Gaussian 16 GINC-GARGANTA APULGAR Optimization Phoxim CONF54water EM64L-G16RevC.01 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 78 78 524 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C12H15N2O3PS)] C1[X(C12H15N2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9282,.7649,2.249;-1.9066,.5159,.323;-3.083,-.3393,-.3411;-1.8314,1.8071,-.6131;-.6314,-.3511,-.2928;.6303,.1972,.0096;.9704,-2.9697,-1.2997;-3.6075,-1.576,.2556;-2.5896,3.034,-.3307;2.9859,-.2801,-.1051;-2.6488,-2.7366,.0807;-4.0553,2.8689,-.6739;3.3361,.9399,.5027;3.9952,-1.1647,-.5182;1.5702,-.6324,-.3079;4.6753,1.2614,.6897;5.3357,-.8332,-.3269;5.679,.3775,.2759;1.2385,-1.926,-.8627;-3.8346,-1.3831,1.3078;-4.5424,-1.7399,-.282;-2.4373,3.3019,.7184;-2.1069,3.7834,-.9593;-3.1429,-3.6538,.4166;-2.3711,-2.8552,-.9703;-1.7383,-2.602,.6705;-4.1749,2.5462,-1.7118;-4.5418,2.1402,-.0193;-4.5599,3.832,-.5481;2.5612,1.6249,.8269;3.7383,-2.1084,-.9885;4.9393,2.2029,1.1606;6.1091,-1.5224,-.6501;6.7231,.6339,.4251; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6070200/Gau-940829.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6070200/" oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/water/CONF54/pre chk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/water/CONF54/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 Phoxim CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 5 8 9 6 15 19 11 20 21 12 22 23 13 14 15 24 25 26 27 28 29 16 30 17 31 19 18 32 18 33 34 1.9422 1.5988 1.5965 1.6605 1.4699 1.4697 1.4085 1.2932 1.1628 1.5155 1.0935 1.0908 1.5144 1.0934 1.0908 1.4072 1.4042 1.473 1.0947 1.0935 1.0931 1.0935 1.0938 1.0946 1.3899 1.084 1.3941 1.0852 1.4461 1.3999 1.0853 1.3953 1.0851 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 1 3 3 4 2 2 2 5 3 3 3 11 11 20 4 4 4 12 12 22 13 13 14 8 8 8 24 24 25 9 9 9 27 27 28 10 10 16 10 10 17 6 6 10 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 5 4 5 5 8 9 6 15 11 20 21 20 21 21 12 22 23 22 23 23 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 31 31 10 19 19 18 32 32 18 33 33 17 34 34 118.1829 118.5746 116.3079 102.93 97.571 99.7091 122.9556 122.5584 113.8926 110.3976 111.8225 108.4368 103.4241 112.1781 111.731 108.8299 111.3934 108.4875 103.5679 112.2647 111.876 108.8402 119.6266 120.3965 119.9769 108.701 110.7675 111.7378 108.5871 108.2737 108.6921 110.6773 111.5655 108.9224 108.8331 108.5595 108.2037 119.8948 119.9477 120.1572 120.0612 120.3398 119.599 120.7519 120.091 119.1564 120.3296 119.5642 120.1061 120.1428 119.5629 120.2943 119.945 119.9912 120.0638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 7 7 19 19 15 15 3 3 -1 -2 179.9415 estimate D2E/DX2|estimate D2E/DX2 179.512 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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 5 5 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 14 14 15 15 13 13 15 15 13 13 14 14 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 6 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 8 8 9 9 9 6 6 6 11 20 21 12 22 23 15 10 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 6 19 6 19 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 -41.3059 -174.1312 84.0353 -40.7573 91.8388 -167.9995 -58.1601 175.17 70.589 -74.3508 49.8515 165.2777 -75.4435 48.6161 164.1451 169.6415 179.1205 -1.1959 -172.3117 -53.0854 68.2596 65.6069 -175.1668 -53.8218 -56.9196 62.3067 -176.3483 -54.8826 66.4615 -174.159 -176.7795 -55.4354 63.9441 60.5092 -178.1467 -58.7672 0.0118 -179.7734 179.9578 0.1727 -0.0407 -179.9715 -179.987 0.0823 3.3018 -176.3847 -176.7524 3.5611 0.0254 -179.8905 179.8101 -0.1057 0.0325 -179.9468 179.9638 -0.0155 -0.0338 -179.97 179.8816 -0.0547 0.0047 179.9409 179.9838 -0.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 543 A 524 A 832 543 1705.7478024029 34 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= 524 RedAO= T EigKep= 1.51D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 6.70D-07 NBFU= 523 Berny optimization. local minimum Step number 20 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00342 0.00529 0.00575 0.00763 0.00821 0.00923 0.01702 0.01748 0.02018 0.02091 0.02106 0.02118 0.02138 0.02144 0.02159 0.02172 0.02920 0.03258 0.04916 0.05061 0.05388 0.05521 0.05604 0.05631 0.05641 0.05933 0.05949 0.07330 0.08145 0.11083 0.11719 0.11829 0.13795 0.13890 0.14122 0.15161 0.15908 0.15996 0.16000 0.16000 0.16000 0.16001 0.16003 0.16021 0.16055 0.16182 0.16341 0.19524 0.20528 0.21677 0.21989 0.22004 0.22891 0.23538 0.24664 0.24901 0.25103 0.25466 0.25918 0.27194 0.31012 0.31789 0.32207 0.34287 0.34320 0.34390 0.34410 0.34411 0.34429 0.34483 0.34531 0.34727 0.34768 0.35288 0.35345 0.35370 0.35386 0.35487 0.35826 0.36375 0.37930 0.39363 0.40797 0.41339 0.41823 0.41910 0.45151 0.46093 0.46281 0.47677 0.48206 0.51141 0.53240 0.73947 1.34704 -6.50703678e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.66615 3.01321 3.00949 3.13865 2.78554 2.78408 2.64908 2.43502 2.18163 2.85976 2.06281 2.05699 2.85749 2.06250 2.05701 2.65566 2.64921 2.78377 2.06678 2.06392 2.06345 2.06402 2.06476 2.06670 2.62340 2.04517 2.63214 2.04792 2.72661 2.64233 2.04782 2.63258 2.04748 2.04818 2.06241 2.06730 2.02485 1.79937 1.70419 1.74535 2.16416 2.16489 2.00382 1.93615 1.95265 1.88699 1.80121 1.95990 1.95252 1.90285 1.94707 1.88768 1.80305 1.96066 1.95451 1.90325 2.08636 2.10335 2.09348 1.89345 1.93551 1.94868 1.89491 1.89044 1.89959 1.93480 1.94649 1.89716 1.90239 1.89403 1.88766 2.09306 2.09588 2.09423 2.09708 2.10144 2.08466 2.10798 2.09556 2.07963 2.10076 2.08689 2.09553 2.09645 2.08721 2.09952 2.09266 2.09457 2.09595 3.13996 3.13393 -0.70272 -3.02038 1.47928 -0.62627 1.68854 -2.84318 -1.00026 3.07427 1.24479 -1.31214 0.85486 2.86910 -1.32780 0.83694 2.85279 2.99708 3.13647 -0.01135 -3.02722 -0.94767 1.17400 1.13035 -3.07329 -0.95162 -1.01592 1.06363 -3.09789 -0.96924 1.15400 -3.04960 -3.09225 -0.96901 1.11057 1.04208 -3.11787 -1.03828 0.00391 -3.13157 -3.13808 0.00963 -0.00387 3.13946 3.13812 -0.00173 0.12785 -3.00757 -3.01414 0.13362 -0.00146 -3.13874 3.13403 -0.00326 0.00138 -3.14070 3.14125 -0.00083 -0.00106 -3.13935 3.13620 -0.00208 0.00110 3.13938 -3.14001 -0.00173 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00000 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-0.00000 -0.00001 -0.00000 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00006 -0.00001 -0.00006 0.00001 -0.00000 -0.00000 0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00008 -0.00005 0.00011 0.00014 0.00015 0.00004 0.00004 -0.00003 0.00013 0.00012 0.00014 -0.00011 -0.00011 -0.00009 0.00024 0.00023 0.00023 -0.00042 0.00001 -0.00005 -0.00011 -0.00011 -0.00013 -0.00012 -0.00012 -0.00014 -0.00013 -0.00012 -0.00014 0.00000 0.00002 0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00006 0.00004 0.00007 -0.00003 -0.00001 -0.00004 -0.00002 0.00073 0.00079 0.00074 0.00080 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00000 3.66607 3.01324 3.00950 3.13861 2.78554 2.78408 2.64915 2.43500 2.18163 2.85976 2.06281 2.05699 2.85750 2.06251 2.05701 2.65565 2.64920 2.78379 2.06679 2.06392 2.06345 2.06402 2.06476 2.06670 2.62340 2.04518 2.63215 2.04792 2.72662 2.64233 2.04782 2.63259 2.04748 2.04818 2.06242 2.06728 2.02491 1.79936 1.70414 1.74536 2.16416 2.16489 2.00387 1.93613 1.95263 1.88700 1.80122 1.95990 1.95251 1.90286 1.94710 1.88768 1.80303 1.96065 1.95451 1.90326 2.08637 2.10334 2.09347 1.89347 1.93550 1.94868 1.89491 1.89044 1.89958 1.93482 1.94650 1.89714 1.90239 1.89402 1.88766 2.09306 2.09589 2.09422 2.09707 2.10145 2.08466 2.10797 2.09560 2.07960 2.10076 2.08689 2.09553 2.09645 2.08721 2.09953 2.09266 2.09457 2.09595 3.14004 3.13388 -0.70261 -3.02025 1.47943 -0.62623 1.68858 -2.84321 -1.00013 3.07439 1.24493 -1.31225 0.85475 2.86900 -1.32756 0.83718 2.85302 2.99666 3.13647 -0.01140 -3.02733 -0.94778 1.17388 1.13022 -3.07341 -0.95176 -1.01605 1.06350 -3.09803 -0.96924 1.15402 -3.04959 -3.09225 -0.96899 1.11058 1.04207 -3.11786 -1.03828 0.00394 -3.13151 -3.13805 0.00970 -0.00390 3.13945 3.13808 -0.00175 0.12859 -3.00678 -3.01340 0.13442 -0.00147 -3.13873 3.13398 -0.00328 0.00139 -3.14069 3.14124 -0.00084 -0.00107 -3.13933 3.13617 -0.00210 0.00111 3.13937 -3.13999 -0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001583 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.866043e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 5 8 9 6 15 19 11 20 21 12 22 23 13 14 15 24 25 26 27 28 29 16 30 17 31 19 18 32 18 33 34 1.94 1.5945 1.5926 1.6609 1.474 1.4733 1.4018 1.2886 1.1545 1.5133 1.0916 1.0885 1.5121 1.0914 1.0885 1.4053 1.4019 1.4731 1.0937 1.0922 1.0919 1.0922 1.0926 1.0936 1.3882 1.0823 1.3929 1.0837 1.4429 1.3983 1.0837 1.3931 1.0835 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 1 3 3 4 2 2 2 5 3 3 3 11 11 20 4 4 4 12 12 22 13 13 14 8 8 8 24 24 25 9 9 9 27 27 28 10 10 16 10 10 17 6 6 10 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 5 4 5 5 8 9 6 15 11 20 21 20 21 21 12 22 23 22 23 23 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 31 31 10 19 19 18 32 32 18 33 33 17 34 34 118.1671 118.4478 116.0156 103.0962 97.6432 100.0011 123.9975 124.0392 114.8104 110.933 111.8787 108.1163 103.2019 112.2939 111.871 109.0255 111.5591 108.156 103.3074 112.3376 111.9852 109.0481 119.5396 120.513 119.9475 108.487 110.8965 111.6513 108.5703 108.3141 108.8386 110.8561 111.5258 108.6992 108.9988 108.5199 108.1551 119.9235 120.0851 119.9905 120.1537 120.4037 119.4425 120.7785 120.0667 119.1538 120.3645 119.5702 120.0648 120.1178 119.5884 120.2938 119.9005 120.01 120.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 7 19 15 3 -1 179.9065 -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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 5 5 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 14 14 15 15 13 13 15 15 13 13 14 14 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 6 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 8 8 9 9 9 6 6 6 11 20 21 12 22 23 15 10 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 6 19 6 19 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 -40.2627 -173.0552 84.7566 -35.8825 96.7463 -162.9022 -57.3107 176.1429 71.3212 -75.1801 48.9797 164.3871 -76.0773 47.9532 163.4528 171.7201 179.7063 -0.6504 -173.4467 -54.2973 67.2655 64.764 -176.0866 -54.5237 -58.2081 60.9413 -177.4959 -55.5334 66.1192 -174.7293 -177.173 -55.5204 63.6311 59.7067 -178.6407 -59.4893 0.2238 -179.4257 -179.799 0.5515 -0.2219 179.8779 179.8008 -0.0994 7.3253 -172.3211 -172.6976 7.656 -0.0834 -179.8365 179.5664 -0.1867 0.0789 -179.9486 179.9801 -0.0475 -0.0608 -179.8712 179.6911 -0.1193 0.0632 179.8734 -179.9091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0334123236 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.942175 0.000000 3.043269 1.598846 0.000000 3.047471 1.596518 2.499503 0.000000 3.063985 1.660522 2.452189 2.490056 0.000000 3.447167 2.576008 3.768247 3.006499 1.408509 0.000000 5.911171 4.802069 4.926281 5.580178 3.230510 3.443704 0.000000 3.503381 2.697000 1.469898 3.918490 3.264762 4.600437 5.031771 0.000000 3.498737 2.689654 3.409204 1.469674 3.910879 4.304694 7.046702 4.757328 0.000000 5.548179 4.975359 6.073847 5.274528 3.622849 2.406250 3.566937 6.729275 6.490001 0.000000 4.181071 3.344921 2.472568 4.668441 3.146412 4.400528 3.880485 1.515521 5.785543 6.149686 0.000000 4.182658 3.338680 3.368759 2.465160 4.715622 5.436870 7.729040 4.563082 1.514388 7.734237 5.828328 0.000000 5.549163 5.262939 6.599525 5.357214 4.247381 2.848876 4.912163 7.389510 6.339823 1.407239 7.036567 7.729043 0.000000 6.816728 6.193883 7.128420 6.541365 4.702966 3.668275 3.608016 7.653080 7.811750 1.404247 6.853605 9.005818 2.430225 0.000000 4.552856 3.715489 4.662551 4.196964 2.219471 1.293227 2.608870 5.293058 5.544920 1.472957 4.730546 6.636167 2.499504 2.491679 0.000000 6.803238 6.634166 7.988522 6.658208 5.632584 4.237569 5.965335 8.766092 7.547288 2.421104 8.366392 8.981458 1.389878 2.794193 3.771372 0.000000 7.871076 7.395574 8.433256 7.643299 5.986622 4.828683 4.956472 8.992938 8.818456 2.424187 8.218345 10.100343 2.798295 1.394094 3.770956 2.420091 0.000000 7.868414 7.587011 8.812890 7.696678 6.377642 5.058895 5.987997 9.489750 8.705928 2.798206 8.893063 10.092797 2.420044 2.417451 4.271153 1.399921 1.395333 0.000000 5.191492 4.154629 4.633104 4.839650 2.510269 2.374645 1.162788 4.985711 6.287973 2.517206 4.081428 7.145005 3.804894 2.880532 1.446105 4.937661 4.274140 5.130280 0.000000 3.022287 2.879786 2.091193 4.228452 3.726578 4.910982 5.692431 1.093525 4.872945 7.052093 2.178024 4.696316 7.580451 8.042855 5.690790 8.932708 9.331080 9.729941 5.544538 0.000000 4.417429 3.521608 2.023556 4.476607 4.150265 5.531162 5.739224 1.090755 5.158082 7.670550 2.170400 4.651010 8.358652 8.560179 6.212100 9.742528 9.919709 10.453215 5.812957 1.776373 0.000000 3.006438 2.863514 3.846809 2.091552 4.198664 4.421732 7.417410 5.037651 1.093404 6.551384 6.075798 2.177992 6.241662 7.928280 5.708939 7.399601 8.866348 8.638404 6.583522 4.924381 5.554452 0.000000 4.408710 3.515797 4.281581 2.025298 4.440273 4.614301 7.428990 5.696628 1.090754 6.571061 6.624658 2.171186 6.312643 7.868571 5.783134 7.421466 8.780985 8.587522 6.618060 5.900660 6.074327 1.776387 0.000000 4.935394 4.350165 3.400538 5.709774 4.209390 5.406791 4.509263 2.135173 6.752131 7.015485 1.094675 6.675870 7.942755 7.617262 5.645103 9.238954 8.966409 9.700358 4.880492 2.535440 2.471723 6.997944 7.634068 0.000000 4.864675 3.640417 2.689297 4.706926 3.123457 4.391562 3.359684 2.160511 5.927797 6.006458 1.093513 5.974033 7.010311 6.602433 4.573108 8.327871 7.993611 8.763949 3.728875 3.081927 2.536114 6.384808 6.643849 1.776848 0.000000 3.723430 3.141797 2.819864 4.593081 2.686980 3.725981 3.369562 2.172293 5.787213 5.320835 1.093130 6.091546 6.190558 6.029279 3.972746 7.487359 7.359730 8.003065 3.416028 2.507225 3.084345 5.945400 6.600480 1.773038 1.776762 0.000000 4.889668 3.661590 3.375963 2.691762 4.792149 5.618771 7.554374 4.602755 2.158388 7.864269 5.783613 1.093518 7.993695 9.052393 6.714169 9.259788 10.187724 10.283590 7.072940 4.967231 4.533234 3.081565 2.524595 6.635905 5.742643 6.173876 0.000000 3.723924 3.114397 2.894714 2.794679 4.644696 5.525098 7.624609 3.841678 2.169636 7.907737 5.232268 1.093756 7.985937 9.168010 6.717660 9.286040 10.319969 10.375872 7.117415 3.830776 3.888948 2.514520 3.084302 5.976368 5.528988 5.551942 1.778841 0.000000 4.915014 4.335346 4.429901 3.398507 5.744367 6.360919 8.798443 5.549774 2.136951 8.605002 6.869858 1.094579 8.474454 9.907523 7.587292 9.665930 10.942461 10.837334 8.177774 5.582859 5.578308 2.527947 2.487744 7.679600 7.048939 7.130488 1.776466 1.772684 0.000000 4.787140 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4.891856 10.135512 10.660002 9.908962 9.785165 9.554079 8.590254 8.030622 11.110366 11.280695 11.937673 4.967359 2.465493 4.304014 0.000000 8.842475 8.631199 9.884099 8.696763 7.454819 6.122595 7.003883 10.565758 9.646653 3.883719 9.965520 11.062429 3.401705 3.400971 5.356667 2.158090 2.154732 1.085515 6.188092 10.784845 11.534571 9.545593 9.476577 10.757515 9.840043 9.062433 11.268984 11.373917 11.767882 4.297128 4.292800 2.486918 2.486519 0.000000 C12H15N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0573,-.8057,1.9662;1.924,-.2137,.1235;2.9359,.9107,-.3809;1.9948,-1.3075,-1.0318;.5126,.5559,-.2941;-.6527,-.1907,-.0711;-1.4648,3.0319,-.9143;3.3349,2.0806,.422;2.8438,-2.5104,-.9776;-3.0508,-.0413,-.0847;2.2381,3.1213,.486;4.2948,-2.1789,-1.2446;-3.2146,-1.3388,.4298;-4.1805,.7105,-.4364;-1.7042,.531,-.2554;-4.4892,-1.8677,.5817;-5.4556,.172,-.2806;-5.6134,-1.1157,.227;-1.5723,1.9192,-.6262;3.6297,1.7282,1.4122;4.2157,2.4513,-.0994;2.6989,-2.9854,-.0057;2.4226,-3.1494,-1.7516;2.6309,4.0085,.9909;1.9133,3.4071,-.5168;1.3736,2.7615,1.0475;4.4058,-1.6606,-2.1996;4.7165,-1.5572,-.4513;4.8653,-3.111,-1.2868;-2.349,-1.9235,.7128;-4.0705,1.7132,-.8325;-4.609,-2.8677,.9815;-6.3224,.7609,-.5561;-6.6059,-1.5335,.3499; 0.5312799 0.1704436 0.1456804 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= 536 536 536 536 536 MxSgAt= 34 MxSgA2= 34. 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= 524 RedAO= T EigKep= 1.58D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 7.64D-07 NBFU= 523 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= 536 536 536 536 536 MxSgAt= 34 MxSgA2= 34. 1 -4.14711134e-01 -1.04906789e+00 -2.87696765e-01 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 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000023337 -0.000235865 -0.001738746 -0.000400309 -0.000572768 -0.002401643 0.001734205 0.001271509 0.001828394 -0.000309400 -0.001704338 0.002259651 0.001521326 0.003143467 0.001929026 0.002237740 -0.006257308 -0.002338070 0.004424360 0.016697311 0.006875659 -0.002027554 -0.002598949 0.000387871 -0.000874200 0.003221970 -0.000501964 0.000951345 0.000113185 0.000009878 0.000144246 -0.000335034 -0.000108172 -0.000322914 0.000101319 -0.000203294 0.000515674 -0.000588963 -0.000243751 -0.000409445 0.000961492 0.000407752 -0.002676475 0.001771308 0.000572682 -0.000468932 -0.000362067 -0.000220080 -0.000005220 0.000464594 0.000232002 -0.000418285 -0.000450188 -0.000229563 -0.003950739 -0.014398269 -0.005984179 0.000314981 0.000036052 -0.001129953 0.001242988 0.000325975 0.000496690 0.000004188 -0.000504836 -0.001092184 -0.000558127 -0.001105762 0.000648452 0.000139784 0.000706292 -0.000156556 -0.000390527 -0.000047197 0.000814887 -0.000861853 -0.000105025 -0.000345830 0.000000601 0.000378847 0.000696981 0.000346302 0.000721473 -0.000368830 0.000484762 -0.000544611 -0.000008542 0.001128740 -0.000530234 -0.000243731 0.000537755 0.000941750 0.000470185 -0.000208660 -0.001000680 -0.000500631 -0.000763581 0.000772372 0.000357137 -0.001106112 -0.000286822 -0.000171525 0.016697311 0.002712397 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1541.33993431789 -1541.33994174484 -0.000007426956 -1541.33994173285 0.000000011995 -1541.33994181120 -0.000000078351 -1541.33994181454 -0.000000003346 -1541.33994181578 -0.000000001233 -1541.33994181591 -0.000000000134 -1541.33994181568 0.000000000235 -1541.33994181585 -0.000000000176 -1541.33994182 9 1.536956998239e+03 -7.038115498246e+03 2.255688999850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 28311552000 LenX= 28310945470 LenY= 28310650078 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) PT41669.700S 2024-02-14T11:06:42.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.121444 -0.055449 -0.048207 -0.126661 0.404321 -0.457444 -0.241558 -0.232498 -0.184642 1.421042 -0.458294 -0.532461 0.388933 -0.945819 0.757635 -0.612067 -0.581283 -0.123737 -0.977063 0.206240 0.198037 0.202250 0.196157 0.172654 0.169022 0.176658 0.167960 0.177561 0.172227 0.178572 0.184688 0.174900 0.174750 0.175022 -0.00000 -88.82195 -77.21731 -19.20833 -19.17026 -19.16938 -14.41080 -14.34803 -10.27980 -10.24543 -10.23495 -10.23426 -10.21277 -10.19293 -10.19043 -10.18729 -10.18515 -10.18491 -10.16154 -10.16046 -7.90993 -6.69767 -5.87439 -5.86655 -5.86642 -4.86016 -4.85941 -4.85797 -1.14203 -1.08367 -1.05090 -0.95052 -0.92206 -0.87109 -0.79187 -0.77442 -0.76355 -0.76292 -0.73986 -0.70278 -0.66777 -0.63903 -0.63544 -0.61238 -0.59272 -0.55206 -0.54498 -0.52865 -0.50927 -0.49538 -0.48750 -0.48030 -0.46717 -0.46187 -0.44689 -0.44204 -0.44075 -0.43533 -0.43211 -0.40870 -0.40430 -0.40327 -0.38736 -0.38188 -0.38099 -0.37739 -0.37228 -0.36712 -0.35797 -0.34811 -0.34033 -0.33627 -0.32978 -0.32773 -0.32371 -0.27183 -0.26715 -0.26272 -0.25717 -0.09988 -0.02773 -0.01788 -0.00941 0.00047 0.00953 0.01673 0.01995 0.02284 0.02435 0.02948 0.03026 0.03410 0.04190 0.04347 0.04651 0.05357 0.05485 0.05874 0.05991 0.06269 0.06842 0.07395 0.07512 0.07761 0.08214 0.08372 0.08490 0.08709 0.09104 0.09224 0.09782 0.10100 0.10436 0.10629 0.11191 0.11720 0.11834 0.12735 0.12941 0.13787 0.13956 0.14117 0.14391 0.14667 0.15017 0.15340 0.15522 0.15946 0.16356 0.16523 0.16931 0.17436 0.17638 0.18023 0.18638 0.18851 0.18977 0.19551 0.19749 0.20263 0.20359 0.20658 0.20966 0.21352 0.21544 0.22175 0.22783 0.22934 0.23058 0.23495 0.23900 0.24174 0.24519 0.24942 0.25252 0.25421 0.25533 0.26148 0.26337 0.26764 0.26822 0.27265 0.27623 0.27990 0.28247 0.28829 0.28947 0.29263 0.29770 0.29900 0.30449 0.30636 0.31210 0.31586 0.31882 0.32419 0.33040 0.33868 0.34247 0.34532 0.34804 0.35324 0.35544 0.35953 0.36908 0.37575 0.38351 0.39222 0.39518 0.39942 0.41258 0.42203 0.43227 0.43544 0.44909 0.45160 0.46188 0.46914 0.47768 0.49035 0.51743 0.51872 0.52642 0.53061 0.53140 0.53688 0.53991 0.54741 0.55314 0.55965 0.56306 0.57357 0.57588 0.57743 0.58235 0.59196 0.59882 0.60566 0.62103 0.62731 0.63415 0.63705 0.64522 0.64674 0.65562 0.66895 0.67473 0.68051 0.68474 0.69059 0.69658 0.69718 0.70488 0.70821 0.70925 0.71512 0.72042 0.72253 0.72734 0.74494 0.74545 0.74689 0.75177 0.76031 0.77384 0.78863 0.79571 0.82487 0.82841 0.83263 0.83708 0.84359 0.85944 0.86212 0.86543 0.87054 0.87566 0.88767 0.89508 0.90044 0.90884 0.92629 0.92692 0.93055 0.94045 0.94278 0.95250 0.96758 0.97425 0.98143 0.98806 0.99428 1.00976 1.01039 1.02239 1.02899 1.03298 1.04051 1.05238 1.07006 1.07550 1.08025 1.08909 1.09337 1.10906 1.12368 1.12829 1.13460 1.15033 1.16676 1.18107 1.20640 1.21417 1.22703 1.23251 1.24946 1.25575 1.26783 1.28649 1.30043 1.31198 1.31869 1.36242 1.38816 1.41273 1.43003 1.44632 1.45848 1.47381 1.48428 1.48663 1.48752 1.50764 1.51285 1.51881 1.52535 1.53704 1.54339 1.56110 1.56352 1.56563 1.57754 1.58099 1.58978 1.59377 1.60419 1.61403 1.63123 1.64188 1.64492 1.64822 1.65469 1.66219 1.66573 1.66815 1.67841 1.69026 1.70397 1.71566 1.72603 1.74541 1.74784 1.75523 1.77044 1.77647 1.78875 1.80183 1.80568 1.80801 1.82390 1.83694 1.84438 1.85571 1.86890 1.89005 1.91298 1.91423 1.91965 1.92134 1.93602 1.94805 1.95928 1.96859 1.97209 1.97830 1.98661 1.99553 2.00402 2.02760 2.04771 2.05814 2.06522 2.07524 2.08430 2.08933 2.11374 2.12657 2.14663 2.17997 2.19099 2.19395 2.27201 2.28252 2.28469 2.29416 2.32721 2.32858 2.33284 2.36499 2.39525 2.41070 2.41500 2.43165 2.44978 2.46102 2.46813 2.49116 2.49177 2.50111 2.51169 2.57346 2.58423 2.59136 2.59427 2.60888 2.62547 2.62787 2.63663 2.63939 2.64921 2.65519 2.65711 2.66524 2.70043 2.70377 2.71174 2.71595 2.72459 2.75488 2.75875 2.76451 2.78344 2.79324 2.79534 2.80016 2.80743 2.81833 2.82768 2.83650 2.84297 2.85540 2.86000 2.87173 2.88309 2.88703 2.90173 2.91016 2.91986 2.92613 2.96189 2.99418 3.00205 3.01979 3.02665 3.04426 3.07537 3.08512 3.09196 3.12245 3.14496 3.15715 3.20990 3.24897 3.26570 3.27313 3.30133 3.34324 3.37046 3.38758 3.44158 3.48076 3.52656 3.55311 3.63119 3.66075 3.77304 3.80661 3.81177 3.81528 3.81763 3.83914 3.84703 3.88694 3.95426 3.96594 3.97906 3.99433 4.02855 4.05423 4.13111 4.15904 4.21952 4.22785 4.27103 4.38498 4.59331 4.73668 4.83626 5.03015 5.05719 5.06763 5.08965 5.10422 5.18336 5.42628 5.48587 5.65700 7.25105 7.97335 13.98251 13.99038 14.03609 17.37189 17.37917 17.48735 23.61180 23.83769 23.84686 23.85191 23.93791 23.94653 23.97583 23.97820 24.05036 24.09421 24.18337 24.39628 35.55186 35.86846 49.88458 49.88789 49.91395 163.37749 189.17250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.131719 -0.065749 -0.052213 -0.123257 0.388531 -0.445008 -0.251423 -0.212604 -0.180589 1.332020 -0.466162 -0.522828 0.336514 -0.867341 0.752545 -0.596636 -0.586362 -0.115403 -0.915257 0.205788 0.198197 0.202289 0.195336 0.173093 0.169170 0.176808 0.167782 0.179175 0.171745 0.178027 0.183283 0.174024 0.174035 0.174190 -0.00000 -3.83885717e-01 -1.06571812e+00 -2.70401267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9757 -2.7088 -0.6873 2.9601 -86.6521 -121.3215 -135.5420 7.0445 -4.8710 7.9100 27.8531 -6.8163 -21.0368 7.0445 -4.8710 7.9100 -69.5274 -66.8349 -18.9915 59.8445 -19.5224 -15.8191 15.4504 -2.9070 9.8038 31.6371 -6132.4572 -2154.2670 -753.5393 109.8302 -46.0459 107.0064 96.5976 -41.5052 26.8618 -1333.2141 -1436.1105 -479.3149 3.5927 -72.5809 -0.6648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1541.3399418 5.847E-9 6.71E-6 21.6895075,-4.2660132,-17.4234944,1.2378047,2.592848,-4.5092765 C01 [X(C12H15N2O3P1S1)] 0.517038 1.0371001 -0.1154786 0.000000244 0.000002213 -0.000022289 0.000016894 -0.000003226 0.000017607 0.000001520 -0.000003971 -0.000000948 -0.000000634 -0.000005160 0.000006822 -0.000035513 0.000011375 0.000001419 0.000022198 -0.000000131 0.000001878 -0.000001485 -0.000015486 -0.000001760 0.000000228 -0.000000116 0.000007085 -0.000003540 -0.000000734 -0.000002678 0.000011900 0.000003539 -0.000002027 0.000001452 -0.000001080 0.000006108 -0.000000482 -0.000006297 0.000001223 -0.000004772 -0.000001382 -0.000006289 -0.000008578 0.000002106 -0.000001551 -0.000009201 0.000005121 0.000003207 0.000000608 0.000004747 -0.000004406 0.000004679 0.000002257 -0.000003536 0.000002486 0.000002093 -0.000005964 0.000002588 0.000007900 0.000002848 0.000000831 -0.000001785 0.000006615 0.000000230 -0.000001837 0.000004508 -0.000000576 -0.000000320 0.000000493 -0.000002311 -0.000003778 -0.000004811 0.000002802 -0.000002630 0.000008550 0.000000452 -0.000003179 0.000004624 0.000002145 0.000000580 0.000003594 -0.000003496 -0.000003094 0.000000197 -0.000001798 -0.000001302 0.000001572 -0.000002514 -0.000000333 -0.000000612 0.000000070 0.000004926 -0.000002565 0.000001288 -0.000001470 -0.000002152 0.000000350 0.000005437 -0.000005929 0.000000410 0.000000404 -0.000004625 0.000001523 0.000004610 -0.000006211 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9568,.8022,2.2076;-1.9247,.4944,.2924;-3.0813,-.3985,-.346;-1.8655,1.7558,-.6778;-.6316,-.374,-.2843;.6242,.1734,.0131;.9964,-2.9541,-1.3419;-3.6206,-1.6192,.2799;-2.5486,3.0337,-.4117;2.9816,-.2768,-.1011;-2.6691,-2.7885,.1473;-4.0336,2.9362,-.6794;3.3204,.8922,.6014;3.9987,-1.1022,-.6007;1.5696,-.6387,-.3141;4.6551,1.2237,.7915;5.3351,-.7621,-.4053;5.6666,.3993,.289;1.2523,-1.9232,-.8896;-3.8546,-1.3917,1.3215;-4.5486,-1.788,-.2635;-2.3309,3.328,.6165;-2.0567,3.7272,-1.0914;-3.1686,-3.6863,.5222;-2.3967,-2.9526,-.8975;-1.7581,-2.6345,.7292;-4.2233,2.5925,-1.6986;-4.5237,2.2568,.0221;-4.4775,3.9285,-.5591;2.5425,1.531,.999;3.7533,-2.008,-1.1427;4.9099,2.1251,1.3363;6.1138,-1.4062,-.7961;6.7067,.6625,.4425; Gaussian 16 GINC-GARGANTA APULGAR Optimization Phoxim CONF54 water EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9568,.8022,2.2076;-1.9247,.4944,.2924;-3.0813,-.3985,-.346;-1.8655,1.7558,-.6778;-.6316,-.374,-.2843;.6242,.1734,.0131;.9964,-2.9541,-1.3419;-3.6206,-1.6192,.2798;-2.5486,3.0337,-.4117;2.9816,-.2768,-.1011;-2.6691,-2.7885,.1473;-4.0336,2.9362,-.6794;3.3204,.8922,.6014;3.9987,-1.1022,-.6007;1.5696,-.6387,-.3141;4.6551,1.2237,.7915;5.3351,-.7621,-.4053;5.6666,.3993,.289;1.2523,-1.9232,-.8896;-3.8546,-1.3917,1.3215;-4.5486,-1.788,-.2635;-2.3309,3.328,.6165;-2.0567,3.7272,-1.0914;-3.1686,-3.6863,.5222;-2.3967,-2.9526,-.8975;-1.7581,-2.6345,.7292;-4.2233,2.5925,-1.6986;-4.5237,2.2568,.0221;-4.4775,3.9285,-.5591;2.5425,1.531,.999;3.7533,-2.008,-1.1427;4.9099,2.1251,1.3363;6.1138,-1.4062,-.7961;6.7067,.6625,.4425; Optimization Phoxim CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/water/CONF54/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 5 8 9 6 15 19 11 20 21 12 22 23 13 14 15 24 25 26 27 28 29 16 30 17 31 19 18 32 18 33 34 1.94 1.5945 1.5926 1.6609 1.474 1.4733 1.4018 1.2886 1.1545 1.5133 1.0916 1.0885 1.5121 1.0914 1.0885 1.4053 1.4019 1.4731 1.0937 1.0922 1.0919 1.0922 1.0926 1.0936 1.3882 1.0823 1.3929 1.0837 1.4429 1.3983 1.0837 1.3931 1.0835 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 1 3 3 4 2 2 2 5 3 3 3 11 11 20 4 4 4 12 12 22 13 13 14 8 8 8 24 24 25 9 9 9 27 27 28 10 10 16 10 10 17 6 6 10 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 5 4 5 5 8 9 6 15 11 20 21 20 21 21 12 22 23 22 23 23 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 31 31 10 19 19 18 32 32 18 33 33 17 34 34 118.1671 118.4478 116.0156 103.0962 97.6432 100.0011 123.9975 124.0392 114.8104 110.933 111.8787 108.1163 103.2019 112.2939 111.871 109.0255 111.5591 108.156 103.3074 112.3376 111.9852 109.0481 119.5396 120.513 119.9475 108.487 110.8965 111.6513 108.5703 108.3141 108.8386 110.8561 111.5258 108.6992 108.9988 108.5199 108.1551 119.9235 120.0851 119.9905 120.1537 120.4037 119.4425 120.7785 120.0667 119.1538 120.3645 119.5702 120.0648 120.1178 119.5884 120.2938 119.9005 120.01 120.0892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 7 7 19 19 15 15 3 3 -1 -2 179.9065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.561 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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 5 5 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 14 14 15 15 13 13 15 15 13 13 14 14 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 6 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 8 8 9 9 9 6 6 6 11 20 21 12 22 23 15 10 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 6 19 6 19 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 -40.2627 -173.0552 84.7566 -35.8825 96.7463 -162.9022 -57.3107 176.1429 71.3212 -75.1801 48.9797 164.3871 -76.0773 47.9532 163.4528 171.7201 179.7063 -0.6504 -173.4467 -54.2973 67.2655 64.764 -176.0866 -54.5237 -58.2081 60.9413 -177.4959 -55.5334 66.1192 -174.7293 -177.173 -55.5204 63.6311 59.7067 -178.6407 -59.4893 0.2238 -179.4257 -179.799 0.5515 -0.2219 179.8779 179.8008 -0.0994 7.3253 -172.3211 -172.6976 7.656 -0.0834 -179.8365 179.5664 -0.1867 0.0789 -179.9486 179.9801 -0.0475 -0.0608 -179.8712 179.6911 -0.1193 0.0632 179.8734 -179.9091 -0.0988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00249 0.00303 0.00318 0.00464 0.00491 0.00698 0.00986 0.01607 0.01700 0.01795 0.02194 0.02322 0.02374 0.02510 0.02738 0.02835 0.02853 0.04226 0.04258 0.04357 0.04410 0.04431 0.04436 0.04509 0.05282 0.06035 0.06095 0.07246 0.08041 0.09278 0.09289 0.10085 0.10784 0.11457 0.11815 0.11902 0.12177 0.12210 0.12233 0.12487 0.12516 0.12697 0.12980 0.13163 0.13393 0.14629 0.15487 0.16454 0.16744 0.16874 0.17796 0.18216 0.19241 0.19380 0.19491 0.19851 0.20385 0.23340 0.24031 0.24256 0.25587 0.26684 0.27457 0.28039 0.29213 0.30856 0.31417 0.32398 0.33511 0.33572 0.33598 0.33606 0.33769 0.33856 0.33926 0.34345 0.34429 0.35081 0.35126 0.35258 0.35746 0.35840 0.35961 0.36038 0.36765 0.39204 0.41176 0.41540 0.42227 0.45798 0.46084 0.48268 0.50322 0.71229 1.20579 Angle between quadratic step and forces= 82.37 degrees. 1 2 0.00084485 0.00000035 0.00000021 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.66615 3.01321 3.00949 3.13865 2.78554 2.78408 2.64908 2.43502 2.18163 2.85976 2.06281 2.05699 2.85749 2.06250 2.05701 2.65566 2.64921 2.78377 2.06678 2.06392 2.06345 2.06402 2.06476 2.06670 2.62340 2.04517 2.63214 2.04792 2.72661 2.64233 2.04782 2.63258 2.04748 2.04818 2.06241 2.06730 2.02485 1.79937 1.70419 1.74535 2.16416 2.16489 2.00382 1.93615 1.95265 1.88699 1.80121 1.95990 1.95252 1.90285 1.94707 1.88768 1.80305 1.96066 1.95451 1.90325 2.08636 2.10335 2.09348 1.89345 1.93551 1.94868 1.89491 1.89044 1.89959 1.93480 1.94649 1.89716 1.90239 1.89403 1.88766 2.09306 2.09588 2.09423 2.09708 2.10144 2.08466 2.10798 2.09556 2.07963 2.10076 2.08689 2.09553 2.09645 2.08721 2.09952 2.09266 2.09457 2.09595 3.13996 3.13393 -0.70272 -3.02038 1.47928 -0.62627 1.68854 -2.84318 -1.00026 3.07427 1.24479 -1.31214 0.85486 2.86910 -1.32780 0.83694 2.85279 2.99708 3.13647 -0.01135 -3.02722 -0.94767 1.17400 1.13035 -3.07329 -0.95162 -1.01592 1.06363 -3.09789 -0.96924 1.15400 -3.04960 -3.09225 -0.96901 1.11057 1.04208 -3.11787 -1.03828 0.00391 -3.13157 -3.13808 0.00963 -0.00387 3.13946 3.13812 -0.00173 0.12785 -3.00757 -3.01414 0.13362 -0.00146 -3.13874 3.13403 -0.00326 0.00138 -3.14070 3.14125 -0.00083 -0.00106 -3.13935 3.13620 -0.00208 0.00110 3.13938 -3.14001 -0.00173 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00003 -0.00001 -0.00011 -0.00000 -0.00000 0.00009 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00006 0.00007 -0.00003 -0.00004 0.00003 0.00002 -0.00001 0.00010 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00006 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00006 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00007 0.00003 0.00012 0.00010 0.00013 0.00009 0.00005 0.00023 0.00019 0.00022 -0.00021 -0.00021 -0.00020 0.00057 0.00059 0.00059 -0.00032 0.00004 0.00003 -0.00021 -0.00019 -0.00020 -0.00022 -0.00021 -0.00022 -0.00022 -0.00020 -0.00021 0.00001 0.00005 0.00004 -0.00000 0.00004 0.00003 -0.00001 0.00004 0.00002 0.00005 0.00009 0.00006 0.00011 -0.00004 -0.00001 -0.00006 -0.00002 0.00117 0.00119 0.00118 0.00120 -0.00002 0.00002 -0.00007 -0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00005 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00009 0.00003 -0.00001 -0.00011 -0.00000 -0.00000 0.00009 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00006 0.00007 -0.00003 -0.00004 0.00003 0.00002 -0.00001 0.00010 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00006 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00006 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00007 0.00003 0.00012 0.00010 0.00013 0.00009 0.00005 0.00023 0.00019 0.00022 -0.00021 -0.00021 -0.00020 0.00057 0.00059 0.00059 -0.00032 0.00004 0.00003 -0.00021 -0.00019 -0.00020 -0.00022 -0.00021 -0.00022 -0.00022 -0.00020 -0.00021 0.00001 0.00005 0.00004 -0.00000 0.00004 0.00003 -0.00001 0.00004 0.00002 0.00005 0.00009 0.00006 0.00011 -0.00004 -0.00001 -0.00006 -0.00002 0.00117 0.00119 0.00118 0.00120 -0.00002 0.00002 -0.00007 -0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00005 -0.00002 0.00001 -0.00002 0.00002 -0.00001 3.66606 3.01324 3.00949 3.13855 2.78554 2.78408 2.64918 2.43501 2.18164 2.85976 2.06281 2.05699 2.85750 2.06251 2.05701 2.65565 2.64920 2.78380 2.06679 2.06393 2.06345 2.06403 2.06475 2.06671 2.62341 2.04518 2.63216 2.04793 2.72662 2.64233 2.04782 2.63259 2.04748 2.04818 2.06243 2.06724 2.02493 1.79934 1.70416 1.74538 2.16418 2.16488 2.00392 1.93613 1.95264 1.88701 1.80121 1.95989 1.95252 1.90285 1.94713 1.88766 1.80302 1.96065 1.95449 1.90327 2.08638 2.10333 2.09347 1.89347 1.93551 1.94867 1.89491 1.89043 1.89959 1.93481 1.94654 1.89713 1.90239 1.89401 1.88765 2.09305 2.09589 2.09422 2.09707 2.10146 2.08466 2.10797 2.09562 2.07958 2.10075 2.08689 2.09553 2.09645 2.08720 2.09953 2.09266 2.09456 2.09596 3.14006 3.13386 -0.70269 -3.02027 1.47939 -0.62614 1.68863 -2.84313 -1.00003 3.07446 1.24501 -1.31235 0.85465 2.86890 -1.32722 0.83753 2.85338 2.99676 3.13651 -0.01133 -3.02742 -0.94786 1.17380 1.13012 -3.07350 -0.95184 -1.01614 1.06342 -3.09810 -0.96923 1.15405 -3.04956 -3.09226 -0.96897 1.11060 1.04207 -3.11783 -1.03826 0.00395 -3.13148 -3.13803 0.00973 -0.00392 3.13945 3.13806 -0.00176 0.12902 -3.00638 -3.01296 0.13482 -0.00147 -3.13872 3.13396 -0.00329 0.00140 -3.14069 3.14123 -0.00085 -0.00107 -3.13933 3.13615 -0.00210 0.00111 3.13936 -3.13999 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.003360 0.000845 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.066332e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 543 A 524 A 524 832 543 78 78 1704.1492856487 34 34 34 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 -0.0330718595 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.940044 0.000000 3.037560 1.594524 0.000000 3.040319 1.592556 2.495900 0.000000 3.057617 1.660904 2.450630 2.492703 0.000000 3.445714 2.584133 3.766559 3.029823 1.401835 0.000000 5.952281 4.805703 4.914295 5.551043 3.228855 3.428668 0.000000 3.513944 2.709944 1.474045 3.922887 3.286844 4.615596 5.072333 0.000000 3.491487 2.708035 3.473919 1.473272 3.912005 4.292830 7.020371 4.824687 0.000000 5.557195 4.982070 6.069093 5.287574 3.619144 2.402728 3.556477 6.748115 6.452861 0.000000 4.200604 3.369320 2.474964 4.688042 3.188663 4.431376 3.959911 1.513319 5.850236 6.188776 0.000000 4.147481 3.369680 3.483981 2.468658 4.763140 5.459662 7.773993 4.673616 1.512121 7.737678 5.942850 0.000000 5.517039 5.269242 6.598935 5.410712 4.243375 2.851737 4.896084 7.388482 6.329136 1.405313 7.044767 7.739551 0.000000 6.854280 6.199383 7.119419 6.523983 4.697827 3.659365 3.604497 7.687419 7.746514 1.401900 6.918245 8.990713 2.425458 0.000000 4.568466 3.723112 4.657243 4.203063 2.217261 1.288557 2.597311 5.315372 5.518673 1.473107 4.775095 6.656548 2.499428 2.489425 0.000000 6.774988 6.638815 7.986039 6.705171 5.626585 4.237529 5.949017 8.765357 7.524405 2.418370 8.375926 8.977178 1.388241 2.789051 3.769692 0.000000 7.902354 7.400685 8.424518 7.633002 5.980560 4.821111 4.950460 9.022774 8.749939 2.422219 8.275265 10.076026 2.794486 1.392871 3.768649 2.416178 0.000000 7.871438 7.591819 8.807101 7.714027 6.371287 5.054941 5.976266 9.504050 8.655628 2.796115 8.925568 10.073101 2.417605 2.414153 4.269201 1.398260 1.393101 0.000000 5.226740 4.163495 4.626074 4.827060 2.513057 2.367528 1.154468 5.020527 6.264684 2.514515 4.147472 7.183248 3.798253 2.880940 1.442862 4.930253 4.272264 5.125300 0.000000 3.033125 2.888075 2.089267 4.226257 3.741926 4.921520 5.750334 1.091590 4.928912 7.071094 2.176015 4.771427 7.564134 8.090245 5.715273 8.918273 9.371745 9.743009 5.590334 0.000000 4.419604 3.521835 2.022511 4.464283 4.164482 5.539123 5.767943 1.088511 5.222177 7.682077 2.168470 4.770354 8.357856 8.581353 6.225451 9.741200 9.937867 10.461328 5.836167 1.775136 0.000000 3.008541 2.880954 3.921285 2.088983 4.171829 4.364430 7.373654 5.123713 1.091428 6.460079 6.143822 2.175366 6.153941 7.821262 5.640465 7.298125 8.748782 8.523141 6.533228 5.009476 5.645066 0.000000 4.410083 3.519003 4.315828 2.023284 4.416087 4.586494 7.349984 5.736751 1.088525 6.511287 6.660571 2.168824 6.309969 7.760850 5.728404 7.406758 8.675405 8.522224 6.551058 5.937816 6.108367 1.775265 0.000000 4.945313 4.367893 3.401672 5.723258 4.249543 5.435337 4.621497 2.129774 6.812918 7.059673 1.093695 6.786012 7.942163 7.701207 5.695509 9.240748 9.040250 9.736938 4.964538 2.524830 2.474929 7.064867 7.668119 0.000000 4.892190 3.676957 2.701170 4.743375 3.184457 4.441523 3.422034 2.159178 6.007902 6.059726 1.092180 6.115946 7.050886 6.664263 4.628848 8.367867 8.051212 8.812448 3.791435 3.079913 2.527618 6.460867 6.691180 1.774784 0.000000 3.746434 3.163559 2.811887 4.611532 2.721373 3.751340 3.461011 2.168365 5.835673 5.358414 1.091932 6.180187 6.184287 6.103800 4.018125 7.484498 7.423404 8.032622 3.491263 2.508105 3.080441 5.991028 6.623759 1.771724 1.776332 0.000000 4.858035 3.694604 3.475587 2.702105 4.868360 5.681560 7.624720 4.692154 2.157659 7.918070 5.897297 1.092235 8.067767 9.080582 6.776077 9.321987 10.212217 10.323267 7.143401 5.013108 4.621062 3.079299 2.519991 6.743002 5.892880 6.268413 0.000000 3.671624 3.151832 3.044037 2.794098 4.707774 5.553473 7.712582 3.988143 2.166280 7.922346 5.376772 1.092622 7.982967 9.181551 6.754615 9.268690 10.319512 10.361578 7.187846 3.930346 4.054922 2.511832 3.080275 6.116099 5.701481 5.663281 1.778713 0.000000 4.876682 4.362940 4.551616 3.399586 5.777356 6.360433 8.828649 5.675839 2.131420 8.575113 6.991918 1.093650 8.448278 9.856719 7.581981 9.619967 10.877161 10.773863 8.196447 5.677084 5.724560 2.520034 2.486821 7.801772 7.196734 7.219925 1.774228 1.770469 0.000000 4.715498 4.639966 6.095807 4.721461 3.917953 2.548455 5.290153 6.958833 5.492474 2.161251 6.822320 6.930860 1.082258 3.407805 2.716244 2.144877 3.876722 3.397724 4.142758 7.040519 7.930530 5.208214 5.508633 7.750161 6.935025 5.993226 7.360671 7.170196 7.579955 0.000000 7.192138 6.368684 7.066600 6.778848 4.757502 3.985673 2.921499 7.519925 8.103527 2.162755 6.596979 9.235578 3.411831 1.083711 2.707394 3.872729 2.144406 3.392013 2.515156 8.020687 8.351185 8.281629 8.163961 7.314452 6.226899 5.854168 9.224934 9.383649 10.165038 4.310126 0.000000 7.047062 7.103517 8.547372 7.078007 6.291218 4.891490 6.948815 9.375821 7.714261 3.399017 9.110331 9.203650 2.141570 3.872703 4.638906 1.083659 3.398483 2.155842 5.892438 9.443735 10.360249 7.375220 7.549375 9.984900 9.173805 8.214847 9.635549 9.525565 9.745127 2.463997 4.956378 0.000000 8.890115 8.331476 9.261095 8.583747 6.843053 5.769356 5.374166 9.796027 9.741541 3.401338 8.940917 11.038126 3.877959 2.145772 4.633663 3.400663 1.083477 2.153470 4.889770 10.190823 10.682502 9.783718 9.653746 9.648848 8.650418 8.111807 11.120216 11.280172 11.861285 4.960193 2.460553 4.297279 0.000000 8.842617 8.634305 9.876877 8.713922 7.446678 6.117210 6.990834 10.577667 9.592333 3.879963 9.995127 11.035540 3.397754 3.396493 5.353051 2.155418 2.151613 1.083850 6.181484 10.795061 11.540605 9.424083 9.409655 10.790804 9.886179 9.088721 11.303717 11.350760 11.694272 4.290046 4.285731 2.483241 2.483031 0.000000 C12H15N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0573,-.8057,1.9662;1.924,-.2137,.1235;2.9359,.9107,-.3809;1.9948,-1.3075,-1.0318;.5126,.5559,-.2941;-.6527,-.1907,-.0711;-1.4648,3.0319,-.9143;3.3349,2.0806,.422;2.8438,-2.5104,-.9776;-3.0508,-.0413,-.0847;2.2381,3.1213,.486;4.2948,-2.1789,-1.2446;-3.2146,-1.3388,.4298;-4.1805,.7105,-.4364;-1.7042,.531,-.2554;-4.4892,-1.8677,.5817;-5.4556,.172,-.2806;-5.6134,-1.1157,.227;-1.5723,1.9192,-.6262;3.6297,1.7282,1.4122;4.2157,2.4513,-.0994;2.6989,-2.9854,-.0057;2.4226,-3.1494,-1.7516;2.6309,4.0085,.9909;1.9133,3.4071,-.5168;1.3736,2.7615,1.0475;4.4058,-1.6606,-2.1996;4.7165,-1.5572,-.4513;4.8653,-3.111,-1.2868;-2.349,-1.9235,.7128;-4.0705,1.7132,-.8325;-4.609,-2.8677,.9815;-6.3224,.7609,-.5561;-6.6059,-1.5335,.3499; 0.5312799 0.1704436 0.1456804 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= 524 RedAO= T EigKep= 1.58D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 7.64D-07 NBFU= 523 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= 536 536 536 536 536 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.33994181601 -1541.33994182 1 1.536956996960e+03 -7.038115500817e+03 2.255689003700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 28311552000 LenX= 28310945470 LenY= 28310650078 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10525 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 28311552000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.47D-14 1.00D-09 XBig12= 3.09D+02 9.71D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.47D-14 1.00D-09 XBig12= 6.60D+01 1.64D+00. 102 vectors produced by pass 2 Test12= 3.47D-14 1.00D-09 XBig12= 1.82D+00 1.10D-01. 102 vectors produced by pass 3 Test12= 3.47D-14 1.00D-09 XBig12= 1.08D-02 1.17D-02. 102 vectors produced by pass 4 Test12= 3.47D-14 1.00D-09 XBig12= 3.17D-05 4.29D-04. 93 vectors produced by pass 5 Test12= 3.47D-14 1.00D-09 XBig12= 5.00D-08 2.08D-05. 40 vectors produced by pass 6 Test12= 3.47D-14 1.00D-09 XBig12= 8.43D-11 7.66D-07. 3 vectors produced by pass 7 Test12= 3.47D-14 1.00D-09 XBig12= 1.22D-13 3.24D-08. 1 vectors produced by pass 8 Test12= 3.47D-14 1.00D-09 XBig12= 1.94D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 647 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.020 5.761 307.695 3.807 -33.341 233.542 371.062 0.527 330.054 4.977 -45.282 257.988 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21365.100S 2024-02-14T11:24:49.000 -88.82195 -77.21731 -19.20833 -19.17026 -19.16938 -14.41080 -14.34803 -10.27980 -10.24543 -10.23495 -10.23426 -10.21277 -10.19293 -10.19043 -10.18729 -10.18515 -10.18491 -10.16154 -10.16046 -7.90993 -6.69767 -5.87439 -5.86655 -5.86642 -4.86016 -4.85941 -4.85797 -1.14203 -1.08367 -1.05090 -0.95052 -0.92206 -0.87109 -0.79187 -0.77442 -0.76355 -0.76292 -0.73986 -0.70278 -0.66777 -0.63903 -0.63544 -0.61238 -0.59272 -0.55206 -0.54498 -0.52865 -0.50927 -0.49538 -0.48750 -0.48030 -0.46717 -0.46187 -0.44689 -0.44204 -0.44075 -0.43533 -0.43211 -0.40870 -0.40430 -0.40327 -0.38736 -0.38188 -0.38099 -0.37739 -0.37228 -0.36712 -0.35797 -0.34811 -0.34033 -0.33627 -0.32978 -0.32773 -0.32371 -0.27183 -0.26715 -0.26272 -0.25717 -0.09988 -0.02773 -0.01788 -0.00941 0.00047 0.00953 0.01673 0.01995 0.02284 0.02435 0.02948 0.03026 0.03410 0.04190 0.04347 0.04651 0.05357 0.05485 0.05874 0.05991 0.06269 0.06842 0.07395 0.07512 0.07761 0.08214 0.08372 0.08490 0.08709 0.09104 0.09224 0.09782 0.10100 0.10436 0.10629 0.11191 0.11720 0.11834 0.12735 0.12941 0.13787 0.13956 0.14117 0.14391 0.14667 0.15017 0.15340 0.15522 0.15946 0.16356 0.16523 0.16931 0.17436 0.17638 0.18023 0.18638 0.18851 0.18977 0.19551 0.19749 0.20263 0.20359 0.20658 0.20966 0.21352 0.21544 0.22175 0.22783 0.22934 0.23058 0.23495 0.23900 0.24174 0.24519 0.24942 0.25252 0.25421 0.25533 0.26148 0.26337 0.26764 0.26822 0.27265 0.27623 0.27990 0.28247 0.28829 0.28947 0.29263 0.29770 0.29900 0.30449 0.30636 0.31210 0.31586 0.31882 0.32419 0.33040 0.33868 0.34247 0.34532 0.34804 0.35324 0.35544 0.35953 0.36908 0.37575 0.38351 0.39222 0.39518 0.39942 0.41258 0.42203 0.43227 0.43544 0.44909 0.45160 0.46188 0.46914 0.47768 0.49035 0.51743 0.51872 0.52642 0.53061 0.53140 0.53688 0.53991 0.54741 0.55314 0.55965 0.56306 0.57357 0.57588 0.57743 0.58235 0.59196 0.59882 0.60566 0.62103 0.62731 0.63415 0.63705 0.64522 0.64674 0.65562 0.66895 0.67473 0.68051 0.68474 0.69059 0.69658 0.69718 0.70488 0.70821 0.70925 0.71512 0.72042 0.72253 0.72734 0.74494 0.74545 0.74689 0.75177 0.76031 0.77384 0.78863 0.79571 0.82487 0.82841 0.83263 0.83708 0.84359 0.85944 0.86212 0.86543 0.87054 0.87566 0.88767 0.89508 0.90044 0.90884 0.92629 0.92692 0.93055 0.94045 0.94278 0.95250 0.96758 0.97425 0.98143 0.98806 0.99428 1.00976 1.01039 1.02239 1.02899 1.03298 1.04051 1.05238 1.07006 1.07550 1.08025 1.08909 1.09337 1.10906 1.12368 1.12829 1.13460 1.15033 1.16676 1.18107 1.20640 1.21417 1.22703 1.23251 1.24946 1.25575 1.26783 1.28649 1.30043 1.31198 1.31869 1.36242 1.38816 1.41273 1.43003 1.44632 1.45848 1.47381 1.48428 1.48663 1.48752 1.50764 1.51285 1.51881 1.52535 1.53704 1.54339 1.56110 1.56352 1.56563 1.57754 1.58099 1.58978 1.59377 1.60419 1.61403 1.63123 1.64188 1.64492 1.64822 1.65469 1.66219 1.66573 1.66815 1.67841 1.69026 1.70397 1.71566 1.72603 1.74541 1.74784 1.75523 1.77044 1.77647 1.78875 1.80183 1.80568 1.80801 1.82390 1.83694 1.84438 1.85571 1.86890 1.89005 1.91298 1.91423 1.91965 1.92134 1.93602 1.94805 1.95928 1.96859 1.97209 1.97830 1.98661 1.99553 2.00402 2.02760 2.04771 2.05814 2.06522 2.07524 2.08430 2.08933 2.11374 2.12657 2.14663 2.17997 2.19099 2.19395 2.27201 2.28252 2.28469 2.29416 2.32721 2.32858 2.33284 2.36499 2.39525 2.41070 2.41500 2.43165 2.44978 2.46102 2.46813 2.49116 2.49177 2.50111 2.51169 2.57346 2.58423 2.59136 2.59427 2.60888 2.62547 2.62787 2.63663 2.63939 2.64921 2.65519 2.65711 2.66524 2.70043 2.70377 2.71174 2.71595 2.72459 2.75488 2.75875 2.76451 2.78344 2.79324 2.79534 2.80016 2.80743 2.81833 2.82768 2.83650 2.84297 2.85540 2.86000 2.87173 2.88309 2.88703 2.90173 2.91016 2.91986 2.92613 2.96189 2.99418 3.00205 3.01979 3.02665 3.04426 3.07537 3.08512 3.09196 3.12245 3.14496 3.15715 3.20990 3.24897 3.26570 3.27313 3.30133 3.34324 3.37046 3.38758 3.44158 3.48076 3.52656 3.55311 3.63119 3.66075 3.77304 3.80661 3.81177 3.81528 3.81763 3.83914 3.84703 3.88694 3.95426 3.96594 3.97906 3.99433 4.02855 4.05423 4.13111 4.15904 4.21952 4.22785 4.27103 4.38498 4.59331 4.73668 4.83626 5.03015 5.05719 5.06763 5.08965 5.10422 5.18336 5.42628 5.48587 5.65700 7.25105 7.97335 13.98251 13.99038 14.03609 17.37189 17.37917 17.48735 23.61180 23.83769 23.84686 23.85191 23.93791 23.94653 23.97583 23.97820 24.05036 24.09421 24.18337 24.39628 35.55186 35.86846 49.88458 49.88789 49.91395 163.37749 189.17250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.131719 -0.065749 -0.052213 -0.123257 0.388531 -0.445008 -0.251423 -0.212604 -0.180589 1.332020 -0.466162 -0.522828 0.336514 -0.867341 0.752545 -0.596636 -0.586362 -0.115403 -0.915257 0.205788 0.198197 0.202289 0.195336 0.173093 0.169170 0.176808 0.167782 0.179175 0.171745 0.178027 0.183283 0.174024 0.174035 0.174190 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N N C C C C C C C C C C C C -0.131719 -0.065749 -0.052213 -0.123257 0.388531 -0.445008 -0.251423 0.191381 0.217036 1.332020 0.052909 -0.004126 0.514541 -0.684058 0.752545 -0.422612 -0.412327 0.058787 -0.915257 0.00000 -3.83885101e-01 -1.06571928e+00 -2.70400553e-01 3.74020206e+02 5.76104997e+00 3.07694855e+02 3.80650986e+00 -3.33405229e+01 2.33541799e+02 -11.0949 -0.0017 0.0010 0.0018 0.1103 4.9773 13.9230 22.8827 30.1428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0954 22.5492 30.0056 36.0055 51.9518 57.6698 59.1871 91.0268 116.8723 127.3831 147.3697 170.6730 189.2386 214.0734 229.9806 258.4296 281.7431 303.0048 308.9642 329.2382 342.2996 383.9533 392.7941 407.3664 436.9277 456.0492 477.1790 493.2120 498.2254 577.6407 629.1952 671.6678 690.5015 698.6976 749.8753 753.7857 768.3888 790.6015 820.9070 821.9587 845.9892 855.9997 918.8100 934.2358 951.3094 953.5884 999.9354 1002.3228 1011.8596 1022.1526 1031.5079 1040.9390 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EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/water/CONF54/opt #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 Phoxim CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 543 A 524 A 524 832 543 78 78 1704.1492856487 34 34 34 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 -0.0330718595 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.940044 0.000000 3.037560 1.594524 0.000000 3.040319 1.592556 2.495900 0.000000 3.057617 1.660904 2.450630 2.492703 0.000000 3.445714 2.584133 3.766559 3.029823 1.401835 0.000000 5.952281 4.805703 4.914295 5.551043 3.228855 3.428668 0.000000 3.513944 2.709944 1.474045 3.922887 3.286844 4.615596 5.072333 0.000000 3.491487 2.708035 3.473919 1.473272 3.912005 4.292830 7.020371 4.824687 0.000000 5.557195 4.982070 6.069093 5.287574 3.619144 2.402728 3.556477 6.748115 6.452861 0.000000 4.200604 3.369320 2.474964 4.688042 3.188663 4.431376 3.959911 1.513319 5.850236 6.188776 0.000000 4.147481 3.369680 3.483981 2.468658 4.763140 5.459662 7.773993 4.673616 1.512121 7.737678 5.942850 0.000000 5.517039 5.269242 6.598935 5.410712 4.243375 2.851737 4.896084 7.388482 6.329136 1.405313 7.044767 7.739551 0.000000 6.854280 6.199383 7.119419 6.523983 4.697827 3.659365 3.604497 7.687419 7.746514 1.401900 6.918245 8.990713 2.425458 0.000000 4.568466 3.723112 4.657243 4.203063 2.217261 1.288557 2.597311 5.315372 5.518673 1.473107 4.775095 6.656548 2.499428 2.489425 0.000000 6.774988 6.638815 7.986039 6.705171 5.626585 4.237529 5.949017 8.765357 7.524405 2.418370 8.375926 8.977178 1.388241 2.789051 3.769692 0.000000 7.902354 7.400685 8.424518 7.633002 5.980560 4.821111 4.950460 9.022774 8.749939 2.422219 8.275265 10.076026 2.794486 1.392871 3.768649 2.416178 0.000000 7.871438 7.591819 8.807101 7.714027 6.371287 5.054941 5.976266 9.504050 8.655628 2.796115 8.925568 10.073101 2.417605 2.414153 4.269201 1.398260 1.393101 0.000000 5.226740 4.163495 4.626074 4.827060 2.513057 2.367528 1.154468 5.020527 6.264684 2.514515 4.147472 7.183248 3.798253 2.880940 1.442862 4.930253 4.272264 5.125300 0.000000 3.033125 2.888075 2.089267 4.226257 3.741926 4.921520 5.750334 1.091590 4.928912 7.071094 2.176015 4.771427 7.564134 8.090245 5.715273 8.918273 9.371745 9.743009 5.590334 0.000000 4.419604 3.521835 2.022511 4.464283 4.164482 5.539123 5.767943 1.088511 5.222177 7.682077 2.168470 4.770354 8.357856 8.581353 6.225451 9.741200 9.937867 10.461328 5.836167 1.775136 0.000000 3.008541 2.880954 3.921285 2.088983 4.171829 4.364430 7.373654 5.123713 1.091428 6.460079 6.143822 2.175366 6.153941 7.821262 5.640465 7.298125 8.748782 8.523141 6.533228 5.009476 5.645066 0.000000 4.410083 3.519003 4.315828 2.023284 4.416087 4.586494 7.349984 5.736751 1.088525 6.511287 6.660571 2.168824 6.309969 7.760850 5.728404 7.406758 8.675405 8.522224 6.551058 5.937816 6.108367 1.775265 0.000000 4.945313 4.367893 3.401672 5.723258 4.249543 5.435337 4.621497 2.129774 6.812918 7.059673 1.093695 6.786012 7.942163 7.701207 5.695509 9.240748 9.040250 9.736938 4.964538 2.524830 2.474929 7.064867 7.668119 0.000000 4.892190 3.676957 2.701170 4.743375 3.184457 4.441523 3.422034 2.159178 6.007902 6.059726 1.092180 6.115946 7.050886 6.664263 4.628848 8.367867 8.051212 8.812448 3.791435 3.079913 2.527618 6.460867 6.691180 1.774784 0.000000 3.746434 3.163559 2.811887 4.611532 2.721373 3.751340 3.461011 2.168365 5.835673 5.358414 1.091932 6.180187 6.184287 6.103800 4.018125 7.484498 7.423404 8.032622 3.491263 2.508105 3.080441 5.991028 6.623759 1.771724 1.776332 0.000000 4.858035 3.694604 3.475587 2.702105 4.868360 5.681560 7.624720 4.692154 2.157659 7.918070 5.897297 1.092235 8.067767 9.080582 6.776077 9.321987 10.212217 10.323267 7.143401 5.013108 4.621062 3.079299 2.519991 6.743002 5.892880 6.268413 0.000000 3.671624 3.151832 3.044037 2.794098 4.707774 5.553473 7.712582 3.988143 2.166280 7.922346 5.376772 1.092622 7.982967 9.181551 6.754615 9.268690 10.319512 10.361578 7.187846 3.930346 4.054922 2.511832 3.080275 6.116099 5.701481 5.663281 1.778713 0.000000 4.876682 4.362940 4.551616 3.399586 5.777356 6.360433 8.828649 5.675839 2.131420 8.575113 6.991918 1.093650 8.448278 9.856719 7.581981 9.619967 10.877161 10.773863 8.196447 5.677084 5.724560 2.520034 2.486821 7.801772 7.196734 7.219925 1.774228 1.770469 0.000000 4.715498 4.639966 6.095807 4.721461 3.917953 2.548455 5.290153 6.958833 5.492474 2.161251 6.822320 6.930860 1.082258 3.407805 2.716244 2.144877 3.876722 3.397724 4.142758 7.040519 7.930530 5.208214 5.508633 7.750161 6.935025 5.993226 7.360671 7.170196 7.579955 0.000000 7.192138 6.368684 7.066600 6.778848 4.757502 3.985673 2.921499 7.519925 8.103527 2.162755 6.596979 9.235578 3.411831 1.083711 2.707394 3.872729 2.144406 3.392013 2.515156 8.020687 8.351185 8.281629 8.163961 7.314452 6.226899 5.854168 9.224934 9.383649 10.165038 4.310126 0.000000 7.047062 7.103517 8.547372 7.078007 6.291218 4.891490 6.948815 9.375821 7.714261 3.399017 9.110331 9.203650 2.141570 3.872703 4.638906 1.083659 3.398483 2.155842 5.892438 9.443735 10.360249 7.375220 7.549375 9.984900 9.173805 8.214847 9.635549 9.525565 9.745127 2.463997 4.956378 0.000000 8.890115 8.331476 9.261095 8.583747 6.843053 5.769356 5.374166 9.796027 9.741541 3.401338 8.940917 11.038126 3.877959 2.145772 4.633663 3.400663 1.083477 2.153470 4.889770 10.190823 10.682502 9.783718 9.653746 9.648848 8.650418 8.111807 11.120216 11.280172 11.861285 4.960193 2.460553 4.297279 0.000000 8.842617 8.634305 9.876877 8.713922 7.446678 6.117210 6.990834 10.577667 9.592333 3.879963 9.995127 11.035540 3.397754 3.396493 5.353051 2.155418 2.151613 1.083850 6.181484 10.795061 11.540605 9.424083 9.409655 10.790804 9.886179 9.088721 11.303717 11.350760 11.694272 4.290046 4.285731 2.483241 2.483031 0.000000 C12H15N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0573,-.8057,1.9662;1.924,-.2137,.1235;2.9359,.9107,-.3809;1.9948,-1.3075,-1.0318;.5126,.5559,-.2941;-.6527,-.1907,-.0711;-1.4648,3.0319,-.9143;3.3349,2.0806,.422;2.8438,-2.5104,-.9776;-3.0508,-.0413,-.0847;2.2381,3.1213,.486;4.2948,-2.1789,-1.2446;-3.2146,-1.3388,.4298;-4.1805,.7105,-.4364;-1.7042,.531,-.2554;-4.4892,-1.8677,.5817;-5.4556,.172,-.2806;-5.6134,-1.1157,.227;-1.5723,1.9192,-.6262;3.6297,1.7282,1.4122;4.2157,2.4513,-.0994;2.6989,-2.9854,-.0057;2.4226,-3.1494,-1.7516;2.6309,4.0085,.9909;1.9133,3.4071,-.5168;1.3736,2.7615,1.0475;4.4058,-1.6606,-2.1996;4.7165,-1.5572,-.4513;4.8653,-3.111,-1.2868;-2.349,-1.9235,.7128;-4.0705,1.7132,-.8325;-4.609,-2.8677,.9815;-6.3224,.7609,-.5561;-6.6059,-1.5335,.3499; 0.5312799 0.1704436 0.1456804 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= 524 RedAO= T EigKep= 1.58D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 7.64D-07 NBFU= 523 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= 536 536 536 536 536 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.33994181593 -1541.33994182 1 1.536956998046e+03 -7.038115499288e+03 2.255689001085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 28311552000 LenX= 28310945470 LenY= 28310650078 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. PT271.200S 2024-02-14T11:25:05.000 -88.82195 -77.21731 -19.20833 -19.17026 -19.16938 -14.41080 -14.34803 -10.27980 -10.24543 -10.23495 -10.23426 -10.21277 -10.19293 -10.19043 -10.18729 -10.18515 -10.18491 -10.16154 -10.16046 -7.90993 -6.69767 -5.87439 -5.86655 -5.86642 -4.86016 -4.85941 -4.85797 -1.14203 -1.08367 -1.05090 -0.95052 -0.92206 -0.87109 -0.79187 -0.77442 -0.76355 -0.76292 -0.73986 -0.70278 -0.66777 -0.63903 -0.63544 -0.61238 -0.59272 -0.55206 -0.54498 -0.52865 -0.50927 -0.49538 -0.48750 -0.48030 -0.46717 -0.46187 -0.44689 -0.44204 -0.44075 -0.43533 -0.43211 -0.40870 -0.40430 -0.40327 -0.38736 -0.38188 -0.38099 -0.37739 -0.37228 -0.36712 -0.35797 -0.34811 -0.34033 -0.33627 -0.32978 -0.32773 -0.32371 -0.27183 -0.26715 -0.26272 -0.25717 -0.09988 -0.02773 -0.01788 -0.00941 0.00047 0.00953 0.01673 0.01995 0.02284 0.02435 0.02948 0.03026 0.03410 0.04190 0.04347 0.04651 0.05357 0.05485 0.05874 0.05991 0.06269 0.06842 0.07395 0.07512 0.07761 0.08214 0.08372 0.08490 0.08709 0.09104 0.09224 0.09782 0.10100 0.10436 0.10629 0.11191 0.11720 0.11834 0.12735 0.12941 0.13787 0.13956 0.14117 0.14391 0.14667 0.15017 0.15340 0.15522 0.15946 0.16356 0.16523 0.16931 0.17436 0.17638 0.18023 0.18638 0.18851 0.18977 0.19551 0.19749 0.20263 0.20359 0.20658 0.20966 0.21352 0.21544 0.22175 0.22783 0.22934 0.23058 0.23495 0.23900 0.24174 0.24519 0.24942 0.25252 0.25421 0.25533 0.26148 0.26337 0.26764 0.26822 0.27265 0.27623 0.27990 0.28247 0.28829 0.28947 0.29263 0.29770 0.29900 0.30449 0.30636 0.31210 0.31586 0.31882 0.32419 0.33040 0.33868 0.34247 0.34532 0.34804 0.35324 0.35544 0.35953 0.36908 0.37575 0.38351 0.39222 0.39518 0.39942 0.41258 0.42203 0.43227 0.43544 0.44909 0.45160 0.46188 0.46914 0.47768 0.49035 0.51743 0.51872 0.52642 0.53061 0.53140 0.53688 0.53991 0.54741 0.55314 0.55965 0.56306 0.57357 0.57588 0.57743 0.58235 0.59196 0.59882 0.60566 0.62103 0.62731 0.63415 0.63705 0.64522 0.64674 0.65562 0.66895 0.67473 0.68051 0.68474 0.69059 0.69658 0.69718 0.70488 0.70821 0.70925 0.71512 0.72042 0.72253 0.72734 0.74494 0.74545 0.74689 0.75177 0.76031 0.77384 0.78863 0.79571 0.82487 0.82841 0.83263 0.83708 0.84359 0.85944 0.86212 0.86543 0.87054 0.87566 0.88767 0.89508 0.90044 0.90884 0.92629 0.92692 0.93055 0.94045 0.94278 0.95250 0.96758 0.97425 0.98143 0.98806 0.99428 1.00976 1.01039 1.02239 1.02899 1.03298 1.04051 1.05238 1.07006 1.07550 1.08025 1.08909 1.09337 1.10906 1.12368 1.12829 1.13460 1.15033 1.16676 1.18107 1.20640 1.21417 1.22703 1.23251 1.24946 1.25575 1.26783 1.28649 1.30043 1.31198 1.31869 1.36242 1.38816 1.41273 1.43003 1.44632 1.45848 1.47381 1.48428 1.48663 1.48752 1.50764 1.51285 1.51881 1.52535 1.53704 1.54339 1.56110 1.56352 1.56563 1.57754 1.58099 1.58978 1.59377 1.60419 1.61403 1.63123 1.64188 1.64492 1.64822 1.65469 1.66219 1.66573 1.66815 1.67841 1.69026 1.70397 1.71566 1.72603 1.74541 1.74784 1.75523 1.77044 1.77647 1.78875 1.80183 1.80568 1.80801 1.82390 1.83694 1.84438 1.85571 1.86890 1.89005 1.91298 1.91423 1.91965 1.92134 1.93602 1.94805 1.95928 1.96859 1.97209 1.97830 1.98661 1.99553 2.00402 2.02760 2.04771 2.05814 2.06522 2.07524 2.08430 2.08933 2.11374 2.12657 2.14663 2.17997 2.19099 2.19395 2.27201 2.28252 2.28469 2.29416 2.32721 2.32858 2.33284 2.36499 2.39525 2.41070 2.41500 2.43165 2.44978 2.46102 2.46813 2.49116 2.49177 2.50111 2.51169 2.57346 2.58423 2.59136 2.59427 2.60888 2.62547 2.62787 2.63663 2.63939 2.64921 2.65519 2.65711 2.66524 2.70043 2.70377 2.71174 2.71595 2.72459 2.75488 2.75875 2.76451 2.78344 2.79324 2.79534 2.80016 2.80743 2.81833 2.82768 2.83650 2.84297 2.85540 2.86000 2.87173 2.88309 2.88703 2.90173 2.91016 2.91986 2.92613 2.96189 2.99418 3.00205 3.01979 3.02665 3.04426 3.07537 3.08512 3.09196 3.12245 3.14496 3.15715 3.20990 3.24897 3.26570 3.27313 3.30133 3.34324 3.37046 3.38758 3.44158 3.48076 3.52656 3.55311 3.63119 3.66075 3.77304 3.80661 3.81177 3.81528 3.81763 3.83914 3.84703 3.88694 3.95426 3.96594 3.97906 3.99433 4.02855 4.05423 4.13111 4.15904 4.21952 4.22785 4.27103 4.38498 4.59331 4.73668 4.83626 5.03015 5.05719 5.06763 5.08965 5.10422 5.18336 5.42628 5.48587 5.65700 7.25105 7.97335 13.98251 13.99038 14.03609 17.37189 17.37917 17.48735 23.61180 23.83769 23.84686 23.85191 23.93791 23.94653 23.97583 23.97820 24.05036 24.09421 24.18337 24.39628 35.55186 35.86846 49.88458 49.88789 49.91395 163.37749 189.17250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.131719 -0.065749 -0.052213 -0.123257 0.388532 -0.445009 -0.251422 -0.212604 -0.180589 1.332020 -0.466162 -0.522828 0.336514 -0.867341 0.752546 -0.596636 -0.586362 -0.115403 -0.915257 0.205788 0.198197 0.202289 0.195336 0.173093 0.169170 0.176808 0.167782 0.179175 0.171745 0.178027 0.183283 0.174024 0.174035 0.174190 0.00000 -0.9757 -2.7088 -0.6873 2.9601 -86.6521 -121.3215 -135.5420 7.0445 -4.8710 7.9100 27.8531 -6.8163 -21.0368 7.0445 -4.8710 7.9100 -69.5275 -66.8349 -18.9915 59.8445 -19.5224 -15.8191 15.4504 -2.9070 9.8038 31.6371 -6132.4570 -2154.2670 -753.5393 109.8302 -46.0459 107.0064 96.5976 -41.5052 26.8618 -1333.2141 -1436.1105 -479.3149 3.5927 -72.5809 -0.6648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2024-02-14T00:00:00.000 0 Wavefunction Phoxim CONF54water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.3399418 RMSD=7.092e-09 Dipole=0.5170388,1.0370987,-0.1154794 Quadrupole=21.6895107,-4.2660124,-17.4234983,1.2378023,2.5928481,-4.5092749 PG=C01 [X(C12H15N2O3P1S1)] 0 -1.9568384224 0.802201338 2.2075931429 0 -1.9246606987 0.4943562403 0.2923990362 0 -3.0813150461 -0.3984677692 -0.3459762062 0 -1.8654544362 1.7558452303 -0.6778451297 0 -0.6315846141 -0.3739940299 -0.2842507162 0 0.6242129185 0.1734491873 0.0131028836 0 0.9963600279 -2.9540527135 -1.341888898 0 -3.6206498693 -1.6192327713 0.2798502188 0 -2.5485972631 3.0337335477 -0.4116754256 0 2.9816130753 -0.2768109302 -0.1010530967 0 -2.6691160917 -2.7884867562 0.1473281425 0 -4.0336364214 2.9362075268 -0.6793654075 0 3.3204447308 0.8922371768 0.6013878392 0 3.9986547322 -1.1022357963 -0.6006759622 0 1.5696206668 -0.6386649695 -0.3140880659 0 4.6550726854 1.2236818683 0.791454676 0 5.3351437076 -0.7620565113 -0.4053165382 0 5.6665623653 0.3993262872 0.2890037951 0 1.2523105331 -1.9231782709 -0.8895793178 0 -3.8545881433 -1.3917151309 1.3215202938 0 -4.548606681 -1.7880036514 -0.2635355297 0 -2.3308897926 3.3280492142 0.6165248765 0 -2.0566672126 3.7271566945 -1.0914217537 0 -3.1686491036 -3.6863360135 0.5221654612 0 -2.3967001308 -2.9525646814 -0.8975285069 0 -1.7580799592 -2.6344677506 0.7292266865 0 -4.2232876503 2.5925109487 -1.698620678 0 -4.523676327 2.2567687932 0.0220952542 0 -4.4774945025 3.9284781107 -0.5591224884 0 2.54249091 1.5309963244 0.9989524446 0 3.7532617537 -2.0080297268 -1.1426623969 0 4.909879626 2.1251029912 1.3362761235 0 6.1137774868 -1.4062088637 -0.7961104624 0 6.7067007798 0.6625233584 0.442530165 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9568,.8022,2.2076;-1.9247,.4944,.2924;-3.0813,-.3985,-.346;-1.8655,1.7558,-.6778;-.6316,-.374,-.2843;.6242,.1734,.0131;.9964,-2.9541,-1.3419;-3.6206,-1.6192,.2798;-2.5486,3.0337,-.4117;2.9816,-.2768,-.1011;-2.6691,-2.7885,.1473;-4.0336,2.9362,-.6794;3.3204,.8922,.6014;3.9987,-1.1022,-.6007;1.5696,-.6387,-.3141;4.6551,1.2237,.7915;5.3351,-.7621,-.4053;5.6666,.3993,.289;1.2523,-1.9232,-.8896;-3.8546,-1.3917,1.3215;-4.5486,-1.788,-.2635;-2.3309,3.328,.6165;-2.0567,3.7272,-1.0914;-3.1686,-3.6863,.5222;-2.3967,-2.9526,-.8975;-1.7581,-2.6345,.7292;-4.2233,2.5925,-1.6986;-4.5237,2.2568,.0221;-4.4775,3.9285,-.5591;2.5425,1.531,.999;3.7533,-2.008,-1.1427;4.9099,2.1251,1.3363;6.1138,-1.4062,-.7961;6.7067,.6625,.4425; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/water/CONF54/opt #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 Phoxim CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 543 A 524 A 524 832 543 78 78 1704.1492856487 34 34 34 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 -0.0330718595 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.940044 0.000000 3.037560 1.594524 0.000000 3.040319 1.592556 2.495900 0.000000 3.057617 1.660904 2.450630 2.492703 0.000000 3.445714 2.584133 3.766559 3.029823 1.401835 0.000000 5.952281 4.805703 4.914295 5.551043 3.228855 3.428668 0.000000 3.513944 2.709944 1.474045 3.922887 3.286844 4.615596 5.072333 0.000000 3.491487 2.708035 3.473919 1.473272 3.912005 4.292830 7.020371 4.824687 0.000000 5.557195 4.982070 6.069093 5.287574 3.619144 2.402728 3.556477 6.748115 6.452861 0.000000 4.200604 3.369320 2.474964 4.688042 3.188663 4.431376 3.959911 1.513319 5.850236 6.188776 0.000000 4.147481 3.369680 3.483981 2.468658 4.763140 5.459662 7.773993 4.673616 1.512121 7.737678 5.942850 0.000000 5.517039 5.269242 6.598935 5.410712 4.243375 2.851737 4.896084 7.388482 6.329136 1.405313 7.044767 7.739551 0.000000 6.854280 6.199383 7.119419 6.523983 4.697827 3.659365 3.604497 7.687419 7.746514 1.401900 6.918245 8.990713 2.425458 0.000000 4.568466 3.723112 4.657243 4.203063 2.217261 1.288557 2.597311 5.315372 5.518673 1.473107 4.775095 6.656548 2.499428 2.489425 0.000000 6.774988 6.638815 7.986039 6.705171 5.626585 4.237529 5.949017 8.765357 7.524405 2.418370 8.375926 8.977178 1.388241 2.789051 3.769692 0.000000 7.902354 7.400685 8.424518 7.633002 5.980560 4.821111 4.950460 9.022774 8.749939 2.422219 8.275265 10.076026 2.794486 1.392871 3.768649 2.416178 0.000000 7.871438 7.591819 8.807101 7.714027 6.371287 5.054941 5.976266 9.504050 8.655628 2.796115 8.925568 10.073101 2.417605 2.414153 4.269201 1.398260 1.393101 0.000000 5.226740 4.163495 4.626074 4.827060 2.513057 2.367528 1.154468 5.020527 6.264684 2.514515 4.147472 7.183248 3.798253 2.880940 1.442862 4.930253 4.272264 5.125300 0.000000 3.033125 2.888075 2.089267 4.226257 3.741926 4.921520 5.750334 1.091590 4.928912 7.071094 2.176015 4.771427 7.564134 8.090245 5.715273 8.918273 9.371745 9.743009 5.590334 0.000000 4.419604 3.521835 2.022511 4.464283 4.164482 5.539123 5.767943 1.088511 5.222177 7.682077 2.168470 4.770354 8.357856 8.581353 6.225451 9.741200 9.937867 10.461328 5.836167 1.775136 0.000000 3.008541 2.880954 3.921285 2.088983 4.171829 4.364430 7.373654 5.123713 1.091428 6.460079 6.143822 2.175366 6.153941 7.821262 5.640465 7.298125 8.748782 8.523141 6.533228 5.009476 5.645066 0.000000 4.410083 3.519003 4.315828 2.023284 4.416087 4.586494 7.349984 5.736751 1.088525 6.511287 6.660571 2.168824 6.309969 7.760850 5.728404 7.406758 8.675405 8.522224 6.551058 5.937816 6.108367 1.775265 0.000000 4.945313 4.367893 3.401672 5.723258 4.249543 5.435337 4.621497 2.129774 6.812918 7.059673 1.093695 6.786012 7.942163 7.701207 5.695509 9.240748 9.040250 9.736938 4.964538 2.524830 2.474929 7.064867 7.668119 0.000000 4.892190 3.676957 2.701170 4.743375 3.184457 4.441523 3.422034 2.159178 6.007902 6.059726 1.092180 6.115946 7.050886 6.664263 4.628848 8.367867 8.051212 8.812448 3.791435 3.079913 2.527618 6.460867 6.691180 1.774784 0.000000 3.746434 3.163559 2.811887 4.611532 2.721373 3.751340 3.461011 2.168365 5.835673 5.358414 1.091932 6.180187 6.184287 6.103800 4.018125 7.484498 7.423404 8.032622 3.491263 2.508105 3.080441 5.991028 6.623759 1.771724 1.776332 0.000000 4.858035 3.694604 3.475587 2.702105 4.868360 5.681560 7.624720 4.692154 2.157659 7.918070 5.897297 1.092235 8.067767 9.080582 6.776077 9.321987 10.212217 10.323267 7.143401 5.013108 4.621062 3.079299 2.519991 6.743002 5.892880 6.268413 0.000000 3.671624 3.151832 3.044037 2.794098 4.707774 5.553473 7.712582 3.988143 2.166280 7.922346 5.376772 1.092622 7.982967 9.181551 6.754615 9.268690 10.319512 10.361578 7.187846 3.930346 4.054922 2.511832 3.080275 6.116099 5.701481 5.663281 1.778713 0.000000 4.876682 4.362940 4.551616 3.399586 5.777356 6.360433 8.828649 5.675839 2.131420 8.575113 6.991918 1.093650 8.448278 9.856719 7.581981 9.619967 10.877161 10.773863 8.196447 5.677084 5.724560 2.520034 2.486821 7.801772 7.196734 7.219925 1.774228 1.770469 0.000000 4.715498 4.639966 6.095807 4.721461 3.917953 2.548455 5.290153 6.958833 5.492474 2.161251 6.822320 6.930860 1.082258 3.407805 2.716244 2.144877 3.876722 3.397724 4.142758 7.040519 7.930530 5.208214 5.508633 7.750161 6.935025 5.993226 7.360671 7.170196 7.579955 0.000000 7.192138 6.368684 7.066600 6.778848 4.757502 3.985673 2.921499 7.519925 8.103527 2.162755 6.596979 9.235578 3.411831 1.083711 2.707394 3.872729 2.144406 3.392013 2.515156 8.020687 8.351185 8.281629 8.163961 7.314452 6.226899 5.854168 9.224934 9.383649 10.165038 4.310126 0.000000 7.047062 7.103517 8.547372 7.078007 6.291218 4.891490 6.948815 9.375821 7.714261 3.399017 9.110331 9.203650 2.141570 3.872703 4.638906 1.083659 3.398483 2.155842 5.892438 9.443735 10.360249 7.375220 7.549375 9.984900 9.173805 8.214847 9.635549 9.525565 9.745127 2.463997 4.956378 0.000000 8.890115 8.331476 9.261095 8.583747 6.843053 5.769356 5.374166 9.796027 9.741541 3.401338 8.940917 11.038126 3.877959 2.145772 4.633663 3.400663 1.083477 2.153470 4.889770 10.190823 10.682502 9.783718 9.653746 9.648848 8.650418 8.111807 11.120216 11.280172 11.861285 4.960193 2.460553 4.297279 0.000000 8.842617 8.634305 9.876877 8.713922 7.446678 6.117210 6.990834 10.577667 9.592333 3.879963 9.995127 11.035540 3.397754 3.396493 5.353051 2.155418 2.151613 1.083850 6.181484 10.795061 11.540605 9.424083 9.409655 10.790804 9.886179 9.088721 11.303717 11.350760 11.694272 4.290046 4.285731 2.483241 2.483031 0.000000 C12H15N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0573,-.8057,1.9662;1.924,-.2137,.1235;2.9359,.9107,-.3809;1.9948,-1.3075,-1.0318;.5126,.5559,-.2941;-.6527,-.1907,-.0711;-1.4648,3.0319,-.9143;3.3349,2.0806,.422;2.8438,-2.5104,-.9776;-3.0508,-.0413,-.0847;2.2381,3.1213,.486;4.2948,-2.1789,-1.2446;-3.2146,-1.3388,.4298;-4.1805,.7105,-.4364;-1.7042,.531,-.2554;-4.4892,-1.8677,.5817;-5.4556,.172,-.2806;-5.6134,-1.1157,.227;-1.5723,1.9192,-.6262;3.6297,1.7282,1.4122;4.2157,2.4513,-.0994;2.6989,-2.9854,-.0057;2.4226,-3.1494,-1.7516;2.6309,4.0085,.9909;1.9133,3.4071,-.5168;1.3736,2.7615,1.0475;4.4058,-1.6606,-2.1996;4.7165,-1.5572,-.4513;4.8653,-3.111,-1.2868;-2.349,-1.9235,.7128;-4.0705,1.7132,-.8325;-4.609,-2.8677,.9815;-6.3224,.7609,-.5561;-6.6059,-1.5335,.3499; 0.5312799 0.1704436 0.1456804 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= 524 RedAO= T EigKep= 1.58D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 7.64D-07 NBFU= 523 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= 536 536 536 536 536 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.33994181593 -1541.33994182 1 1.536956998046e+03 -7.038115499288e+03 2.255689001085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 28311552000 LenX= 28310945470 LenY= 28310650078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7184 333.43 0.0922 0.000 76 79 0.27652 77 79 0.21296 78 79 0.60913 -1541.20329226 2 Singlet-A 3.7783 328.14 0.0298 0.000 77 79 0.67266 78 79 -0.20710 3 Singlet-A 3.9524 313.69 0.0204 0.000 75 79 0.56409 76 79 0.39896 78 79 -0.10968 4 Singlet-A 4.0717 304.51 0.3164 0.000 75 79 -0.40013 76 79 0.50598 78 79 -0.25961 5 Singlet-A 4.9296 251.51 0.0033 0.000 71 79 0.10094 72 79 0.49085 73 79 -0.27782 74 79 0.40042 6 Singlet-A 5.4997 225.44 0.1036 0.000 75 80 -0.13240 75 81 0.34276 76 80 -0.24343 78 80 0.51567 78 81 0.13175 7 Singlet-A 5.5215 224.55 0.0346 0.000 72 79 -0.14342 73 79 0.45612 74 79 0.49904 8 Singlet-A 5.6288 220.27 0.1177 0.000 72 79 0.44719 73 79 0.44644 74 79 -0.23275 78 81 0.14502 9 Singlet-A 5.8023 213.68 0.0082 0.000 66 79 -0.12015 70 79 0.20421 71 79 0.63053 78 81 0.10836 10 Singlet-A 5.8643 211.42 0.0171 0.000 71 79 -0.13084 75 80 -0.24728 76 80 -0.12983 78 80 -0.26235 78 81 0.46963 78 82 0.28113 PT10704.400S 2024-02-14T11:34:12.000 -88.82195 -77.21731 -19.20833 -19.17026 -19.16938 -14.41080 -14.34803 -10.27980 -10.24543 -10.23495 -10.23426 -10.21277 -10.19293 -10.19043 -10.18729 -10.18515 -10.18491 -10.16154 -10.16046 -7.90993 -6.69767 -5.87439 -5.86655 -5.86642 -4.86016 -4.85941 -4.85797 -1.14203 -1.08367 -1.05090 -0.95052 -0.92206 -0.87109 -0.79187 -0.77442 -0.76355 -0.76292 -0.73986 -0.70278 -0.66777 -0.63903 -0.63544 -0.61238 -0.59272 -0.55206 -0.54498 -0.52865 -0.50927 -0.49538 -0.48750 -0.48030 -0.46717 -0.46187 -0.44689 -0.44204 -0.44075 -0.43533 -0.43211 -0.40870 -0.40430 -0.40327 -0.38736 -0.38188 -0.38099 -0.37739 -0.37228 -0.36712 -0.35797 -0.34811 -0.34033 -0.33627 -0.32978 -0.32773 -0.32371 -0.27183 -0.26715 -0.26272 -0.25717 -0.09988 -0.02773 -0.01788 -0.00941 0.00047 0.00953 0.01673 0.01995 0.02284 0.02435 0.02948 0.03026 0.03410 0.04190 0.04347 0.04651 0.05357 0.05485 0.05874 0.05991 0.06269 0.06842 0.07395 0.07512 0.07761 0.08214 0.08372 0.08490 0.08709 0.09104 0.09224 0.09782 0.10100 0.10436 0.10629 0.11191 0.11720 0.11834 0.12735 0.12941 0.13787 0.13956 0.14117 0.14391 0.14667 0.15017 0.15340 0.15522 0.15946 0.16356 0.16523 0.16931 0.17436 0.17638 0.18023 0.18638 0.18851 0.18977 0.19551 0.19749 0.20263 0.20359 0.20658 0.20966 0.21352 0.21544 0.22175 0.22783 0.22934 0.23058 0.23495 0.23900 0.24174 0.24519 0.24942 0.25252 0.25421 0.25533 0.26148 0.26337 0.26764 0.26822 0.27265 0.27623 0.27990 0.28247 0.28829 0.28947 0.29263 0.29770 0.29900 0.30449 0.30636 0.31210 0.31586 0.31882 0.32419 0.33040 0.33868 0.34247 0.34532 0.34804 0.35324 0.35544 0.35953 0.36908 0.37575 0.38351 0.39222 0.39518 0.39942 0.41258 0.42203 0.43227 0.43544 0.44909 0.45160 0.46188 0.46914 0.47768 0.49035 0.51743 0.51872 0.52642 0.53061 0.53140 0.53688 0.53991 0.54741 0.55314 0.55965 0.56306 0.57357 0.57588 0.57743 0.58235 0.59196 0.59882 0.60566 0.62103 0.62731 0.63415 0.63705 0.64522 0.64674 0.65562 0.66895 0.67473 0.68051 0.68474 0.69059 0.69658 0.69718 0.70488 0.70821 0.70925 0.71512 0.72042 0.72253 0.72734 0.74494 0.74545 0.74689 0.75177 0.76031 0.77384 0.78863 0.79571 0.82487 0.82841 0.83263 0.83708 0.84359 0.85944 0.86212 0.86543 0.87054 0.87566 0.88767 0.89508 0.90044 0.90884 0.92629 0.92692 0.93055 0.94045 0.94278 0.95250 0.96758 0.97425 0.98143 0.98806 0.99428 1.00976 1.01039 1.02239 1.02899 1.03298 1.04051 1.05238 1.07006 1.07550 1.08025 1.08909 1.09337 1.10906 1.12368 1.12829 1.13460 1.15033 1.16676 1.18107 1.20640 1.21417 1.22703 1.23251 1.24946 1.25575 1.26783 1.28649 1.30043 1.31198 1.31869 1.36242 1.38816 1.41273 1.43003 1.44632 1.45848 1.47381 1.48428 1.48663 1.48752 1.50764 1.51285 1.51881 1.52535 1.53704 1.54339 1.56110 1.56352 1.56563 1.57754 1.58099 1.58978 1.59377 1.60419 1.61403 1.63123 1.64188 1.64492 1.64822 1.65469 1.66219 1.66573 1.66815 1.67841 1.69026 1.70397 1.71566 1.72603 1.74541 1.74784 1.75523 1.77044 1.77647 1.78875 1.80183 1.80568 1.80801 1.82390 1.83694 1.84438 1.85571 1.86890 1.89005 1.91298 1.91423 1.91965 1.92134 1.93602 1.94805 1.95928 1.96859 1.97209 1.97830 1.98661 1.99553 2.00402 2.02760 2.04771 2.05814 2.06522 2.07524 2.08430 2.08933 2.11374 2.12657 2.14663 2.17997 2.19099 2.19395 2.27201 2.28252 2.28469 2.29416 2.32721 2.32858 2.33284 2.36499 2.39525 2.41070 2.41500 2.43165 2.44978 2.46102 2.46813 2.49116 2.49177 2.50111 2.51169 2.57346 2.58423 2.59136 2.59427 2.60888 2.62547 2.62787 2.63663 2.63939 2.64921 2.65519 2.65711 2.66524 2.70043 2.70377 2.71174 2.71595 2.72459 2.75488 2.75875 2.76451 2.78344 2.79324 2.79534 2.80016 2.80743 2.81833 2.82768 2.83650 2.84297 2.85540 2.86000 2.87173 2.88309 2.88703 2.90173 2.91016 2.91986 2.92613 2.96189 2.99418 3.00205 3.01979 3.02665 3.04426 3.07537 3.08512 3.09196 3.12245 3.14496 3.15715 3.20990 3.24897 3.26570 3.27313 3.30133 3.34324 3.37046 3.38758 3.44158 3.48076 3.52656 3.55311 3.63119 3.66075 3.77304 3.80661 3.81177 3.81528 3.81763 3.83914 3.84703 3.88694 3.95426 3.96594 3.97906 3.99433 4.02855 4.05423 4.13111 4.15904 4.21952 4.22785 4.27103 4.38498 4.59331 4.73668 4.83626 5.03015 5.05719 5.06763 5.08965 5.10422 5.18336 5.42628 5.48587 5.65700 7.25105 7.97335 13.98251 13.99038 14.03609 17.37189 17.37917 17.48735 23.61180 23.83769 23.84686 23.85191 23.93791 23.94653 23.97583 23.97820 24.05036 24.09421 24.18337 24.39628 35.55186 35.86846 49.88458 49.88789 49.91395 163.37749 189.17250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.131719 -0.065749 -0.052213 -0.123257 0.388532 -0.445009 -0.251422 -0.212604 -0.180589 1.332020 -0.466162 -0.522828 0.336514 -0.867341 0.752546 -0.596636 -0.586362 -0.115403 -0.915257 0.205788 0.198197 0.202289 0.195336 0.173093 0.169170 0.176808 0.167782 0.179175 0.171745 0.178027 0.183283 0.174024 0.174035 0.174190 -0.00000 -0.9757 -2.7088 -0.6873 2.9601 -86.6521 -121.3215 -135.5420 7.0445 -4.8710 7.9100 27.8531 -6.8163 -21.0368 7.0445 -4.8710 7.9100 -69.5275 -66.8349 -18.9915 59.8445 -19.5224 -15.8191 15.4504 -2.9070 9.8038 31.6371 -6132.4570 -2154.2670 -753.5393 109.8302 -46.0459 107.0064 96.5976 -41.5052 26.8618 -1333.2141 -1436.1105 -479.3149 3.5927 -72.5809 -0.6648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2024-02-14T00:00:00.000 0 Electronic spectrum Phoxim CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.3399418 RMSD=7.107e-09 PG=C01 [X(C12H15N2O3P1S1)] 0 -1.9568384224 0.802201338 2.2075931429 0 -1.9246606987 0.4943562403 0.2923990362 0 -3.0813150461 -0.3984677692 -0.3459762062 0 -1.8654544362 1.7558452303 -0.6778451297 0 -0.6315846141 -0.3739940299 -0.2842507162 0 0.6242129185 0.1734491873 0.0131028836 0 0.9963600279 -2.9540527135 -1.341888898 0 -3.6206498693 -1.6192327713 0.2798502188 0 -2.5485972631 3.0337335477 -0.4116754256 0 2.9816130753 -0.2768109302 -0.1010530967 0 -2.6691160917 -2.7884867562 0.1473281425 0 -4.0336364214 2.9362075268 -0.6793654075 0 3.3204447308 0.8922371768 0.6013878392 0 3.9986547322 -1.1022357963 -0.6006759622 0 1.5696206668 -0.6386649695 -0.3140880659 0 4.6550726854 1.2236818683 0.791454676 0 5.3351437076 -0.7620565113 -0.4053165382 0 5.6665623653 0.3993262872 0.2890037951 0 1.2523105331 -1.9231782709 -0.8895793178 0 -3.8545881433 -1.3917151309 1.3215202938 0 -4.548606681 -1.7880036514 -0.2635355297 0 -2.3308897926 3.3280492142 0.6165248765 0 -2.0566672126 3.7271566945 -1.0914217537 0 -3.1686491036 -3.6863360135 0.5221654612 0 -2.3967001308 -2.9525646814 -0.8975285069 0 -1.7580799592 -2.6344677506 0.7292266865 0 -4.2232876503 2.5925109487 -1.698620678 0 -4.523676327 2.2567687932 0.0220952542 0 -4.4774945025 3.9284781107 -0.5591224884 0 2.54249091 1.5309963244 0.9989524446 0 3.7532617537 -2.0080297268 -1.1426623969 0 4.909879626 2.1251029912 1.3362761235 0 6.1137774868 -1.4062088637 -0.7961104624 0 6.7067007798 0.6625233584 0.442530165 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9568,.8022,2.2076;-1.9247,.4944,.2924;-3.0813,-.3985,-.346;-1.8655,1.7558,-.6778;-.6316,-.374,-.2843;.6242,.1734,.0131;.9964,-2.9541,-1.3419;-3.6206,-1.6192,.2798;-2.5486,3.0337,-.4117;2.9816,-.2768,-.1011;-2.6691,-2.7885,.1473;-4.0336,2.9362,-.6794;3.3204,.8922,.6014;3.9987,-1.1022,-.6007;1.5696,-.6387,-.3141;4.6551,1.2237,.7915;5.3351,-.7621,-.4053;5.6666,.3993,.289;1.2523,-1.9232,-.8896;-3.8546,-1.3917,1.3215;-4.5486,-1.788,-.2635;-2.3309,3.328,.6165;-2.0567,3.7272,-1.0914;-3.1686,-3.6863,.5222;-2.3967,-2.9526,-.8975;-1.7581,-2.6345,.7292;-4.2233,2.5925,-1.6986;-4.5237,2.2568,.0221;-4.4775,3.9285,-.5591;2.5425,1.531,.999;3.7533,-2.008,-1.1427;4.9099,2.1251,1.3363;6.1138,-1.4062,-.7961;6.7067,.6625,.4425; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/water/CONF54/opt #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 Phoxim CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1006 A 892 A 892 1295 1006 78 78 1704.1492856487 34 34 34 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 -0.0330718595 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.940044 0.000000 3.037560 1.594524 0.000000 3.040319 1.592556 2.495900 0.000000 3.057617 1.660904 2.450630 2.492703 0.000000 3.445714 2.584133 3.766559 3.029823 1.401835 0.000000 5.952281 4.805703 4.914295 5.551043 3.228855 3.428668 0.000000 3.513944 2.709944 1.474045 3.922887 3.286844 4.615596 5.072333 0.000000 3.491487 2.708035 3.473919 1.473272 3.912005 4.292830 7.020371 4.824687 0.000000 5.557195 4.982070 6.069093 5.287574 3.619144 2.402728 3.556477 6.748115 6.452861 0.000000 4.200604 3.369320 2.474964 4.688042 3.188663 4.431376 3.959911 1.513319 5.850236 6.188776 0.000000 4.147481 3.369680 3.483981 2.468658 4.763140 5.459662 7.773993 4.673616 1.512121 7.737678 5.942850 0.000000 5.517039 5.269242 6.598935 5.410712 4.243375 2.851737 4.896084 7.388482 6.329136 1.405313 7.044767 7.739551 0.000000 6.854280 6.199383 7.119419 6.523983 4.697827 3.659365 3.604497 7.687419 7.746514 1.401900 6.918245 8.990713 2.425458 0.000000 4.568466 3.723112 4.657243 4.203063 2.217261 1.288557 2.597311 5.315372 5.518673 1.473107 4.775095 6.656548 2.499428 2.489425 0.000000 6.774988 6.638815 7.986039 6.705171 5.626585 4.237529 5.949017 8.765357 7.524405 2.418370 8.375926 8.977178 1.388241 2.789051 3.769692 0.000000 7.902354 7.400685 8.424518 7.633002 5.980560 4.821111 4.950460 9.022774 8.749939 2.422219 8.275265 10.076026 2.794486 1.392871 3.768649 2.416178 0.000000 7.871438 7.591819 8.807101 7.714027 6.371287 5.054941 5.976266 9.504050 8.655628 2.796115 8.925568 10.073101 2.417605 2.414153 4.269201 1.398260 1.393101 0.000000 5.226740 4.163495 4.626074 4.827060 2.513057 2.367528 1.154468 5.020527 6.264684 2.514515 4.147472 7.183248 3.798253 2.880940 1.442862 4.930253 4.272264 5.125300 0.000000 3.033125 2.888075 2.089267 4.226257 3.741926 4.921520 5.750334 1.091590 4.928912 7.071094 2.176015 4.771427 7.564134 8.090245 5.715273 8.918273 9.371745 9.743009 5.590334 0.000000 4.419604 3.521835 2.022511 4.464283 4.164482 5.539123 5.767943 1.088511 5.222177 7.682077 2.168470 4.770354 8.357856 8.581353 6.225451 9.741200 9.937867 10.461328 5.836167 1.775136 0.000000 3.008541 2.880954 3.921285 2.088983 4.171829 4.364430 7.373654 5.123713 1.091428 6.460079 6.143822 2.175366 6.153941 7.821262 5.640465 7.298125 8.748782 8.523141 6.533228 5.009476 5.645066 0.000000 4.410083 3.519003 4.315828 2.023284 4.416087 4.586494 7.349984 5.736751 1.088525 6.511287 6.660571 2.168824 6.309969 7.760850 5.728404 7.406758 8.675405 8.522224 6.551058 5.937816 6.108367 1.775265 0.000000 4.945313 4.367893 3.401672 5.723258 4.249543 5.435337 4.621497 2.129774 6.812918 7.059673 1.093695 6.786012 7.942163 7.701207 5.695509 9.240748 9.040250 9.736938 4.964538 2.524830 2.474929 7.064867 7.668119 0.000000 4.892190 3.676957 2.701170 4.743375 3.184457 4.441523 3.422034 2.159178 6.007902 6.059726 1.092180 6.115946 7.050886 6.664263 4.628848 8.367867 8.051212 8.812448 3.791435 3.079913 2.527618 6.460867 6.691180 1.774784 0.000000 3.746434 3.163559 2.811887 4.611532 2.721373 3.751340 3.461011 2.168365 5.835673 5.358414 1.091932 6.180187 6.184287 6.103800 4.018125 7.484498 7.423404 8.032622 3.491263 2.508105 3.080441 5.991028 6.623759 1.771724 1.776332 0.000000 4.858035 3.694604 3.475587 2.702105 4.868360 5.681560 7.624720 4.692154 2.157659 7.918070 5.897297 1.092235 8.067767 9.080582 6.776077 9.321987 10.212217 10.323267 7.143401 5.013108 4.621062 3.079299 2.519991 6.743002 5.892880 6.268413 0.000000 3.671624 3.151832 3.044037 2.794098 4.707774 5.553473 7.712582 3.988143 2.166280 7.922346 5.376772 1.092622 7.982967 9.181551 6.754615 9.268690 10.319512 10.361578 7.187846 3.930346 4.054922 2.511832 3.080275 6.116099 5.701481 5.663281 1.778713 0.000000 4.876682 4.362940 4.551616 3.399586 5.777356 6.360433 8.828649 5.675839 2.131420 8.575113 6.991918 1.093650 8.448278 9.856719 7.581981 9.619967 10.877161 10.773863 8.196447 5.677084 5.724560 2.520034 2.486821 7.801772 7.196734 7.219925 1.774228 1.770469 0.000000 4.715498 4.639966 6.095807 4.721461 3.917953 2.548455 5.290153 6.958833 5.492474 2.161251 6.822320 6.930860 1.082258 3.407805 2.716244 2.144877 3.876722 3.397724 4.142758 7.040519 7.930530 5.208214 5.508633 7.750161 6.935025 5.993226 7.360671 7.170196 7.579955 0.000000 7.192138 6.368684 7.066600 6.778848 4.757502 3.985673 2.921499 7.519925 8.103527 2.162755 6.596979 9.235578 3.411831 1.083711 2.707394 3.872729 2.144406 3.392013 2.515156 8.020687 8.351185 8.281629 8.163961 7.314452 6.226899 5.854168 9.224934 9.383649 10.165038 4.310126 0.000000 7.047062 7.103517 8.547372 7.078007 6.291218 4.891490 6.948815 9.375821 7.714261 3.399017 9.110331 9.203650 2.141570 3.872703 4.638906 1.083659 3.398483 2.155842 5.892438 9.443735 10.360249 7.375220 7.549375 9.984900 9.173805 8.214847 9.635549 9.525565 9.745127 2.463997 4.956378 0.000000 8.890115 8.331476 9.261095 8.583747 6.843053 5.769356 5.374166 9.796027 9.741541 3.401338 8.940917 11.038126 3.877959 2.145772 4.633663 3.400663 1.083477 2.153470 4.889770 10.190823 10.682502 9.783718 9.653746 9.648848 8.650418 8.111807 11.120216 11.280172 11.861285 4.960193 2.460553 4.297279 0.000000 8.842617 8.634305 9.876877 8.713922 7.446678 6.117210 6.990834 10.577667 9.592333 3.879963 9.995127 11.035540 3.397754 3.396493 5.353051 2.155418 2.151613 1.083850 6.181484 10.795061 11.540605 9.424083 9.409655 10.790804 9.886179 9.088721 11.303717 11.350760 11.694272 4.290046 4.285731 2.483241 2.483031 0.000000 C12H15N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0573,-.8057,1.9662;1.924,-.2137,.1235;2.9359,.9107,-.3809;1.9948,-1.3075,-1.0318;.5126,.5559,-.2941;-.6527,-.1907,-.0711;-1.4648,3.0319,-.9143;3.3349,2.0806,.422;2.8438,-2.5104,-.9776;-3.0508,-.0413,-.0847;2.2381,3.1213,.486;4.2948,-2.1789,-1.2446;-3.2146,-1.3388,.4298;-4.1805,.7105,-.4364;-1.7042,.531,-.2554;-4.4892,-1.8677,.5817;-5.4556,.172,-.2806;-5.6134,-1.1157,.227;-1.5723,1.9192,-.6262;3.6297,1.7282,1.4122;4.2157,2.4513,-.0994;2.6989,-2.9854,-.0057;2.4226,-3.1494,-1.7516;2.6309,4.0085,.9909;1.9133,3.4071,-.5168;1.3736,2.7615,1.0475;4.4058,-1.6606,-2.1996;4.7165,-1.5572,-.4513;4.8653,-3.111,-1.2868;-2.349,-1.9235,.7128;-4.0705,1.7132,-.8325;-4.609,-2.8677,.9815;-6.3224,.7609,-.5561;-6.6059,-1.5335,.3499; 0.5312799 0.1704436 0.1456804 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= 892 RedAO= T EigKep= 1.09D-06 NBF= 892 NBsUse= 891 1.00D-06 EigRej= 4.96D-07 NBFU= 891 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= 984 984 984 984 984 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.34423106687 -1541.43026748422 -0.086036417346 -1541.42822073400 0.002046750214 -1541.43235288739 -0.004132153384 -1541.43238357885 -0.000030691462 -1541.43240196112 -0.000018382277 -1541.43240335441 -0.000001393281 -1541.43240340732 -0.000000052914 -1541.43240343906 -0.000000031743 -1541.43240344014 -0.000000001082 -1541.43240344042 -0.000000000275 -1541.43240344059 -0.000000000170 -1541.43240344 12 1.536588756675e+03 -7.038424404607e+03 2.256273686150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 28311552000 LenX= 28309498618 LenY= 28308485576 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. PT8808S 2024-02-14T11:41:38.000 -88.81803 -77.20113 -19.20566 -19.16773 -19.16684 -14.40877 -14.34530 -10.27677 -10.24352 -10.23217 -10.23159 -10.21110 -10.19127 -10.18879 -10.18573 -10.18365 -10.18338 -10.15981 -10.15878 -7.90552 -6.67768 -5.86898 -5.86277 -5.86265 -4.84075 -4.83976 -4.83818 -1.13439 -1.07620 -1.04434 -0.94611 -0.91730 -0.86851 -0.78730 -0.77167 -0.76126 -0.76109 -0.73228 -0.69974 -0.66355 -0.63608 -0.63285 -0.61060 -0.58890 -0.54879 -0.54244 -0.52470 -0.50615 -0.49269 -0.48567 -0.47838 -0.46528 -0.45996 -0.44509 -0.44015 -0.43845 -0.43375 -0.42961 -0.40722 -0.40295 -0.40176 -0.38638 -0.38107 -0.37981 -0.37527 -0.37056 -0.36555 -0.35654 -0.34654 -0.33846 -0.33470 -0.32769 -0.32601 -0.32205 -0.27139 -0.26579 -0.26122 -0.25604 -0.09874 -0.02784 -0.01755 -0.00774 0.00070 0.00892 0.01574 0.01990 0.02244 0.02520 0.02862 0.02940 0.03311 0.04024 0.04213 0.04502 0.05301 0.05408 0.05803 0.05859 0.06211 0.06707 0.07253 0.07378 0.07633 0.08040 0.08183 0.08425 0.08582 0.08966 0.09137 0.09684 0.09909 0.10255 0.10401 0.11015 0.11517 0.11675 0.12329 0.12703 0.13488 0.13664 0.13836 0.14080 0.14507 0.14720 0.15004 0.15243 0.15592 0.15985 0.16086 0.16358 0.17078 0.17197 0.17569 0.17909 0.18319 0.18536 0.18850 0.19111 0.19652 0.19695 0.19889 0.20225 0.20523 0.20979 0.21355 0.21744 0.22122 0.22216 0.22339 0.22910 0.23139 0.23541 0.23952 0.24250 0.24521 0.24650 0.24964 0.25361 0.25521 0.25853 0.26091 0.26497 0.26741 0.26945 0.27150 0.27549 0.27843 0.28182 0.28371 0.28551 0.29224 0.29578 0.29897 0.30208 0.30486 0.30681 0.31186 0.31573 0.32396 0.32650 0.32722 0.32992 0.33653 0.33964 0.34121 0.34246 0.34553 0.34824 0.35382 0.35794 0.35848 0.36304 0.36777 0.37646 0.38691 0.38968 0.39958 0.40223 0.40490 0.41105 0.41516 0.41684 0.42086 0.42294 0.43052 0.43143 0.44116 0.44678 0.45372 0.45715 0.45943 0.46138 0.47191 0.47688 0.47900 0.48601 0.48786 0.49430 0.49647 0.50412 0.50446 0.50707 0.51356 0.51890 0.52188 0.52458 0.52782 0.53985 0.54194 0.54777 0.55156 0.55388 0.56131 0.56348 0.56749 0.57288 0.57499 0.58051 0.58432 0.58556 0.59313 0.59534 0.59602 0.60716 0.60869 0.61087 0.61236 0.61659 0.62221 0.62328 0.62858 0.63342 0.63615 0.64016 0.64767 0.65130 0.65738 0.66288 0.66470 0.67239 0.68000 0.68203 0.68873 0.68982 0.69507 0.69636 0.70308 0.70425 0.71004 0.71797 0.71934 0.72386 0.73575 0.74260 0.74485 0.75051 0.75216 0.76116 0.76817 0.77345 0.77997 0.78180 0.78622 0.79302 0.79729 0.80487 0.80874 0.81346 0.81525 0.81857 0.82321 0.82975 0.83201 0.83773 0.84423 0.85178 0.85949 0.86994 0.87788 0.88078 0.89341 0.89711 0.90442 0.90922 0.91339 0.91973 0.92520 0.93887 0.94733 0.94779 0.95396 0.95601 0.96424 0.97199 0.98110 0.98215 0.99519 0.99584 1.00175 1.00834 1.01886 1.02300 1.02715 1.03255 1.04737 1.05879 1.06322 1.06869 1.07744 1.08532 1.08780 1.09035 1.09941 1.10465 1.11007 1.11458 1.11787 1.12371 1.12756 1.12836 1.13766 1.14189 1.15108 1.15674 1.15970 1.16472 1.17411 1.17709 1.17989 1.18089 1.18401 1.18538 1.19349 1.19491 1.19940 1.20519 1.20779 1.21476 1.21849 1.22848 1.23839 1.23995 1.24734 1.25282 1.25776 1.25987 1.26204 1.26812 1.27281 1.27915 1.28208 1.28555 1.29390 1.29944 1.30293 1.31098 1.31508 1.32204 1.32407 1.32847 1.33703 1.34125 1.34552 1.35044 1.35485 1.36195 1.36588 1.36797 1.37582 1.38252 1.38987 1.39143 1.39669 1.40048 1.40807 1.41490 1.42036 1.42533 1.43035 1.43557 1.44003 1.44866 1.45114 1.46033 1.46332 1.47424 1.47517 1.47829 1.48794 1.49199 1.49600 1.50541 1.50755 1.51677 1.52090 1.52456 1.53576 1.54432 1.54898 1.56019 1.58053 1.58612 1.60116 1.60525 1.61374 1.63141 1.63161 1.64099 1.64935 1.65690 1.66388 1.67300 1.67683 1.68619 1.69424 1.71371 1.71975 1.72829 1.73726 1.74878 1.75604 1.77008 1.79101 1.80187 1.80569 1.81125 1.81396 1.82641 1.85222 1.86791 1.87958 1.88215 1.89214 1.90646 1.90894 1.91883 1.92767 1.93023 1.94752 1.95278 1.95950 1.97060 1.98112 1.99417 1.99933 2.00625 2.01456 2.02018 2.03318 2.04158 2.04791 2.05695 2.06624 2.07521 2.08752 2.09790 2.10221 2.11547 2.12157 2.13436 2.14197 2.16212 2.17502 2.18589 2.20605 2.21421 2.21593 2.22520 2.23897 2.24987 2.25806 2.27989 2.29422 2.29667 2.31580 2.31963 2.34493 2.35259 2.36113 2.37682 2.38080 2.38467 2.40258 2.43179 2.43985 2.46044 2.47533 2.47756 2.49060 2.50064 2.50359 2.52242 2.55521 2.59423 2.60204 2.62180 2.63479 2.66027 2.67671 2.68261 2.70071 2.70699 2.71132 2.71917 2.73040 2.74654 2.75241 2.75744 2.77213 2.77607 2.79150 2.79808 2.79902 2.81644 2.83010 2.84665 2.85550 2.86606 2.87187 2.87843 2.87987 2.88430 2.88966 2.90328 2.91413 2.92069 2.93225 2.94287 2.94778 2.96419 2.97213 2.97712 2.98221 2.99467 3.01483 3.02572 3.03969 3.04161 3.05452 3.06853 3.07236 3.07693 3.08482 3.10482 3.11509 3.11709 3.13406 3.14109 3.15664 3.16398 3.17280 3.19101 3.19865 3.20371 3.21474 3.21667 3.22938 3.23488 3.23953 3.25076 3.25346 3.26172 3.27227 3.27664 3.27852 3.29326 3.30528 3.31242 3.32022 3.32625 3.34086 3.34459 3.34771 3.36817 3.37775 3.39510 3.40262 3.41159 3.45306 3.45920 3.46718 3.47972 3.50300 3.50658 3.52738 3.54126 3.55488 3.56799 3.57246 3.58592 3.59046 3.59817 3.60516 3.61529 3.62175 3.63527 3.64033 3.65084 3.66037 3.67074 3.67700 3.68547 3.69218 3.69956 3.71445 3.71918 3.73711 3.76076 3.77164 3.78595 3.79250 3.80735 3.81916 3.83118 3.83498 3.85171 3.85881 3.86823 3.87857 3.89909 3.94103 3.94538 3.96451 3.99618 4.02505 4.04725 4.06800 4.07664 4.08850 4.10351 4.14450 4.15874 4.16145 4.16324 4.16996 4.18528 4.19209 4.20338 4.21631 4.22662 4.22890 4.24732 4.24997 4.26247 4.28468 4.29641 4.30264 4.30372 4.30876 4.31864 4.32152 4.32733 4.32903 4.33048 4.34059 4.36113 4.36151 4.37385 4.38691 4.39234 4.39994 4.40532 4.42067 4.43765 4.44883 4.46168 4.47387 4.47859 4.49574 4.51211 4.52414 4.53480 4.53624 4.54425 4.56325 4.56716 4.57659 4.58356 4.59906 4.61343 4.62616 4.63173 4.63468 4.66418 4.66618 4.67699 4.67874 4.69038 4.71361 4.71979 4.73050 4.73841 4.75102 4.76831 4.79552 4.80972 4.84192 4.85050 4.87756 4.90758 4.98476 5.02184 5.05021 5.08382 5.10465 5.13106 5.13158 5.14696 5.17113 5.19602 5.20774 5.22437 5.24607 5.27118 5.28219 5.31024 5.34013 5.35899 5.38976 5.42184 5.42604 5.44412 5.45694 5.46160 5.50088 5.52267 5.54763 5.55721 5.59665 5.62901 5.67079 5.68652 5.69795 5.72539 5.75491 5.76276 5.78149 5.80440 5.82463 5.83627 5.86073 5.86273 5.89483 5.91304 5.93737 5.94564 5.95823 5.96192 6.01087 6.08043 6.24835 6.29732 6.30983 6.34207 6.36753 6.38975 6.46022 6.66170 6.96162 7.01691 7.07584 7.08076 7.10410 7.13001 7.13706 7.15058 7.18137 7.19866 7.20271 7.20601 7.21473 7.21489 7.29669 7.30570 7.34450 7.34809 7.39445 7.39893 7.40743 7.42102 7.43846 7.44316 7.45813 7.46104 7.46828 7.52341 7.53196 7.58101 7.59764 7.62601 7.71365 7.72086 7.72414 7.85315 7.88030 7.88088 7.90704 7.91684 7.96223 7.96718 7.96980 7.97613 7.98488 8.03305 8.15683 8.16469 8.20944 8.23056 8.23220 8.23689 8.25955 8.27989 8.30603 8.33450 8.36941 8.37046 8.38344 8.47627 8.49146 8.79535 9.38185 10.19045 10.21281 10.26726 10.45135 10.58245 10.85601 10.89661 11.03259 11.15426 11.28945 14.24320 14.26807 14.29924 14.36884 14.38095 14.39367 14.40559 14.42858 14.45349 14.46969 14.52559 14.53849 14.69275 14.74433 14.80524 14.89006 14.90321 15.02056 17.50312 17.52312 17.78589 23.99422 24.22385 24.23018 24.50265 24.50410 24.92437 24.98450 25.20715 25.25927 25.36861 25.41045 25.78733 36.21149 37.01919 50.16205 50.16648 50.21359 164.36749 189.35395 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.661110 1.019787 -0.540341 -0.602632 -0.126082 -0.823300 -1.120362 0.122995 0.079005 0.706386 -0.504315 -0.460572 0.164128 -0.452065 0.881016 -0.450379 -0.274924 -0.226520 0.687808 0.189138 0.172787 0.190667 0.174688 0.168652 0.168517 0.183731 0.163594 0.176677 0.166945 0.185427 0.158979 0.160878 0.161318 0.159480 -0.00000 -0.9588 -2.6946 -0.9327 3.0083 -86.8473 -121.4041 -134.7025 7.3030 -5.4201 7.9162 27.4707 -7.0862 -20.3845 7.3030 -5.4201 7.9162 -66.4552 -66.9167 -19.9223 59.2530 -18.6948 -16.9125 15.9235 -3.0473 9.4616 30.5084 -6140.8857 -2160.2044 -753.1518 111.6732 -49.8534 107.3255 95.4180 -43.3955 27.6512 -1340.0101 -1431.0390 -479.4791 3.0546 -72.7102 -0.3638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2024-02-14T00:00:00.000 0 Single Point Phoxim CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.4324034 RMSD=6.735e-09 Dipole=0.5085315,1.0476171,-0.2114746 Quadrupole=21.4665034,-4.4814744,-16.985029,1.3663792,3.0310646,-4.6794068 PG=C01 [X(C12H15N2O3P1S1)] 0 -1.9568384224 0.802201338 2.2075931429 0 -1.9246606987 0.4943562403 0.2923990362 0 -3.0813150461 -0.3984677692 -0.3459762062 0 -1.8654544362 1.7558452303 -0.6778451297 0 -0.6315846141 -0.3739940299 -0.2842507162 0 0.6242129185 0.1734491873 0.0131028836 0 0.9963600279 -2.9540527135 -1.341888898 0 -3.6206498693 -1.6192327713 0.2798502188 0 -2.5485972631 3.0337335477 -0.4116754256 0 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-0.7961104624 0 6.7067007798 0.6625233584 0.442530165