17 2 2 15 4 4 4 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 11 14 8 19 19 9 10 18 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 11 15 15 16 26 26 27 28 29 28 29 29 17 30 30 17 31 31 15 16 16 114.6945 117.1456 115.0846 97.0745 104.6918 106.0033 122.6989 121.2957 124.8677 115.0215 114.9544 108.7285 111.4615 106.4285 111.7865 108.8911 109.3725 111.3486 110.0262 110.333 108.5076 108.4493 108.0893 110.1944 111.0727 110.1684 108.564 108.2139 108.5537 119.4919 120.764 119.7043 119.9831 119.3361 120.6774 120.4422 118.9246 120.6329 109.8224 105.7945 110.3739 110.3452 110.4149 109.9949 118.4481 120.3837 121.168 118.8482 120.3927 120.7589 118.7907 119.3312 121.8776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 4 19 19 19 7 7 7 10 10 10 18 18 18 7 7 7 9 9 9 18 18 18 5 5 13 13 5 5 12 12 1 1 11 11 11 11 26 26 12 12 30 30 13 13 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 6 6 6 7 7 7 7 7 7 11 11 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 11 11 14 14 14 8 19 8 19 8 19 12 13 27 28 29 9 10 18 9 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 15 1 15 16 26 16 26 17 30 17 30 17 31 17 31 2 16 2 16 2 15 2 -39.6986 -163.9689 87.3841 -60.0699 62.3913 169.9368 179.2488 -27.5372 52.4067 -154.3793 -49.5783 103.6357 105.8369 -76.4642 -69.9386 170.9809 52.0261 -146.5169 89.8148 -29.3624 60.2533 -63.415 177.4078 58.8147 179.1603 -61.6627 -177.7111 -57.3655 61.8115 -56.7578 63.5878 -177.2352 61.2652 -59.0831 -179.4013 -60.6511 179.0006 58.6824 178.6756 58.3273 -61.9909 -1.5997 177.7256 -179.3234 0.002 -177.9678 1.8407 -0.2737 179.5348 179.7285 -0.445 0.3988 -179.7747 0.1339 179.9917 -179.6713 0.1864 179.7065 -0.5471 -0.1185 179.6279 -179.971 0.284 0.1718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 507 A 490 A 490 786 507 81 81 1823.9737982019 31 31 31 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 -0.0388563473 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.428236 0.000000 4.063897 6.870227 0.000000 3.954256 6.976633 1.952693 0.000000 2.969617 5.910339 3.043163 1.656724 0.000000 4.352547 8.262931 3.047574 1.612763 2.450283 0.000000 5.383250 7.407189 3.035917 1.639760 2.609891 2.597687 0.000000 6.142919 7.992416 4.463759 2.771375 3.183361 3.169319 1.485481 0.000000 7.137378 7.944797 5.378321 3.953761 4.205740 4.646051 2.448308 1.526794 0.000000 7.088151 9.480425 5.213813 3.566121 4.259978 3.327952 2.491354 1.529077 2.530244 0.000000 2.732296 4.529163 3.418621 2.669726 1.381778 3.776302 3.412734 4.043902 4.682592 5.344626 0.000000 1.751439 4.010443 3.875059 3.624500 2.400470 4.552308 4.674127 5.394082 6.079472 6.618464 1.397173 0.000000 4.024636 4.018168 4.112252 3.394348 2.410389 4.695499 3.517667 3.982543 4.146314 5.462587 1.390884 2.410925 0.000000 3.816205 8.529180 3.609876 2.674554 2.995093 1.454419 3.980056 4.524535 6.001344 4.642201 4.199980 4.567295 5.384961 0.000000 2.718644 2.720367 4.854413 4.851423 3.677426 5.910635 5.726421 6.431666 6.878303 7.766111 2.423101 1.391313 2.796265 5.947869 0.000000 4.539323 2.728081 5.041386 4.676114 3.680493 6.019517 4.816486 5.290807 5.229842 6.797245 2.414331 2.787920 1.390769 6.599214 2.430942 0.000000 4.004589 1.762605 5.339830 5.256580 4.147806 6.510128 5.759143 6.363803 6.496066 7.818662 2.766561 2.389942 2.394736 6.814075 1.390359 1.390716 0.000000 5.562092 7.567612 4.682890 2.813152 2.657933 3.069560 2.077970 1.092427 2.145818 2.153984 3.539852 4.846411 3.598692 4.216077 5.906095 4.923352 5.913704 0.000000 6.095166 7.899010 3.078954 2.263597 3.501815 3.199396 1.014101 2.122774 2.719183 2.795353 4.184741 5.386021 4.179469 4.590542 6.362526 5.365912 6.328505 2.967605 0.000000 6.782456 6.971597 5.292248 4.021576 3.999187 4.992669 2.701503 2.176613 1.092053 3.485103 4.152346 5.520469 3.356536 6.266888 6.148485 4.290576 5.613266 2.477847 3.044948 0.000000 7.832022 8.566968 6.386488 4.826775 4.907300 5.299969 3.402640 2.160721 1.093004 2.755354 5.409850 6.794482 4.854594 6.598738 7.577573 5.883538 7.164201 2.502527 3.730156 1.773421 0.000000 7.811697 8.514271 5.499352 4.341643 4.915032 5.082448 2.710487 2.166090 1.094991 2.795986 5.385094 6.763783 4.824030 6.509007 7.538331 5.841590 7.118819 3.058521 2.557675 1.774384 1.771128 0.000000 7.775889 10.009450 5.347084 3.991673 4.970882 3.883839 2.757923 2.166188 2.785105 1.094780 5.994095 7.275248 6.030380 5.251316 8.388217 7.322610 8.384296 3.063505 2.649246 3.795566 3.107236 2.603913 0.000000 6.687432 9.708855 4.983994 3.329955 4.090102 2.624140 2.752811 2.174736 3.482196 1.091454 5.341444 6.488540 5.730277 3.804394 7.742583 7.111644 7.987428 2.492636 3.141653 4.325294 3.757218 3.796942 1.775006 0.000000 7.775546 10.005501 6.246181 4.509445 4.945171 4.181378 3.435654 2.164948 2.768658 1.093563 5.985860 7.272772 6.015993 5.377621 8.385390 7.311288 8.378789 2.503642 3.792660 3.764242 2.542695 3.140998 1.772805 1.773902 0.000000 4.867836 4.881455 4.297424 3.312312 2.632177 4.592764 2.932169 3.177633 3.113376 4.701847 2.135613 3.385531 1.081946 5.524983 3.878070 2.153668 3.383293 2.925070 3.564155 2.277352 3.822474 3.802539 5.223298 5.135043 5.199453 0.000000 3.194470 8.004462 4.097261 3.011062 2.696860 2.092553 4.321217 4.707778 6.123250 5.013638 3.791583 4.023975 5.045291 1.090052 5.388280 6.192813 6.313496 4.156510 5.090312 6.270997 6.644907 6.782707 5.777648 4.261936 5.622521 5.297929 0.000000 4.791052 9.590165 4.502085 3.541780 3.961805 2.039702 4.623684 4.979112 6.501406 4.765324 5.225306 5.621689 6.366749 1.087959 7.003700 7.617524 7.869900 4.711271 5.170473 6.910966 6.997013 6.974273 5.347311 3.777142 5.405619 6.418334 1.787877 0.000000 3.585124 8.446339 3.172227 2.889908 3.374475 2.100551 4.381630 5.202764 6.620412 5.411879 4.373218 4.519623 5.613691 1.091578 5.835460 6.722285 6.793772 4.999659 4.852348 6.806820 7.330916 7.035231 5.887373 4.621402 6.248341 5.876951 1.791606 1.785318 0.000000 2.858797 2.866689 5.508963 5.690330 4.549190 6.641488 6.699760 7.444482 7.946835 8.734119 3.403728 2.151187 3.877785 6.483011 1.081524 3.412268 2.158537 6.895429 7.320340 7.229202 8.642822 8.602519 9.365047 8.638162 9.364420 4.959567 5.881923 7.518439 6.263048 0.000000 5.621087 2.872277 5.802939 5.429291 4.557942 6.817843 5.287329 5.639102 5.278112 7.168078 3.395713 3.869695 2.151008 7.521718 3.409704 1.081784 2.154805 5.362531 5.740206 4.237095 5.862735 5.818780 7.625382 7.623071 7.610663 2.489364 7.152720 8.515220 7.682353 4.304859 0.000000 C10H14Cl2NO2PS 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.364,-2.5948,-.7678;5.083,1.2347,.2173;-1.0425,-1.1761,2.1837;-1.6877,-.4238,.5012;-.5455,-.3216,-.6944;-2.7655,-1.2915,-.3274;-2.3124,1.0884,.6101;-2.8487,1.87,-.5336;-2.5579,3.3498,-.2954;-4.3418,1.6106,-.7373;.762,.0511,-.4477;1.7692,-.917,-.4702;1.092,1.3838,-.2249;-2.4519,-2.6289,-.8053;3.0997,-.5619,-.2719;2.4158,1.7571,-.019;3.4011,.7759,-.0429;-2.2995,1.5396,-1.4183;-2.7085,1.3249,1.5132;-1.4864,3.5326,-.1909;-2.9312,3.9442,-1.1332;-3.0586,3.6941,.6155;-4.9031,1.9156,.1518;-4.5344,.5527,-.924;-4.7118,2.1874,-1.5896;.3029,2.1241,-.2176;-1.7177,-2.5716,-1.6089;-3.389,-3.0377,-1.1774;-2.0742,-3.2457,.0123;3.8759,-1.3148,-.2939;2.6715,2.7939,.1541; 0.4657081 0.2000536 0.1609642 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= 490 RedAO= T EigKep= 1.13D-06 NBF= 490 NBsUse= 489 1.00D-06 EigRej= 7.72D-07 NBFU= 489 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= 502 502 502 502 502 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2255.01832820095 -2255.01832820 1 2.249213509998e+03 -8.981103487567e+03 2.652926205257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324097088 LenY= 11323839532 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9561 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7301068910. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 120295 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.44D-14 1.04D-09 XBig12= 2.13D+02 6.16D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.44D-14 1.04D-09 XBig12= 3.28D+01 1.31D+00. 93 vectors produced by pass 2 Test12= 3.44D-14 1.04D-09 XBig12= 2.38D-01 4.69D-02. 93 vectors produced by pass 3 Test12= 3.44D-14 1.04D-09 XBig12= 1.29D-03 3.90D-03. 93 vectors produced by pass 4 Test12= 3.44D-14 1.04D-09 XBig12= 5.85D-06 2.49D-04. 80 vectors produced by pass 5 Test12= 3.44D-14 1.04D-09 XBig12= 1.23D-08 1.06D-05. 40 vectors produced by pass 6 Test12= 3.44D-14 1.04D-09 XBig12= 1.95D-11 3.52D-07. 3 vectors produced by pass 7 Test12= 3.44D-14 1.04D-09 XBig12= 2.54D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 588 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.340 10.158 305.802 16.768 3.419 226.727 322.344 6.948 322.154 23.680 2.510 246.276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15696.400S 2023-02-26T07:51:06.000 -101.56645 -101.56420 -88.81124 -77.19852 -19.17580 -19.16203 -14.32842 -10.26345 -10.25518 -10.25189 -10.22163 -10.21350 -10.20455 -10.19823 -10.19691 -10.15525 -10.15284 -9.48113 -9.47876 -7.89923 -7.24584 -7.24331 -7.23597 -7.23543 -7.23364 -7.23327 -6.67977 -5.86376 -5.85586 -5.85567 -4.84253 -4.84145 -4.83969 -1.09965 -1.05286 -0.92625 -0.91518 -0.88302 -0.83924 -0.78689 -0.76593 -0.74910 -0.72814 -0.70484 -0.68529 -0.64873 -0.63187 -0.59995 -0.59149 -0.54998 -0.52969 -0.51215 -0.50493 -0.48472 -0.47438 -0.46796 -0.45825 -0.45154 -0.45072 -0.43878 -0.42130 -0.41609 -0.40955 -0.40081 -0.39479 -0.38417 -0.37798 -0.37066 -0.35599 -0.35048 -0.34367 -0.33962 -0.33304 -0.33079 -0.32586 -0.32309 -0.28397 -0.27224 -0.25895 -0.25040 -0.24665 -0.03972 -0.03481 -0.01227 -0.00181 0.01042 0.01386 0.01756 0.02370 0.02705 0.03069 0.03244 0.03694 0.04265 0.04860 0.05130 0.05523 0.05880 0.06099 0.06492 0.06953 0.07185 0.07524 0.08016 0.08327 0.08741 0.08910 0.09780 0.09837 0.09874 0.10245 0.10696 0.10820 0.11426 0.11536 0.12091 0.12286 0.12789 0.12860 0.13361 0.13660 0.13929 0.14700 0.15048 0.15216 0.15663 0.16068 0.16267 0.16898 0.17581 0.17655 0.18019 0.18828 0.19275 0.19438 0.19671 0.20130 0.20397 0.20531 0.20993 0.21725 0.22039 0.22255 0.22437 0.22900 0.23257 0.23388 0.23675 0.23892 0.24462 0.24482 0.24924 0.25305 0.25558 0.25996 0.26226 0.26908 0.27621 0.27864 0.28584 0.29101 0.29309 0.29698 0.29957 0.30406 0.30833 0.31444 0.32164 0.32589 0.33003 0.33232 0.33678 0.33875 0.35641 0.35766 0.36099 0.36995 0.37323 0.37959 0.39012 0.39971 0.40496 0.41330 0.41723 0.42501 0.43534 0.44748 0.45347 0.45935 0.46256 0.46853 0.47326 0.47980 0.50010 0.50540 0.50886 0.51381 0.51707 0.53112 0.53630 0.54255 0.55727 0.56225 0.56363 0.57200 0.57376 0.58342 0.58698 0.59600 0.60250 0.61236 0.62040 0.62926 0.63388 0.64722 0.65295 0.66088 0.67071 0.67359 0.67688 0.68367 0.69111 0.70631 0.70900 0.71187 0.72242 0.72511 0.73410 0.74033 0.74680 0.75128 0.76792 0.76893 0.77625 0.80548 0.82081 0.83104 0.83763 0.83922 0.84213 0.84592 0.85015 0.85387 0.85666 0.85848 0.86927 0.87219 0.87719 0.88420 0.89997 0.90371 0.90979 0.92276 0.92920 0.93778 0.94962 0.95815 0.96163 0.96434 0.97492 0.97723 0.99653 1.00051 1.02000 1.03640 1.03970 1.04864 1.06127 1.06709 1.07852 1.08969 1.10083 1.11650 1.11999 1.13330 1.14452 1.17791 1.19024 1.19928 1.21963 1.22521 1.23924 1.24709 1.25361 1.26084 1.26713 1.29631 1.31388 1.32827 1.34152 1.35295 1.36045 1.40491 1.42787 1.44181 1.46466 1.47358 1.47979 1.50247 1.50469 1.50650 1.52252 1.54162 1.55209 1.55630 1.57536 1.58142 1.59105 1.59657 1.60146 1.60921 1.61811 1.62256 1.62852 1.64160 1.65097 1.66552 1.68354 1.69958 1.70176 1.70339 1.71124 1.72954 1.74871 1.75385 1.76427 1.77263 1.78838 1.81119 1.81869 1.82895 1.83910 1.85588 1.87615 1.87963 1.89081 1.90418 1.92342 1.92737 1.94760 1.95620 1.96022 1.96974 1.98362 2.00067 2.01718 2.02689 2.03523 2.06199 2.06647 2.07602 2.11793 2.13433 2.14317 2.15745 2.17125 2.18501 2.19517 2.22811 2.23962 2.24896 2.27378 2.28292 2.30668 2.30809 2.34262 2.36461 2.37409 2.42198 2.42961 2.44289 2.44856 2.45246 2.47283 2.49236 2.51239 2.51361 2.52976 2.53782 2.54335 2.54822 2.55594 2.56304 2.57676 2.58673 2.59683 2.60926 2.62363 2.64741 2.65551 2.66643 2.69754 2.70769 2.71959 2.72678 2.73907 2.75377 2.76406 2.76795 2.77473 2.78783 2.79497 2.80175 2.83781 2.84300 2.85460 2.88334 2.91070 2.92093 2.93060 2.95293 2.97889 3.00472 3.02157 3.04989 3.05937 3.09237 3.09657 3.12711 3.13806 3.16518 3.18624 3.22203 3.28454 3.30876 3.34027 3.35719 3.39387 3.43872 3.55049 3.56969 3.62587 3.78017 3.78522 3.79346 3.79905 3.81690 3.83376 3.85268 3.85491 3.95252 4.03706 4.06827 4.10396 4.15353 4.16023 4.32313 4.39873 4.79412 4.82350 5.02829 5.08038 5.11350 5.22264 5.46851 5.67173 7.21535 8.00086 9.76569 9.81530 13.98284 14.02086 14.06993 17.37978 17.38941 17.51580 23.48604 23.80976 23.86648 23.91487 23.92588 23.98112 23.98596 24.01577 24.06188 24.15258 25.82344 25.90910 26.11299 26.29796 26.57871 26.68623 35.54829 49.90409 49.93932 163.33984 189.20245 215.75584 215.81498 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.412959 0.340854 -0.274210 0.063541 -0.171095 -0.137939 -0.330785 0.150998 -0.634139 -0.588497 -1.768448 1.040844 -0.511273 -0.315391 -0.185087 -0.552089 0.746938 0.171559 0.374955 0.156787 0.161085 0.159367 0.162983 0.167308 0.158861 0.205760 0.200676 0.190847 0.202471 0.208258 0.191903 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 Cl Cl S P O O N C C C C C C C C C C 0.412959 0.340854 -0.274210 0.063541 -0.171095 -0.137939 0.044170 0.322557 -0.156901 -0.099345 -1.768448 1.040844 -0.305513 0.278602 0.023171 -0.360186 0.746938 -0.00000 -1.33830329e+00 1.55556336e+00 -1.38319505e+00 3.14339531e+02 1.01583727e+01 3.05801629e+02 1.67677463e+01 3.41868045e+00 2.26727183e+02 -13.2683 -6.9557 -3.2868 -0.0024 0.0015 0.0025 28.7124 33.2412 47.2240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4948 33.2293 47.1677 54.2512 84.5233 98.5094 104.8963 119.2747 155.6816 164.2862 170.5036 186.1454 208.6247 235.8974 256.2814 272.5579 281.8905 288.5075 311.3661 352.8779 392.8130 398.4434 404.9829 410.1671 442.4263 469.2293 481.7416 483.4028 521.8161 563.9660 608.8967 656.3352 685.3244 714.5566 764.7146 778.1798 824.2639 835.8058 878.5472 891.1259 905.7535 944.0745 955.9135 968.4631 1008.7524 1036.6787 1068.3606 1106.4356 1139.7901 1146.5960 1161.3005 1169.5098 1182.4605 1189.9246 1241.3169 1279.4273 1306.0644 1337.4500 1344.9091 1398.6789 1409.5246 1411.8149 1436.3487 1467.2033 1471.3354 1473.1307 1478.0507 1482.4324 1484.3377 1489.8667 1495.0186 1605.2955 1613.3986 3023.1239 3027.2060 3049.6588 3065.4788 3086.9443 3097.4178 3106.9665 3112.8857 3134.1127 3158.2915 3207.1314 3212.1212 3218.9653 3564.7968 6.0862 4.5917 7.3982 4.0331 4.2230 3.4246 4.6019 8.7505 1.1659 3.4760 6.2644 6.0831 10.0528 1.0343 2.6797 1.5714 3.4712 6.3737 4.1101 5.5223 1.9578 10.4029 2.3935 3.1299 3.5455 5.1956 5.1030 3.7280 6.5873 4.6518 6.6250 9.1357 7.3180 4.6070 7.9842 8.8852 2.3493 1.6085 1.4399 8.0399 2.8524 1.2465 1.3926 1.3297 10.7909 3.2627 4.1856 2.5895 1.9362 2.1157 1.3209 1.2592 1.8102 1.3304 3.6199 1.3872 11.1308 1.2701 1.3542 1.2781 3.2693 1.2374 1.1995 1.1294 1.0413 1.0509 1.0440 1.0484 1.0784 1.0591 2.4731 8.0447 6.6082 1.0367 1.0381 1.0295 1.0860 1.1016 1.0989 1.1025 1.1014 1.1076 1.1075 1.0901 1.0938 1.0959 1.0759 0.0029 0.0030 0.0097 0.0070 0.0178 0.0196 0.0298 0.0733 0.0166 0.0553 0.1073 0.1242 0.2578 0.0339 0.1037 0.0688 0.1625 0.3126 0.2348 0.4052 0.1780 0.9731 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2255.0183282 8.888E-9 7.061E-6 0.2322283 0.2515857 -2254.7667425 -2254.7657984 -2254.8354706 0.6862564,7.9930846,-8.679341,-4.977831,2.4118281,4.1391321 C01 [X(C10H14Cl2N1O2P1S1)] -1.4197552 1.4443237 -1.422071 -0.1449776 -0.1576489 -0.0276323 -0.2265702 -0.9878682 -0.1327377 -0.0220096 -0.1353761 -0.0801958 -1.0533422 -0.3138286 -0.0853852 -0.2788809 -0.2439682 -0.0310813 -0.1059707 -0.0450315 -0.1011699 -0.7335902 0.0813365 -0.3035692 0.1262927 -0.7260276 0.2824806 -0.1319774 0.3267905 -1.3361298 3.2904317 0.1111684 0.588834 -0.3692708 3.0594247 -0.4082522 -0.230864 -0.2260874 3.5491005 -2.7375415 -0.5047714 0.3784631 -0.3902271 -0.7959486 0.1904945 0.5667168 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2877,-2.5544,-.6473;4.8977,1.4355,.0702;-1.0989,-1.0762,2.2911;-1.8059,-.4256,.5912;-.6944,-.3432,-.6346;-2.8722,-1.3659,-.1704;-2.4781,1.0691,.6442;-3.0654,1.778,-.5216;-2.819,3.276,-.3595;-4.5532,1.4612,-.6776;.605,.0828,-.4366;1.6432,-.8523,-.4378;.8951,1.4345,-.2839;-2.5248,-2.7136,-.5928;2.9652,-.4454,-.2878;2.21,1.8597,-.127;3.2267,.9108,-.1285;-2.5252,1.424,-1.4027;-2.8619,1.3351,1.5444;-1.7521,3.4981,-.289;-3.2304,3.8177,-1.215;-3.3107,3.6467,.546;-5.1045,1.7895,.2093;-4.7145,.3899,-.8102;-4.961,1.9846,-1.5468;.0822,2.1484,-.2924;-1.8108,-2.6707,-1.4154;-3.4557,-3.1696,-.9232;-2.1087,-3.2785,.2434;3.7654,-1.173,-.2931;2.4347,2.9112,-.0085; Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H14Cl2NO2PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2877,-2.5544,-.6472;4.8977,1.4355,.0702;-1.0989,-1.0762,2.2911;-1.8059,-.4256,.5912;-.6944,-.3432,-.6346;-2.8722,-1.3659,-.1704;-2.4781,1.0691,.6442;-3.0654,1.778,-.5216;-2.819,3.276,-.3595;-4.5532,1.4612,-.6776;.605,.0828,-.4366;1.6432,-.8523,-.4378;.8951,1.4345,-.2839;-2.5248,-2.7136,-.5928;2.9652,-.4454,-.2878;2.21,1.8597,-.127;3.2267,.9108,-.1285;-2.5252,1.424,-1.4027;-2.8619,1.3351,1.5444;-1.7521,3.4981,-.289;-3.2304,3.8177,-1.215;-3.3107,3.6467,.546;-5.1045,1.7895,.2093;-4.7145,.3899,-.8102;-4.961,1.9846,-1.5468;.0822,2.1484,-.2924;-1.8108,-2.6707,-1.4154;-3.4557,-3.1696,-.9232;-2.1087,-3.2785,.2434;3.7654,-1.173,-.2931;2.4347,2.9112,-.0085; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dmpa/gaussian/water/CONF45 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dmpa CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 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 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 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 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 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 507 A 490 A 490 786 507 81 81 1823.9737982019 31 31 31 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 -0.0388563473 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.428236 0.000000 4.063897 6.870227 0.000000 3.954256 6.976633 1.952693 0.000000 2.969617 5.910339 3.043163 1.656724 0.000000 4.352547 8.262931 3.047574 1.612763 2.450283 0.000000 5.383250 7.407189 3.035917 1.639760 2.609891 2.597687 0.000000 6.142919 7.992416 4.463759 2.771375 3.183361 3.169319 1.485481 0.000000 7.137378 7.944797 5.378321 3.953761 4.205740 4.646051 2.448308 1.526794 0.000000 7.088151 9.480425 5.213813 3.566121 4.259978 3.327952 2.491354 1.529077 2.530244 0.000000 2.732296 4.529163 3.418621 2.669726 1.381778 3.776302 3.412734 4.043902 4.682592 5.344626 0.000000 1.751439 4.010443 3.875059 3.624500 2.400470 4.552308 4.674127 5.394082 6.079472 6.618464 1.397173 0.000000 4.024636 4.018168 4.112252 3.394348 2.410389 4.695499 3.517667 3.982543 4.146314 5.462587 1.390884 2.410925 0.000000 3.816205 8.529180 3.609876 2.674554 2.995093 1.454419 3.980056 4.524535 6.001344 4.642201 4.199980 4.567295 5.384961 0.000000 2.718644 2.720367 4.854413 4.851423 3.677426 5.910635 5.726421 6.431666 6.878303 7.766111 2.423101 1.391313 2.796265 5.947869 0.000000 4.539323 2.728081 5.041386 4.676114 3.680493 6.019517 4.816486 5.290807 5.229842 6.797245 2.414331 2.787920 1.390769 6.599214 2.430942 0.000000 4.004589 1.762605 5.339830 5.256580 4.147806 6.510128 5.759143 6.363803 6.496066 7.818662 2.766561 2.389942 2.394736 6.814075 1.390359 1.390716 0.000000 5.562092 7.567612 4.682890 2.813152 2.657933 3.069560 2.077970 1.092427 2.145818 2.153984 3.539852 4.846411 3.598692 4.216077 5.906095 4.923352 5.913704 0.000000 6.095166 7.899010 3.078954 2.263597 3.501815 3.199396 1.014101 2.122774 2.719183 2.795353 4.184741 5.386021 4.179469 4.590542 6.362526 5.365912 6.328505 2.967605 0.000000 6.782456 6.971597 5.292248 4.021576 3.999187 4.992669 2.701503 2.176613 1.092053 3.485103 4.152346 5.520469 3.356536 6.266888 6.148485 4.290576 5.613266 2.477847 3.044948 0.000000 7.832022 8.566968 6.386488 4.826775 4.907300 5.299969 3.402640 2.160721 1.093004 2.755354 5.409850 6.794482 4.854594 6.598738 7.577573 5.883538 7.164201 2.502527 3.730156 1.773421 0.000000 7.811697 8.514271 5.499352 4.341643 4.915032 5.082448 2.710487 2.166090 1.094991 2.795986 5.385094 6.763783 4.824030 6.509007 7.538331 5.841590 7.118819 3.058521 2.557675 1.774384 1.771128 0.000000 7.775889 10.009450 5.347084 3.991673 4.970882 3.883839 2.757923 2.166188 2.785105 1.094780 5.994095 7.275248 6.030380 5.251316 8.388217 7.322610 8.384296 3.063505 2.649246 3.795566 3.107236 2.603913 0.000000 6.687432 9.708855 4.983994 3.329955 4.090102 2.624140 2.752811 2.174736 3.482196 1.091454 5.341444 6.488540 5.730277 3.804394 7.742583 7.111644 7.987428 2.492636 3.141653 4.325294 3.757218 3.796942 1.775006 0.000000 7.775546 10.005501 6.246181 4.509445 4.945171 4.181378 3.435654 2.164948 2.768658 1.093563 5.985860 7.272772 6.015993 5.377621 8.385390 7.311288 8.378789 2.503642 3.792660 3.764242 2.542695 3.140998 1.772805 1.773902 0.000000 4.867836 4.881455 4.297424 3.312312 2.632177 4.592764 2.932169 3.177633 3.113376 4.701847 2.135613 3.385531 1.081946 5.524983 3.878070 2.153668 3.383293 2.925070 3.564155 2.277352 3.822474 3.802539 5.223298 5.135043 5.199453 0.000000 3.194470 8.004462 4.097261 3.011062 2.696860 2.092553 4.321217 4.707778 6.123250 5.013638 3.791583 4.023975 5.045291 1.090052 5.388280 6.192813 6.313496 4.156510 5.090312 6.270997 6.644907 6.782707 5.777648 4.261936 5.622521 5.297929 0.000000 4.791052 9.590165 4.502085 3.541780 3.961805 2.039702 4.623684 4.979112 6.501406 4.765324 5.225306 5.621689 6.366749 1.087959 7.003700 7.617524 7.869900 4.711271 5.170473 6.910966 6.997013 6.974273 5.347311 3.777142 5.405619 6.418334 1.787877 0.000000 3.585124 8.446339 3.172227 2.889908 3.374475 2.100551 4.381630 5.202764 6.620412 5.411879 4.373218 4.519623 5.613691 1.091578 5.835460 6.722285 6.793772 4.999659 4.852348 6.806820 7.330916 7.035231 5.887373 4.621402 6.248341 5.876951 1.791606 1.785318 0.000000 2.858797 2.866689 5.508963 5.690330 4.549190 6.641488 6.699760 7.444482 7.946835 8.734119 3.403728 2.151187 3.877785 6.483011 1.081524 3.412268 2.158537 6.895429 7.320340 7.229202 8.642822 8.602519 9.365047 8.638162 9.364420 4.959567 5.881923 7.518439 6.263048 0.000000 5.621087 2.872277 5.802939 5.429291 4.557942 6.817843 5.287329 5.639102 5.278112 7.168078 3.395713 3.869695 2.151008 7.521718 3.409704 1.081784 2.154805 5.362531 5.740206 4.237095 5.862735 5.818780 7.625382 7.623071 7.610663 2.489364 7.152720 8.515220 7.682353 4.304859 0.000000 C10H14Cl2NO2PS 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.364,-2.5948,-.7678;5.083,1.2347,.2173;-1.0425,-1.1761,2.1837;-1.6877,-.4238,.5012;-.5455,-.3216,-.6944;-2.7655,-1.2915,-.3274;-2.3124,1.0884,.6101;-2.8487,1.87,-.5336;-2.5579,3.3498,-.2954;-4.3418,1.6106,-.7373;.762,.0511,-.4477;1.7692,-.917,-.4702;1.092,1.3838,-.2249;-2.4519,-2.6289,-.8053;3.0997,-.5619,-.2719;2.4158,1.7571,-.019;3.4011,.7759,-.0429;-2.2995,1.5396,-1.4183;-2.7085,1.3249,1.5132;-1.4864,3.5326,-.1909;-2.9312,3.9442,-1.1332;-3.0586,3.6941,.6155;-4.9031,1.9156,.1518;-4.5344,.5527,-.924;-4.7118,2.1874,-1.5896;.3029,2.1241,-.2176;-1.7177,-2.5716,-1.6089;-3.389,-3.0377,-1.1774;-2.0742,-3.2457,.0123;3.8759,-1.3148,-.2939;2.6715,2.7939,.1541; 0.4657081 0.2000536 0.1609642 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= 490 RedAO= T EigKep= 1.13D-06 NBF= 490 NBsUse= 489 1.00D-06 EigRej= 7.72D-07 NBFU= 489 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= 502 502 502 502 502 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2255.01832820091 -2255.01832820084 0.000000000075 -2255.01832820 2 2.249213509849e+03 -8.981103486454e+03 2.652926204292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324097088 LenY= 11323839532 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. PT311.900S 2023-02-26T07:51:46.000 -101.56645 -101.56420 -88.81124 -77.19852 -19.17580 -19.16203 -14.32842 -10.26345 -10.25518 -10.25189 -10.22163 -10.21350 -10.20455 -10.19823 -10.19691 -10.15525 -10.15284 -9.48113 -9.47876 -7.89923 -7.24584 -7.24331 -7.23597 -7.23543 -7.23364 -7.23327 -6.67977 -5.86376 -5.85586 -5.85567 -4.84253 -4.84145 -4.83969 -1.09965 -1.05286 -0.92625 -0.91518 -0.88302 -0.83924 -0.78689 -0.76593 -0.74910 -0.72814 -0.70484 -0.68529 -0.64873 -0.63187 -0.59995 -0.59149 -0.54998 -0.52969 -0.51215 -0.50493 -0.48472 -0.47438 -0.46796 -0.45825 -0.45154 -0.45072 -0.43878 -0.42130 -0.41609 -0.40955 -0.40081 -0.39479 -0.38417 -0.37798 -0.37066 -0.35599 -0.35048 -0.34367 -0.33962 -0.33304 -0.33079 -0.32586 -0.32309 -0.28397 -0.27224 -0.25895 -0.25040 -0.24665 -0.03972 -0.03481 -0.01227 -0.00181 0.01042 0.01386 0.01756 0.02370 0.02705 0.03069 0.03244 0.03694 0.04265 0.04860 0.05130 0.05523 0.05880 0.06099 0.06492 0.06953 0.07185 0.07524 0.08016 0.08327 0.08741 0.08910 0.09780 0.09837 0.09874 0.10245 0.10696 0.10820 0.11426 0.11536 0.12091 0.12286 0.12789 0.12860 0.13361 0.13660 0.13929 0.14700 0.15048 0.15216 0.15663 0.16068 0.16267 0.16898 0.17581 0.17655 0.18019 0.18828 0.19275 0.19438 0.19671 0.20130 0.20397 0.20531 0.20993 0.21725 0.22039 0.22255 0.22437 0.22900 0.23257 0.23388 0.23675 0.23892 0.24462 0.24482 0.24924 0.25305 0.25558 0.25996 0.26226 0.26908 0.27621 0.27864 0.28584 0.29101 0.29309 0.29698 0.29957 0.30406 0.30833 0.31444 0.32164 0.32589 0.33003 0.33232 0.33678 0.33875 0.35641 0.35766 0.36099 0.36995 0.37323 0.37959 0.39012 0.39971 0.40496 0.41330 0.41723 0.42501 0.43534 0.44748 0.45347 0.45935 0.46256 0.46853 0.47326 0.47980 0.50010 0.50540 0.50886 0.51381 0.51707 0.53112 0.53630 0.54255 0.55727 0.56225 0.56363 0.57200 0.57376 0.58342 0.58698 0.59600 0.60250 0.61236 0.62040 0.62926 0.63388 0.64722 0.65295 0.66088 0.67071 0.67359 0.67688 0.68367 0.69111 0.70631 0.70900 0.71187 0.72242 0.72511 0.73410 0.74033 0.74680 0.75128 0.76792 0.76893 0.77625 0.80548 0.82081 0.83104 0.83763 0.83922 0.84213 0.84592 0.85015 0.85387 0.85666 0.85848 0.86927 0.87219 0.87719 0.88420 0.89997 0.90371 0.90979 0.92276 0.92920 0.93778 0.94962 0.95815 0.96163 0.96434 0.97492 0.97723 0.99653 1.00051 1.02000 1.03640 1.03970 1.04864 1.06127 1.06709 1.07852 1.08969 1.10083 1.11650 1.11999 1.13330 1.14452 1.17791 1.19024 1.19928 1.21963 1.22521 1.23924 1.24709 1.25361 1.26084 1.26713 1.29631 1.31388 1.32827 1.34152 1.35295 1.36045 1.40491 1.42787 1.44181 1.46466 1.47358 1.47979 1.50247 1.50469 1.50650 1.52252 1.54162 1.55209 1.55630 1.57536 1.58142 1.59105 1.59657 1.60146 1.60921 1.61811 1.62256 1.62852 1.64160 1.65097 1.66552 1.68354 1.69958 1.70176 1.70339 1.71124 1.72954 1.74871 1.75385 1.76427 1.77263 1.78838 1.81119 1.81869 1.82895 1.83910 1.85588 1.87615 1.87963 1.89081 1.90418 1.92342 1.92737 1.94760 1.95620 1.96022 1.96974 1.98362 2.00067 2.01718 2.02689 2.03523 2.06199 2.06647 2.07602 2.11793 2.13433 2.14317 2.15745 2.17125 2.18501 2.19517 2.22811 2.23962 2.24896 2.27378 2.28292 2.30668 2.30809 2.34262 2.36461 2.37409 2.42198 2.42961 2.44289 2.44856 2.45246 2.47283 2.49236 2.51239 2.51361 2.52976 2.53782 2.54335 2.54822 2.55594 2.56304 2.57676 2.58673 2.59683 2.60926 2.62363 2.64741 2.65551 2.66643 2.69754 2.70769 2.71959 2.72678 2.73907 2.75377 2.76406 2.76795 2.77473 2.78783 2.79497 2.80175 2.83781 2.84300 2.85460 2.88334 2.91070 2.92093 2.93060 2.95293 2.97889 3.00472 3.02157 3.04989 3.05937 3.09237 3.09657 3.12711 3.13806 3.16518 3.18624 3.22203 3.28454 3.30876 3.34027 3.35719 3.39387 3.43872 3.55049 3.56969 3.62587 3.78017 3.78522 3.79346 3.79905 3.81690 3.83376 3.85268 3.85491 3.95252 4.03706 4.06827 4.10396 4.15353 4.16023 4.32313 4.39873 4.79412 4.82350 5.02829 5.08038 5.11350 5.22264 5.46851 5.67173 7.21535 8.00086 9.76569 9.81530 13.98284 14.02086 14.06993 17.37978 17.38941 17.51580 23.48604 23.80976 23.86648 23.91487 23.92588 23.98112 23.98596 24.01577 24.06188 24.15258 25.82344 25.90910 26.11299 26.29796 26.57871 26.68623 35.54829 49.90409 49.93932 163.33984 189.20245 215.75584 215.81498 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.412959 0.340854 -0.274210 0.063541 -0.171095 -0.137939 -0.330785 0.150998 -0.634139 -0.588497 -1.768448 1.040845 -0.511273 -0.315391 -0.185087 -0.552089 0.746938 0.171559 0.374955 0.156787 0.161085 0.159367 0.162983 0.167308 0.158861 0.205760 0.200676 0.190847 0.202471 0.208258 0.191903 -0.00000 -3.4016 3.9538 -3.5157 6.2900 -127.9538 -117.6556 -139.2481 -6.6569 3.4000 6.3395 0.3320 10.6302 -10.9622 -6.6569 3.4000 6.3395 -61.7869 -2.1791 -25.9104 -29.4862 -2.6548 -9.2492 -8.4354 8.2994 -17.4125 -13.1932 -6000.7434 -2246.9029 -811.7738 -126.1269 10.4174 70.3488 50.7046 36.8630 37.6388 -1267.0053 -1110.0648 -523.2081 46.7425 43.8220 -26.3676 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-26T00:00:00.000 0 Wavefunction dmpa CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2255.0183282 RMSD=3.550e-09 Dipole=-1.4197554,1.4443236,-1.4220712 Quadrupole=0.6862565,7.9930847,-8.6793412,-4.9778315,2.4118282,4.1391325 PG=C01 [X(C10H14Cl2N1O2P1S1)] 0 1.2877159763 -2.5544282047 -0.6472503755 0 4.8976710727 1.4354695143 0.0701648378 0 -1.0988959803 -1.0761938839 2.2911442664 0 -1.8059296549 -0.4256290675 0.5911795788 0 -0.6944426945 -0.3432036696 -0.6346011456 0 -2.872174325 -1.3658971293 -0.1704131422 0 -2.478143932 1.0690700505 0.6442352506 0 -3.0654443593 1.7779683773 -0.5216103618 0 -2.8190403699 3.2760008939 -0.3594864973 0 -4.5531809821 1.4611522304 -0.6776330692 0 0.60502184 0.0828016876 -0.4365587795 0 1.6431563255 -0.8522740797 -0.4377910049 0 0.8951331774 1.43450074 -0.2839042594 0 -2.5247792102 -2.7135833741 -0.5927803081 0 2.9651651441 -0.4454067989 -0.2877775756 0 2.2099955758 1.8596653257 -0.1270251157 0 3.2267306939 0.9108037339 -0.1284803503 0 -2.5252262335 1.4239757207 -1.4026606849 0 -2.8618888553 1.3350825271 1.5444454871 0 -1.7521281849 3.4980696068 -0.2890279879 0 -3.2304295308 3.8177430235 -1.215017294 0 -3.3106802276 3.6466610786 0.5460007652 0 -5.1045475826 1.7894948104 0.2093447183 0 -4.7144819617 0.3898556542 -0.8102161717 0 -4.961019934 1.9846427175 -1.5468311076 0 0.0821903979 2.1484049347 -0.2924286977 0 -1.8108482597 -2.6706642927 -1.4153819451 0 -3.4556616509 -3.1695540696 -0.9232401546 0 -2.1086783386 -3.2785189851 0.2434312116 0 3.7653777097 -1.1729553624 -0.2930682567 0 2.4347368637 2.9111873773 -0.0084919424 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H14Cl2NO2PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2877,-2.5544,-.6472;4.8977,1.4355,.0702;-1.0989,-1.0762,2.2911;-1.8059,-.4256,.5912;-.6944,-.3432,-.6346;-2.8722,-1.3659,-.1704;-2.4781,1.0691,.6442;-3.0654,1.778,-.5216;-2.819,3.276,-.3595;-4.5532,1.4612,-.6776;.605,.0828,-.4366;1.6432,-.8523,-.4378;.8951,1.4345,-.2839;-2.5248,-2.7136,-.5928;2.9652,-.4454,-.2878;2.21,1.8597,-.127;3.2267,.9108,-.1285;-2.5252,1.424,-1.4027;-2.8619,1.3351,1.5444;-1.7521,3.4981,-.289;-3.2304,3.8177,-1.215;-3.3107,3.6467,.546;-5.1045,1.7895,.2093;-4.7145,.3899,-.8102;-4.961,1.9846,-1.5468;.0822,2.1484,-.2924;-1.8108,-2.6707,-1.4154;-3.4557,-3.1696,-.9232;-2.1087,-3.2785,.2434;3.7654,-1.173,-.2931;2.4347,2.9112,-.0085; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dmpa/gaussian/water/CONF45 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum dmpa CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 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 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 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 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 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 507 A 490 A 490 786 507 81 81 1823.9737982019 31 31 31 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 -0.0388563473 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.428236 0.000000 4.063897 6.870227 0.000000 3.954256 6.976633 1.952693 0.000000 2.969617 5.910339 3.043163 1.656724 0.000000 4.352547 8.262931 3.047574 1.612763 2.450283 0.000000 5.383250 7.407189 3.035917 1.639760 2.609891 2.597687 0.000000 6.142919 7.992416 4.463759 2.771375 3.183361 3.169319 1.485481 0.000000 7.137378 7.944797 5.378321 3.953761 4.205740 4.646051 2.448308 1.526794 0.000000 7.088151 9.480425 5.213813 3.566121 4.259978 3.327952 2.491354 1.529077 2.530244 0.000000 2.732296 4.529163 3.418621 2.669726 1.381778 3.776302 3.412734 4.043902 4.682592 5.344626 0.000000 1.751439 4.010443 3.875059 3.624500 2.400470 4.552308 4.674127 5.394082 6.079472 6.618464 1.397173 0.000000 4.024636 4.018168 4.112252 3.394348 2.410389 4.695499 3.517667 3.982543 4.146314 5.462587 1.390884 2.410925 0.000000 3.816205 8.529180 3.609876 2.674554 2.995093 1.454419 3.980056 4.524535 6.001344 4.642201 4.199980 4.567295 5.384961 0.000000 2.718644 2.720367 4.854413 4.851423 3.677426 5.910635 5.726421 6.431666 6.878303 7.766111 2.423101 1.391313 2.796265 5.947869 0.000000 4.539323 2.728081 5.041386 4.676114 3.680493 6.019517 4.816486 5.290807 5.229842 6.797245 2.414331 2.787920 1.390769 6.599214 2.430942 0.000000 4.004589 1.762605 5.339830 5.256580 4.147806 6.510128 5.759143 6.363803 6.496066 7.818662 2.766561 2.389942 2.394736 6.814075 1.390359 1.390716 0.000000 5.562092 7.567612 4.682890 2.813152 2.657933 3.069560 2.077970 1.092427 2.145818 2.153984 3.539852 4.846411 3.598692 4.216077 5.906095 4.923352 5.913704 0.000000 6.095166 7.899010 3.078954 2.263597 3.501815 3.199396 1.014101 2.122774 2.719183 2.795353 4.184741 5.386021 4.179469 4.590542 6.362526 5.365912 6.328505 2.967605 0.000000 6.782456 6.971597 5.292248 4.021576 3.999187 4.992669 2.701503 2.176613 1.092053 3.485103 4.152346 5.520469 3.356536 6.266888 6.148485 4.290576 5.613266 2.477847 3.044948 0.000000 7.832022 8.566968 6.386488 4.826775 4.907300 5.299969 3.402640 2.160721 1.093004 2.755354 5.409850 6.794482 4.854594 6.598738 7.577573 5.883538 7.164201 2.502527 3.730156 1.773421 0.000000 7.811697 8.514271 5.499352 4.341643 4.915032 5.082448 2.710487 2.166090 1.094991 2.795986 5.385094 6.763783 4.824030 6.509007 7.538331 5.841590 7.118819 3.058521 2.557675 1.774384 1.771128 0.000000 7.775889 10.009450 5.347084 3.991673 4.970882 3.883839 2.757923 2.166188 2.785105 1.094780 5.994095 7.275248 6.030380 5.251316 8.388217 7.322610 8.384296 3.063505 2.649246 3.795566 3.107236 2.603913 0.000000 6.687432 9.708855 4.983994 3.329955 4.090102 2.624140 2.752811 2.174736 3.482196 1.091454 5.341444 6.488540 5.730277 3.804394 7.742583 7.111644 7.987428 2.492636 3.141653 4.325294 3.757218 3.796942 1.775006 0.000000 7.775546 10.005501 6.246181 4.509445 4.945171 4.181378 3.435654 2.164948 2.768658 1.093563 5.985860 7.272772 6.015993 5.377621 8.385390 7.311288 8.378789 2.503642 3.792660 3.764242 2.542695 3.140998 1.772805 1.773902 0.000000 4.867836 4.881455 4.297424 3.312312 2.632177 4.592764 2.932169 3.177633 3.113376 4.701847 2.135613 3.385531 1.081946 5.524983 3.878070 2.153668 3.383293 2.925070 3.564155 2.277352 3.822474 3.802539 5.223298 5.135043 5.199453 0.000000 3.194470 8.004462 4.097261 3.011062 2.696860 2.092553 4.321217 4.707778 6.123250 5.013638 3.791583 4.023975 5.045291 1.090052 5.388280 6.192813 6.313496 4.156510 5.090312 6.270997 6.644907 6.782707 5.777648 4.261936 5.622521 5.297929 0.000000 4.791052 9.590165 4.502085 3.541780 3.961805 2.039702 4.623684 4.979112 6.501406 4.765324 5.225306 5.621689 6.366749 1.087959 7.003700 7.617524 7.869900 4.711271 5.170473 6.910966 6.997013 6.974273 5.347311 3.777142 5.405619 6.418334 1.787877 0.000000 3.585124 8.446339 3.172227 2.889908 3.374475 2.100551 4.381630 5.202764 6.620412 5.411879 4.373218 4.519623 5.613691 1.091578 5.835460 6.722285 6.793772 4.999659 4.852348 6.806820 7.330916 7.035231 5.887373 4.621402 6.248341 5.876951 1.791606 1.785318 0.000000 2.858797 2.866689 5.508963 5.690330 4.549190 6.641488 6.699760 7.444482 7.946835 8.734119 3.403728 2.151187 3.877785 6.483011 1.081524 3.412268 2.158537 6.895429 7.320340 7.229202 8.642822 8.602519 9.365047 8.638162 9.364420 4.959567 5.881923 7.518439 6.263048 0.000000 5.621087 2.872277 5.802939 5.429291 4.557942 6.817843 5.287329 5.639102 5.278112 7.168078 3.395713 3.869695 2.151008 7.521718 3.409704 1.081784 2.154805 5.362531 5.740206 4.237095 5.862735 5.818780 7.625382 7.623071 7.610663 2.489364 7.152720 8.515220 7.682353 4.304859 0.000000 C10H14Cl2NO2PS 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.364,-2.5948,-.7678;5.083,1.2347,.2173;-1.0425,-1.1761,2.1837;-1.6877,-.4238,.5012;-.5455,-.3216,-.6944;-2.7655,-1.2915,-.3274;-2.3124,1.0884,.6101;-2.8487,1.87,-.5336;-2.5579,3.3498,-.2954;-4.3418,1.6106,-.7373;.762,.0511,-.4477;1.7692,-.917,-.4702;1.092,1.3838,-.2249;-2.4519,-2.6289,-.8053;3.0997,-.5619,-.2719;2.4158,1.7571,-.019;3.4011,.7759,-.0429;-2.2995,1.5396,-1.4183;-2.7085,1.3249,1.5132;-1.4864,3.5326,-.1909;-2.9312,3.9442,-1.1332;-3.0586,3.6941,.6155;-4.9031,1.9156,.1518;-4.5344,.5527,-.924;-4.7118,2.1874,-1.5896;.3029,2.1241,-.2176;-1.7177,-2.5716,-1.6089;-3.389,-3.0377,-1.1774;-2.0742,-3.2457,.0123;3.8759,-1.3148,-.2939;2.6715,2.7939,.1541; 0.4657081 0.2000536 0.1609642 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= 490 RedAO= T EigKep= 1.13D-06 NBF= 490 NBsUse= 489 1.00D-06 EigRej= 7.72D-07 NBFU= 489 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= 502 502 502 502 502 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2255.01832820092 -2255.01832820094 -0.000000000024 -2255.01832820 2 2.249213509850e+03 -8.981103486454e+03 2.652926204292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324097088 LenY= 11323839532 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 4.8940 253.34 0.0134 0.000 78 83 0.29500 79 82 0.21523 80 82 0.36508 81 82 0.47268 -2254.83847720 2 Singlet-A 5.0052 247.71 0.0034 0.000 80 82 0.48967 81 82 -0.48644 3 Singlet-A 5.0749 244.31 0.0022 0.000 80 83 -0.24894 81 83 0.65249 4 Singlet-A 5.1788 239.41 0.0294 0.000 79 82 0.33044 79 83 -0.19778 80 82 -0.17375 80 83 0.51931 81 83 0.16882 5 Singlet-A 5.2193 237.55 0.0304 0.000 78 83 0.16268 79 82 0.48247 79 83 0.10449 80 82 -0.25536 80 83 -0.34785 81 82 -0.12411 81 83 -0.13885 6 Singlet-A 5.5374 223.90 0.0288 0.000 78 82 -0.17485 79 83 0.39602 79 84 -0.27820 80 84 -0.34249 81 84 -0.30486 7 Singlet-A 5.5838 222.04 0.0518 0.000 78 82 -0.27042 79 83 0.44229 79 84 0.19746 80 83 0.11811 80 84 0.27248 81 84 0.28128 8 Singlet-A 5.7781 214.58 0.0291 0.000 79 84 -0.10580 80 84 -0.35047 81 84 0.45495 81 85 -0.35303 9 Singlet-A 5.8834 210.73 0.0105 0.000 79 84 0.10072 80 84 -0.30677 81 84 0.23843 81 85 0.53634 81 88 -0.13641 10 Singlet-A 5.9297 209.09 0.0404 0.000 79 84 0.37010 80 84 -0.13200 80 85 0.47561 80 88 -0.12277 81 84 -0.21363 81 85 -0.11310 PT8019.800S 2023-02-26T08:08:31.000 -101.56645 -101.56420 -88.81124 -77.19852 -19.17580 -19.16203 -14.32842 -10.26345 -10.25518 -10.25189 -10.22163 -10.21350 -10.20455 -10.19823 -10.19691 -10.15525 -10.15284 -9.48113 -9.47876 -7.89923 -7.24584 -7.24331 -7.23597 -7.23543 -7.23364 -7.23327 -6.67977 -5.86376 -5.85586 -5.85567 -4.84253 -4.84145 -4.83969 -1.09965 -1.05286 -0.92625 -0.91518 -0.88302 -0.83924 -0.78689 -0.76593 -0.74910 -0.72814 -0.70484 -0.68529 -0.64873 -0.63187 -0.59995 -0.59149 -0.54998 -0.52969 -0.51215 -0.50493 -0.48472 -0.47438 -0.46796 -0.45825 -0.45154 -0.45072 -0.43878 -0.42130 -0.41609 -0.40955 -0.40081 -0.39479 -0.38417 -0.37798 -0.37066 -0.35599 -0.35048 -0.34367 -0.33962 -0.33304 -0.33079 -0.32586 -0.32309 -0.28397 -0.27224 -0.25895 -0.25040 -0.24665 -0.03972 -0.03481 -0.01227 -0.00181 0.01042 0.01386 0.01756 0.02370 0.02705 0.03069 0.03244 0.03694 0.04265 0.04860 0.05130 0.05523 0.05880 0.06099 0.06492 0.06953 0.07185 0.07524 0.08016 0.08327 0.08741 0.08910 0.09780 0.09837 0.09874 0.10245 0.10696 0.10820 0.11426 0.11536 0.12091 0.12286 0.12789 0.12860 0.13361 0.13660 0.13929 0.14700 0.15048 0.15216 0.15663 0.16068 0.16267 0.16898 0.17581 0.17655 0.18019 0.18828 0.19275 0.19438 0.19671 0.20130 0.20397 0.20531 0.20993 0.21725 0.22039 0.22255 0.22437 0.22900 0.23257 0.23388 0.23675 0.23892 0.24462 0.24482 0.24924 0.25305 0.25558 0.25996 0.26226 0.26908 0.27621 0.27864 0.28584 0.29101 0.29309 0.29698 0.29957 0.30406 0.30833 0.31444 0.32164 0.32589 0.33003 0.33232 0.33678 0.33875 0.35641 0.35766 0.36099 0.36995 0.37323 0.37959 0.39012 0.39971 0.40496 0.41330 0.41723 0.42501 0.43534 0.44748 0.45347 0.45935 0.46256 0.46853 0.47326 0.47980 0.50010 0.50540 0.50886 0.51381 0.51707 0.53112 0.53630 0.54255 0.55727 0.56225 0.56363 0.57200 0.57376 0.58342 0.58698 0.59600 0.60250 0.61236 0.62040 0.62926 0.63388 0.64722 0.65295 0.66088 0.67071 0.67359 0.67688 0.68367 0.69111 0.70631 0.70900 0.71187 0.72242 0.72511 0.73410 0.74033 0.74680 0.75128 0.76792 0.76893 0.77625 0.80548 0.82081 0.83104 0.83763 0.83922 0.84213 0.84592 0.85015 0.85387 0.85666 0.85848 0.86927 0.87219 0.87719 0.88420 0.89997 0.90371 0.90979 0.92276 0.92920 0.93778 0.94962 0.95815 0.96163 0.96434 0.97492 0.97723 0.99653 1.00051 1.02000 1.03640 1.03970 1.04864 1.06127 1.06709 1.07852 1.08969 1.10083 1.11650 1.11999 1.13330 1.14452 1.17791 1.19024 1.19928 1.21963 1.22521 1.23924 1.24709 1.25361 1.26084 1.26713 1.29631 1.31388 1.32827 1.34152 1.35295 1.36045 1.40491 1.42787 1.44181 1.46466 1.47358 1.47979 1.50247 1.50469 1.50650 1.52252 1.54162 1.55209 1.55630 1.57536 1.58142 1.59105 1.59657 1.60146 1.60921 1.61811 1.62256 1.62852 1.64160 1.65097 1.66552 1.68354 1.69958 1.70176 1.70339 1.71124 1.72954 1.74871 1.75385 1.76427 1.77263 1.78838 1.81119 1.81869 1.82895 1.83910 1.85588 1.87615 1.87963 1.89081 1.90418 1.92342 1.92737 1.94760 1.95620 1.96022 1.96974 1.98362 2.00067 2.01718 2.02689 2.03523 2.06199 2.06647 2.07602 2.11793 2.13433 2.14317 2.15745 2.17125 2.18501 2.19517 2.22811 2.23962 2.24896 2.27378 2.28292 2.30668 2.30809 2.34262 2.36461 2.37409 2.42198 2.42961 2.44289 2.44856 2.45246 2.47283 2.49236 2.51239 2.51361 2.52976 2.53782 2.54335 2.54822 2.55594 2.56304 2.57676 2.58673 2.59683 2.60926 2.62363 2.64741 2.65551 2.66643 2.69754 2.70769 2.71959 2.72678 2.73907 2.75377 2.76406 2.76795 2.77473 2.78783 2.79497 2.80175 2.83781 2.84300 2.85460 2.88334 2.91070 2.92093 2.93060 2.95293 2.97889 3.00472 3.02157 3.04989 3.05937 3.09237 3.09657 3.12711 3.13806 3.16518 3.18624 3.22203 3.28454 3.30876 3.34027 3.35719 3.39387 3.43872 3.55049 3.56969 3.62587 3.78017 3.78522 3.79346 3.79905 3.81690 3.83376 3.85268 3.85491 3.95252 4.03706 4.06827 4.10396 4.15353 4.16023 4.32313 4.39873 4.79412 4.82350 5.02829 5.08038 5.11350 5.22264 5.46851 5.67173 7.21535 8.00086 9.76569 9.81530 13.98284 14.02086 14.06993 17.37978 17.38941 17.51580 23.48604 23.80976 23.86648 23.91487 23.92588 23.98112 23.98596 24.01577 24.06188 24.15258 25.82344 25.90910 26.11299 26.29796 26.57871 26.68623 35.54829 49.90409 49.93932 163.33984 189.20245 215.75584 215.81498 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.412959 0.340854 -0.274210 0.063541 -0.171095 -0.137939 -0.330785 0.150998 -0.634139 -0.588497 -1.768448 1.040845 -0.511273 -0.315391 -0.185087 -0.552089 0.746938 0.171559 0.374955 0.156787 0.161085 0.159367 0.162983 0.167308 0.158861 0.205760 0.200676 0.190847 0.202471 0.208258 0.191903 -0.00000 -3.4016 3.9538 -3.5157 6.2900 -127.9538 -117.6556 -139.2481 -6.6569 3.4000 6.3395 0.3320 10.6302 -10.9622 -6.6569 3.4000 6.3395 -61.7869 -2.1791 -25.9104 -29.4862 -2.6548 -9.2492 -8.4354 8.2994 -17.4125 -13.1932 -6000.7434 -2246.9029 -811.7738 -126.1269 10.4174 70.3488 50.7046 36.8630 37.6388 -1267.0053 -1110.0648 -523.2081 46.7425 43.8220 -26.3676 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-26T00:00:00.000 0 Electronic spectrum dmpa CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2255.0183282 RMSD=3.494e-09 PG=C01 [X(C10H14Cl2N1O2P1S1)] 0 1.2877159763 -2.5544282047 -0.6472503755 0 4.8976710727 1.4354695143 0.0701648378 0 -1.0988959803 -1.0761938839 2.2911442664 0 -1.8059296549 -0.4256290675 0.5911795788 0 -0.6944426945 -0.3432036696 -0.6346011456 0 -2.872174325 -1.3658971293 -0.1704131422 0 -2.478143932 1.0690700505 0.6442352506 0 -3.0654443593 1.7779683773 -0.5216103618 0 -2.8190403699 3.2760008939 -0.3594864973 0 -4.5531809821 1.4611522304 -0.6776330692 0 0.60502184 0.0828016876 -0.4365587795 0 1.6431563255 -0.8522740797 -0.4377910049 0 0.8951331774 1.43450074 -0.2839042594 0 -2.5247792102 -2.7135833741 -0.5927803081 0 2.9651651441 -0.4454067989 -0.2877775756 0 2.2099955758 1.8596653257 -0.1270251157 0 3.2267306939 0.9108037339 -0.1284803503 0 -2.5252262335 1.4239757207 -1.4026606849 0 -2.8618888553 1.3350825271 1.5444454871 0 -1.7521281849 3.4980696068 -0.2890279879 0 -3.2304295308 3.8177430235 -1.215017294 0 -3.3106802276 3.6466610786 0.5460007652 0 -5.1045475826 1.7894948104 0.2093447183 0 -4.7144819617 0.3898556542 -0.8102161717 0 -4.961019934 1.9846427175 -1.5468311076 0 0.0821903979 2.1484049347 -0.2924286977 0 -1.8108482597 -2.6706642927 -1.4153819451 0 -3.4556616509 -3.1695540696 -0.9232401546 0 -2.1086783386 -3.2785189851 0.2434312116 0 3.7653777097 -1.1729553624 -0.2930682567 0 2.4347368637 2.9111873773 -0.0084919424 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H14Cl2NO2PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2877,-2.5544,-.6472;4.8977,1.4355,.0702;-1.0989,-1.0762,2.2911;-1.8059,-.4256,.5912;-.6944,-.3432,-.6346;-2.8722,-1.3659,-.1704;-2.4781,1.0691,.6442;-3.0654,1.778,-.5216;-2.819,3.276,-.3595;-4.5532,1.4612,-.6776;.605,.0828,-.4366;1.6432,-.8523,-.4378;.8951,1.4345,-.2839;-2.5248,-2.7136,-.5928;2.9652,-.4454,-.2878;2.21,1.8597,-.127;3.2267,.9108,-.1285;-2.5252,1.424,-1.4027;-2.8619,1.3351,1.5444;-1.7521,3.4981,-.289;-3.2304,3.8177,-1.215;-3.3107,3.6467,.546;-5.1045,1.7895,.2093;-4.7145,.3899,-.8102;-4.961,1.9846,-1.5468;.0822,2.1484,-.2924;-1.8108,-2.6707,-1.4154;-3.4557,-3.1696,-.9232;-2.1087,-3.2785,.2434;3.7654,-1.173,-.2931;2.4347,2.9112,-.0085; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dmpa/gaussian/water/CONF45 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dmpa CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 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 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 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 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 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 923 A 821 A 821 1202 923 81 81 1823.9737982019 31 31 31 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 -0.0388563473 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.428236 0.000000 4.063897 6.870227 0.000000 3.954256 6.976633 1.952693 0.000000 2.969617 5.910339 3.043163 1.656724 0.000000 4.352547 8.262931 3.047574 1.612763 2.450283 0.000000 5.383250 7.407189 3.035917 1.639760 2.609891 2.597687 0.000000 6.142919 7.992416 4.463759 2.771375 3.183361 3.169319 1.485481 0.000000 7.137378 7.944797 5.378321 3.953761 4.205740 4.646051 2.448308 1.526794 0.000000 7.088151 9.480425 5.213813 3.566121 4.259978 3.327952 2.491354 1.529077 2.530244 0.000000 2.732296 4.529163 3.418621 2.669726 1.381778 3.776302 3.412734 4.043902 4.682592 5.344626 0.000000 1.751439 4.010443 3.875059 3.624500 2.400470 4.552308 4.674127 5.394082 6.079472 6.618464 1.397173 0.000000 4.024636 4.018168 4.112252 3.394348 2.410389 4.695499 3.517667 3.982543 4.146314 5.462587 1.390884 2.410925 0.000000 3.816205 8.529180 3.609876 2.674554 2.995093 1.454419 3.980056 4.524535 6.001344 4.642201 4.199980 4.567295 5.384961 0.000000 2.718644 2.720367 4.854413 4.851423 3.677426 5.910635 5.726421 6.431666 6.878303 7.766111 2.423101 1.391313 2.796265 5.947869 0.000000 4.539323 2.728081 5.041386 4.676114 3.680493 6.019517 4.816486 5.290807 5.229842 6.797245 2.414331 2.787920 1.390769 6.599214 2.430942 0.000000 4.004589 1.762605 5.339830 5.256580 4.147806 6.510128 5.759143 6.363803 6.496066 7.818662 2.766561 2.389942 2.394736 6.814075 1.390359 1.390716 0.000000 5.562092 7.567612 4.682890 2.813152 2.657933 3.069560 2.077970 1.092427 2.145818 2.153984 3.539852 4.846411 3.598692 4.216077 5.906095 4.923352 5.913704 0.000000 6.095166 7.899010 3.078954 2.263597 3.501815 3.199396 1.014101 2.122774 2.719183 2.795353 4.184741 5.386021 4.179469 4.590542 6.362526 5.365912 6.328505 2.967605 0.000000 6.782456 6.971597 5.292248 4.021576 3.999187 4.992669 2.701503 2.176613 1.092053 3.485103 4.152346 5.520469 3.356536 6.266888 6.148485 4.290576 5.613266 2.477847 3.044948 0.000000 7.832022 8.566968 6.386488 4.826775 4.907300 5.299969 3.402640 2.160721 1.093004 2.755354 5.409850 6.794482 4.854594 6.598738 7.577573 5.883538 7.164201 2.502527 3.730156 1.773421 0.000000 7.811697 8.514271 5.499352 4.341643 4.915032 5.082448 2.710487 2.166090 1.094991 2.795986 5.385094 6.763783 4.824030 6.509007 7.538331 5.841590 7.118819 3.058521 2.557675 1.774384 1.771128 0.000000 7.775889 10.009450 5.347084 3.991673 4.970882 3.883839 2.757923 2.166188 2.785105 1.094780 5.994095 7.275248 6.030380 5.251316 8.388217 7.322610 8.384296 3.063505 2.649246 3.795566 3.107236 2.603913 0.000000 6.687432 9.708855 4.983994 3.329955 4.090102 2.624140 2.752811 2.174736 3.482196 1.091454 5.341444 6.488540 5.730277 3.804394 7.742583 7.111644 7.987428 2.492636 3.141653 4.325294 3.757218 3.796942 1.775006 0.000000 7.775546 10.005501 6.246181 4.509445 4.945171 4.181378 3.435654 2.164948 2.768658 1.093563 5.985860 7.272772 6.015993 5.377621 8.385390 7.311288 8.378789 2.503642 3.792660 3.764242 2.542695 3.140998 1.772805 1.773902 0.000000 4.867836 4.881455 4.297424 3.312312 2.632177 4.592764 2.932169 3.177633 3.113376 4.701847 2.135613 3.385531 1.081946 5.524983 3.878070 2.153668 3.383293 2.925070 3.564155 2.277352 3.822474 3.802539 5.223298 5.135043 5.199453 0.000000 3.194470 8.004462 4.097261 3.011062 2.696860 2.092553 4.321217 4.707778 6.123250 5.013638 3.791583 4.023975 5.045291 1.090052 5.388280 6.192813 6.313496 4.156510 5.090312 6.270997 6.644907 6.782707 5.777648 4.261936 5.622521 5.297929 0.000000 4.791052 9.590165 4.502085 3.541780 3.961805 2.039702 4.623684 4.979112 6.501406 4.765324 5.225306 5.621689 6.366749 1.087959 7.003700 7.617524 7.869900 4.711271 5.170473 6.910966 6.997013 6.974273 5.347311 3.777142 5.405619 6.418334 1.787877 0.000000 3.585124 8.446339 3.172227 2.889908 3.374475 2.100551 4.381630 5.202764 6.620412 5.411879 4.373218 4.519623 5.613691 1.091578 5.835460 6.722285 6.793772 4.999659 4.852348 6.806820 7.330916 7.035231 5.887373 4.621402 6.248341 5.876951 1.791606 1.785318 0.000000 2.858797 2.866689 5.508963 5.690330 4.549190 6.641488 6.699760 7.444482 7.946835 8.734119 3.403728 2.151187 3.877785 6.483011 1.081524 3.412268 2.158537 6.895429 7.320340 7.229202 8.642822 8.602519 9.365047 8.638162 9.364420 4.959567 5.881923 7.518439 6.263048 0.000000 5.621087 2.872277 5.802939 5.429291 4.557942 6.817843 5.287329 5.639102 5.278112 7.168078 3.395713 3.869695 2.151008 7.521718 3.409704 1.081784 2.154805 5.362531 5.740206 4.237095 5.862735 5.818780 7.625382 7.623071 7.610663 2.489364 7.152720 8.515220 7.682353 4.304859 0.000000 C10H14Cl2NO2PS 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.364,-2.5948,-.7678;5.083,1.2347,.2173;-1.0425,-1.1761,2.1837;-1.6877,-.4238,.5012;-.5455,-.3216,-.6944;-2.7655,-1.2915,-.3274;-2.3124,1.0884,.6101;-2.8487,1.87,-.5336;-2.5579,3.3498,-.2954;-4.3418,1.6106,-.7373;.762,.0511,-.4477;1.7692,-.917,-.4702;1.092,1.3838,-.2249;-2.4519,-2.6289,-.8053;3.0997,-.5619,-.2719;2.4158,1.7571,-.019;3.4011,.7759,-.0429;-2.2995,1.5396,-1.4183;-2.7085,1.3249,1.5132;-1.4864,3.5326,-.1909;-2.9312,3.9442,-1.1332;-3.0586,3.6941,.6155;-4.9031,1.9156,.1518;-4.5344,.5527,-.924;-4.7118,2.1874,-1.5896;.3029,2.1241,-.2176;-1.7177,-2.5716,-1.6089;-3.389,-3.0377,-1.1774;-2.0742,-3.2457,.0123;3.8759,-1.3148,-.2939;2.6715,2.7939,.1541; 0.4657081 0.2000536 0.1609642 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= 821 RedAO= T EigKep= 1.01D-06 NBF= 821 NBsUse= 819 1.00D-06 EigRej= 7.35D-07 NBFU= 819 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= 909 909 909 909 909 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2255.02236621146 -2255.10271937030 -0.080353158832 -2255.10074169406 0.001977676241 -2255.10473288264 -0.003991188586 -2255.10477103062 -0.000038147978 -2255.10477721807 -0.000006187452 -2255.10477828970 -0.000001071630 -2255.10477833493 -0.000000045226 -2255.10477834246 -0.000000007531 -2255.10477834276 -0.000000000299 -2255.10477834308 -0.000000000323 -2255.10477834307 0.000000000006 -2255.10477834287 0.000000000203 -2255.10477834 13 2.248921376473e+03 -8.981468091620e+03 2.653496492692e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322901108 LenY= 11322048256 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. PT8334.700S 2023-02-26T08:25:56.000 -101.56401 -101.56183 -88.80811 -77.18380 -19.17354 -19.15982 -14.32543 -10.26044 -10.25219 -10.24912 -10.21899 -10.21156 -10.20208 -10.19600 -10.19437 -10.15380 -10.15155 -9.47882 -9.47653 -7.89558 -7.24278 -7.24035 -7.23406 -7.23352 -7.23179 -7.23143 -6.66138 -5.85911 -5.85285 -5.85267 -4.82461 -4.82327 -4.82164 -1.09228 -1.04676 -0.92146 -0.91137 -0.87930 -0.83614 -0.78243 -0.76322 -0.74568 -0.72290 -0.69994 -0.68464 -0.64508 -0.62799 -0.59789 -0.58814 -0.54556 -0.52551 -0.50874 -0.50194 -0.48227 -0.47252 -0.46588 -0.45656 -0.44961 -0.44835 -0.43741 -0.41993 -0.41445 -0.40684 -0.39872 -0.39259 -0.38387 -0.37610 -0.36966 -0.35484 -0.34905 -0.34197 -0.33876 -0.33185 -0.32955 -0.32451 -0.32165 -0.28280 -0.27112 -0.25745 -0.24933 -0.24574 -0.04011 -0.03461 -0.01369 -0.00222 0.00970 0.01276 0.01718 0.02216 0.02655 0.02995 0.03109 0.03551 0.04009 0.04737 0.05018 0.05355 0.05642 0.05990 0.06372 0.06757 0.07003 0.07358 0.07971 0.08101 0.08625 0.08806 0.09540 0.09611 0.09681 0.10055 0.10341 0.10442 0.11125 0.11309 0.11833 0.11968 0.12469 0.12606 0.13072 0.13314 0.13613 0.14188 0.14384 0.14835 0.15257 0.15659 0.16070 0.16486 0.17055 0.17236 0.17603 0.18257 0.18515 0.18681 0.19027 0.19309 0.19609 0.19677 0.20303 0.20723 0.21094 0.21290 0.21700 0.21878 0.22200 0.22491 0.22874 0.22935 0.22998 0.23196 0.23898 0.23942 0.24218 0.24535 0.25201 0.25581 0.25946 0.26528 0.26778 0.27079 0.27327 0.27965 0.28117 0.28452 0.28671 0.29361 0.29698 0.29955 0.30298 0.30530 0.31042 0.31180 0.31708 0.31948 0.32220 0.32688 0.33564 0.33828 0.34260 0.34518 0.35043 0.35202 0.35467 0.36050 0.36438 0.36933 0.37317 0.37500 0.38344 0.39038 0.39588 0.39937 0.40371 0.40461 0.40888 0.41294 0.41854 0.42251 0.42549 0.43011 0.43505 0.44136 0.44636 0.45010 0.45145 0.45298 0.45859 0.46296 0.47013 0.47243 0.47982 0.48086 0.48362 0.49190 0.50011 0.50643 0.50911 0.51582 0.51963 0.53096 0.53864 0.54404 0.54795 0.55191 0.55341 0.55647 0.56140 0.56761 0.57471 0.57580 0.57932 0.58732 0.58934 0.59213 0.60123 0.60875 0.61009 0.61394 0.61525 0.62216 0.62476 0.63331 0.63829 0.64193 0.64864 0.65278 0.65774 0.66613 0.67119 0.67634 0.67913 0.68556 0.69133 0.69421 0.70158 0.70654 0.70933 0.71323 0.72371 0.73174 0.73764 0.73924 0.74476 0.74945 0.75347 0.75676 0.76330 0.76867 0.77345 0.77952 0.79141 0.79652 0.80135 0.80451 0.80894 0.81575 0.82995 0.83611 0.85089 0.86052 0.87006 0.87208 0.87992 0.88404 0.88555 0.89249 0.90108 0.91030 0.92075 0.92197 0.93257 0.94343 0.95111 0.95834 0.96115 0.96956 0.97671 0.98750 0.99346 1.00337 1.00801 1.01049 1.02556 1.03117 1.03484 1.04387 1.05235 1.05786 1.06339 1.06544 1.07488 1.08307 1.08908 1.09111 1.09706 1.10080 1.11037 1.11373 1.11513 1.11929 1.12506 1.13129 1.13776 1.14387 1.15051 1.15548 1.16014 1.16315 1.16677 1.17314 1.17596 1.17744 1.18191 1.18305 1.18631 1.19677 1.20045 1.20313 1.20883 1.21112 1.21762 1.21921 1.23031 1.23446 1.23901 1.25184 1.25400 1.25699 1.26678 1.26952 1.27720 1.28704 1.29206 1.30191 1.30500 1.30857 1.31197 1.31392 1.32513 1.32745 1.33656 1.34232 1.34753 1.35390 1.35926 1.36742 1.37117 1.37674 1.38320 1.38940 1.39182 1.40040 1.40232 1.40621 1.42039 1.42261 1.43134 1.43675 1.45027 1.45193 1.45807 1.46752 1.47335 1.47799 1.49044 1.49328 1.51390 1.51623 1.52151 1.53001 1.53963 1.54721 1.55432 1.57085 1.57568 1.58365 1.59257 1.59794 1.60970 1.61611 1.62808 1.63415 1.64455 1.65191 1.65806 1.66646 1.67026 1.68486 1.70216 1.71493 1.72156 1.74024 1.74671 1.74850 1.75859 1.77451 1.78062 1.79428 1.80449 1.82668 1.83434 1.84064 1.85098 1.85839 1.87660 1.88455 1.90242 1.91103 1.91680 1.92576 1.93571 1.94913 1.95987 1.96339 1.98070 1.99131 1.99583 1.99609 2.01261 2.02259 2.03546 2.04634 2.05526 2.06039 2.06965 2.07355 2.08205 2.08701 2.09784 2.10242 2.11095 2.11912 2.13637 2.13762 2.14529 2.15329 2.15544 2.17480 2.19072 2.20412 2.20488 2.20645 2.21284 2.22755 2.23125 2.23768 2.24421 2.25775 2.26806 2.28997 2.31116 2.31994 2.32279 2.32628 2.35176 2.35452 2.35922 2.37729 2.39051 2.40506 2.41987 2.43251 2.44788 2.44879 2.46362 2.47322 2.49171 2.52857 2.53084 2.54075 2.56156 2.57507 2.61475 2.64848 2.66088 2.66813 2.67525 2.69060 2.71988 2.73619 2.76982 2.77964 2.78799 2.78972 2.80157 2.80802 2.81085 2.81683 2.81874 2.83278 2.84038 2.85043 2.86080 2.86634 2.87893 2.88635 2.90025 2.90334 2.91977 2.92338 2.94194 2.94899 2.95348 2.95525 2.97267 2.97437 2.98237 2.99593 3.00769 3.02302 3.04112 3.04787 3.07103 3.08355 3.10037 3.11798 3.12940 3.13296 3.14223 3.15771 3.17544 3.18902 3.19999 3.21167 3.23112 3.23771 3.24390 3.24895 3.25699 3.26737 3.28063 3.29598 3.30080 3.31769 3.33023 3.33419 3.35419 3.36222 3.38060 3.38581 3.39344 3.41653 3.41913 3.42905 3.45190 3.46085 3.47373 3.49069 3.49710 3.53140 3.55995 3.56258 3.57777 3.58247 3.58711 3.59527 3.60770 3.62234 3.62543 3.63763 3.64957 3.66397 3.67238 3.67870 3.70452 3.71525 3.72054 3.74756 3.77630 3.78761 3.79607 3.81048 3.82390 3.82820 3.86092 3.86798 3.88183 3.88524 3.92548 3.93245 3.95142 3.96644 3.99768 4.00974 4.06622 4.07641 4.09176 4.10748 4.15416 4.17439 4.17927 4.19479 4.21899 4.23277 4.23917 4.24762 4.25880 4.27451 4.28236 4.28702 4.29775 4.30405 4.30522 4.31515 4.31897 4.33022 4.36140 4.36705 4.36960 4.38290 4.38421 4.40195 4.42230 4.44530 4.44911 4.45545 4.46521 4.48836 4.50282 4.50628 4.52006 4.52660 4.54444 4.55593 4.56808 4.57345 4.58645 4.60570 4.61846 4.64608 4.65424 4.67776 4.70641 4.71749 4.72882 4.73118 4.74246 4.75203 4.77305 4.80134 4.81087 4.85166 4.87212 4.90213 4.91468 4.94323 4.98260 4.99398 5.03857 5.07533 5.09190 5.10723 5.15007 5.15701 5.17627 5.18940 5.20676 5.23075 5.24574 5.24989 5.25892 5.27574 5.27742 5.29986 5.32927 5.35055 5.39376 5.44633 5.47154 5.48593 5.49466 5.54181 5.55606 5.59875 5.61719 5.62300 5.65496 5.70110 5.74750 5.77405 5.78024 5.79536 5.80728 5.81330 5.82603 5.83256 5.85053 5.86540 5.87426 5.88037 5.92964 5.93966 6.06807 6.13405 6.25050 6.30900 6.35802 6.40118 6.59616 6.72418 7.08956 7.11409 7.12398 7.16021 7.16803 7.19213 7.25389 7.26318 7.27370 7.28002 7.29001 7.29733 7.30159 7.33350 7.34810 7.36366 7.41002 7.42312 7.43181 7.48574 7.52923 7.54538 7.57943 7.60306 7.63831 7.68384 7.77053 7.83770 7.85396 7.88425 7.90577 7.90926 7.92273 7.93893 7.95178 7.96833 7.98266 8.10324 8.12643 8.12845 8.14352 8.17121 8.22456 8.25145 8.27129 8.33656 8.39936 8.41682 8.44006 8.54843 8.56937 9.35450 10.01824 10.08669 10.35223 10.49615 10.67281 10.94039 11.13104 14.32371 14.36033 14.41060 14.41496 14.42926 14.45910 14.48998 14.56487 14.64180 14.69771 14.76866 14.89885 15.03356 17.52581 17.54066 17.85570 23.90508 24.26232 24.27072 24.41960 24.52510 24.92401 24.93847 25.34460 25.39014 25.78028 26.01899 26.16536 27.06552 27.22743 28.06145 28.40687 35.91584 50.15526 50.23624 164.31822 189.40374 216.02465 216.10421 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.380476 -0.316057 -0.918747 1.283882 -0.692967 -0.491897 -0.747095 0.260427 -0.510940 -0.419885 0.180247 1.236590 -0.020568 -0.142393 -1.301273 -0.965420 1.396026 0.153407 0.264105 0.173295 0.168632 0.172495 0.171653 0.172764 0.164970 0.231613 0.187983 0.167134 0.180392 0.172179 0.169925 -0.00000 -3.5512 3.8961 -3.6580 6.4165 -127.4980 -117.7008 -138.5528 -6.5105 3.5960 6.2642 0.4192 10.2164 -10.6356 -6.5105 3.5960 6.2642 -66.8755 -2.0189 -26.6637 -29.2533 -3.9886 -9.6204 -7.9626 8.0954 -16.6347 -13.2857 -5990.0928 -2252.7758 -811.8288 -123.0201 8.7026 69.9630 49.0374 36.8284 38.3073 -1267.5656 -1107.2399 -522.9246 46.2416 42.0331 -25.4731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-26T00:00:00.000 0 Single Point dmpa CONF45water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2255.1047783 RMSD=1.548e-09 Dipole=-1.4790241,1.4170998,-1.4755087 Quadrupole=0.7499801,7.6892639,-8.439244,-4.8509227,2.5574708,4.1109978 PG=C01 [X(C10H14Cl2N1O2P1S1)] 0 1.2877159763 -2.5544282047 -0.6472503755 0 4.8976710727 1.4354695143 0.0701648378 0 -1.0988959803 -1.0761938839 2.2911442664 0 -1.8059296549 -0.4256290675 0.5911795788 0 -0.6944426945 -0.3432036696 -0.6346011456 0 -2.872174325 -1.3658971293 -0.1704131422 0 -2.478143932 1.0690700505 0.6442352506 0 -3.0654443593 1.7779683773 -0.5216103618 0 -2.8190403699 3.2760008939 -0.3594864973 0 -4.5531809821 1.4611522304 -0.6776330692 0 0.60502184 0.0828016876 -0.4365587795 0 1.6431563255 -0.8522740797 -0.4377910049 0 0.8951331774 1.43450074 -0.2839042594 0 -2.5247792102 -2.7135833741 -0.5927803081 0 2.9651651441 -0.4454067989 -0.2877775756 0 2.2099955758 1.8596653257 -0.1270251157 0 3.2267306939 0.9108037339 -0.1284803503 0 -2.5252262335 1.4239757207 -1.4026606849 0 -2.8618888553 1.3350825271 1.5444454871 0 -1.7521281849 3.4980696068 -0.2890279879 0 -3.2304295308 3.8177430235 -1.215017294 0 -3.3106802276 3.6466610786 0.5460007652 0 -5.1045475826 1.7894948104 0.2093447183 0 -4.7144819617 0.3898556542 -0.8102161717 0 -4.961019934 1.9846427175 -1.5468311076 0 0.0821903979 2.1484049347 -0.2924286977 0 -1.8108482597 -2.6706642927 -1.4153819451 0 -3.4556616509 -3.1695540696 -0.9232401546 0 -2.1086783386 -3.2785189851 0.2434312116 0 3.7653777097 -1.1729553624 -0.2930682567 0 2.4347368637 2.9111873773 -0.0084919424