Gaussian 16 GINC-GARGANTA APULGAR Optimization Phoxim CONF101 water 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:-1.845,1.0253,2.5578;-1.8591,.4091,.7182;-3.08,-.5641,.3952;-1.753,1.5053,-.4455;-.6182,-.5885,.2415;.6412,.0414,.2558;.9829,-3.2505,-.7127;-3.2974,-1.1232,-.9561;-2.5486,2.74,-.4299;2.9781,-.3524,-.1538;-2.9378,-2.5922,-.9569;-3.9974,2.4701,-.7818;3.3342,.9626,.1987;3.973,-1.2543,-.5644;1.5711,-.7858,-.0941;4.6647,1.3599,.138;5.3049,-.8466,-.622;5.654,.4582,-.272;1.2428,-2.1514,-.4361;-4.3576,-.9565,-1.1535;-2.7119,-.5538,-1.6807;-2.4423,3.2084,.5526;-2.0609,3.37,-1.1749;-3.5114,-3.1313,-.1975;-3.1761,-3.018,-1.9371;-1.8711,-2.7347,-.7659;-4.4902,1.8624,-.0175;-4.5289,3.4241,-.8553;-4.0717,1.9559,-1.7441;2.571,1.663,.5179;3.7116,-2.271,-.8396;4.9335,2.3751,.4118;6.0668,-1.5507,-.9403;6.6915,.7743,-.3167; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6070201/Gau-941079.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6070201/" oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/water/CONF101/pr chk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/water/CONF101/opt-b #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 CONF101 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 1.9402 1.5943 1.6023 1.662 1.4785 1.4689 1.4083 1.2928 1.1628 1.5124 1.0912 1.0919 1.5151 1.0936 1.0908 1.4073 1.4042 1.4734 1.0937 1.0949 1.093 1.0938 1.0946 1.0936 1.3899 1.0839 1.3941 1.0852 1.4456 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 34 113.0483 118.0904 117.2043 108.739 98.4693 98.7935 121.9085 122.1037 113.3507 110.75 109.4417 104.5014 109.2965 112.2941 112.2523 108.7418 111.4543 108.4785 103.65 112.2062 111.8291 108.822 119.6148 120.4205 119.9647 110.7122 109.0504 111.0119 108.4109 109.0385 108.5522 111.5577 108.9443 110.6752 108.2037 108.8467 108.5332 119.8932 119.9591 120.1476 120.0746 120.3487 119.5767 120.6351 120.3395 119.0253 120.3403 119.5681 120.0915 120.1417 119.5482 120.3101 119.9353 119.9936 120.071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 180.222 estimate D2E/DX2|estimate D2E/DX2 180.0435 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 34 178.5427 45.3312 -57.0095 -45.5459 84.9722 -172.9141 -65.4389 173.1217 62.5305 107.0712 -132.4758 -16.2321 -74.4836 49.5363 165.0806 178.582 179.9877 0.1448 56.3453 175.5402 -64.9076 -59.2315 59.9635 179.5156 177.8829 -62.9222 56.63 66.1555 -174.4557 -55.1992 -55.732 63.6568 -177.0867 -178.3414 -58.9526 60.3039 0.0242 -179.9019 -179.9834 0.0905 -0.0208 -179.9537 179.9868 0.0538 1.4296 -178.7254 -178.578 1.2669 -0.0126 -179.9551 179.9133 -0.0292 0.0057 179.9903 179.9392 -0.0762 -0.0026 -179.9632 179.9396 -0.021 0.006 179.9667 -179.9785 -0.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1707.1020519763 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= 1.48D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 6.73D-07 NBFU= 523 Berny optimization. local minimum Step number 19 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00432 0.00538 0.00614 0.00632 0.00942 0.01386 0.01747 0.02027 0.02090 0.02107 0.02119 0.02140 0.02145 0.02159 0.02172 0.02407 0.03247 0.03421 0.05008 0.05092 0.05467 0.05565 0.05616 0.05655 0.05769 0.05927 0.05938 0.07639 0.08083 0.11562 0.11641 0.11787 0.13630 0.13760 0.14070 0.15205 0.15925 0.15974 0.15999 0.16000 0.16000 0.16001 0.16005 0.16011 0.16039 0.16170 0.16347 0.18912 0.20518 0.21845 0.22004 0.22010 0.22226 0.23311 0.23586 0.25039 0.25265 0.25488 0.26382 0.27291 0.30670 0.31394 0.32410 0.34274 0.34335 0.34361 0.34390 0.34397 0.34418 0.34502 0.34665 0.34707 0.34726 0.35209 0.35348 0.35371 0.35390 0.35483 0.35940 0.36019 0.37212 0.39507 0.40518 0.41398 0.41907 0.44836 0.45165 0.46156 0.46409 0.46892 0.48691 0.51386 0.53117 0.74930 1.24842 -1.41095408e-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 3.65982 3.00519 3.02119 3.13956 2.79972 2.78145 2.64986 2.43476 2.18154 2.85400 2.05821 2.05997 2.85958 2.06308 2.05714 2.65597 2.64934 2.78447 2.06449 2.06731 2.06299 2.06466 2.06664 2.06392 2.62312 2.04509 2.63224 2.04774 2.72601 2.64249 2.04779 2.63223 2.04745 2.04817 1.97955 2.05887 2.04482 1.89562 1.71571 1.72494 2.14845 2.15719 2.00019 1.93955 1.90812 1.82385 1.90169 1.96213 1.96018 1.90223 1.94700 1.88901 1.80522 1.95980 1.95311 1.90240 2.08562 2.10411 2.09345 1.93388 1.90114 1.93650 1.89160 1.90515 1.89460 1.94685 1.89733 1.93411 1.88809 1.90201 1.89418 2.09337 2.09626 2.09355 2.09752 2.10206 2.08361 2.10730 2.09785 2.07803 2.10098 2.08697 2.09524 2.09654 2.08675 2.09990 2.09234 2.09469 2.09615 3.14325 3.14134 3.09036 0.76485 -1.02046 -0.76112 1.52204 -2.98232 -1.11341 3.04471 1.11734 1.90470 -2.27460 -0.24351 -1.31588 0.84864 2.86512 3.09639 3.13477 -0.00563 1.00351 3.08282 -1.11576 -1.01370 1.06561 -3.13297 3.11656 -1.08731 0.99729 1.15373 -3.04902 -0.96879 -0.97033 1.11011 -3.09284 -3.11637 -1.03593 1.04431 -0.00072 3.14134 -3.14151 0.00055 0.00066 -3.14027 3.14146 0.00053 0.01151 -3.13126 -3.12928 0.01114 0.00043 -3.14087 3.14155 0.00026 -0.00032 3.14119 3.14062 -0.00106 -0.00008 -3.14141 3.14122 -0.00011 0.00002 3.14135 -3.14148 -0.00015 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 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0.00000 0.00000 -0.00000 0.00000 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 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 0.00014 0.00015 0.00016 0.00014 0.00014 0.00014 0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00009 -0.00010 -0.00009 -0.00010 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 3.65979 3.00521 3.02121 3.13959 2.79974 2.78143 2.64985 2.43476 2.18154 2.85399 2.05821 2.05996 2.85958 2.06308 2.05714 2.65597 2.64934 2.78447 2.06449 2.06731 2.06299 2.06466 2.06665 2.06392 2.62312 2.04509 2.63224 2.04774 2.72602 2.64249 2.04779 2.63224 2.04745 2.04818 1.97955 2.05888 2.04483 1.89561 1.71570 1.72493 2.14843 2.15716 2.00017 1.93955 1.90810 1.82385 1.90169 1.96215 1.96019 1.90224 1.94701 1.88900 1.80522 1.95979 1.95310 1.90240 2.08562 2.10412 2.09345 1.93389 1.90114 1.93649 1.89159 1.90515 1.89461 1.94686 1.89730 1.93411 1.88810 1.90201 1.89418 2.09338 2.09627 2.09354 2.09752 2.10205 2.08361 2.10729 2.09786 2.07803 2.10098 2.08697 2.09524 2.09654 2.08675 2.09989 2.09234 2.09469 2.09615 3.14325 3.14132 3.09036 0.76483 -1.02045 -0.76116 1.52201 -2.98236 -1.11342 3.04469 1.11733 1.90484 -2.27446 -0.24335 -1.31574 0.84879 2.86526 3.09641 3.13473 -0.00566 1.00349 3.08280 -1.11578 -1.01371 1.06561 -3.13298 3.11653 -1.08735 0.99725 1.15376 -3.04898 -0.96876 -0.97030 1.11014 -3.09282 -3.11632 -1.03588 1.04434 -0.00071 3.14134 -3.14151 0.00055 0.00066 -3.14028 3.14146 0.00052 0.01142 -3.13136 -3.12937 0.01103 0.00043 -3.14087 3.14156 0.00026 -0.00032 3.14119 3.14063 -0.00105 -0.00008 -3.14141 3.14122 -0.00011 0.00003 3.14136 -3.14148 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000554 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.278168e-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 1.9367 1.5903 1.5987 1.6614 1.4815 1.4719 1.4022 1.2884 1.1544 1.5103 1.0892 1.0901 1.5132 1.0917 1.0886 1.4055 1.402 1.4735 1.0925 1.094 1.0917 1.0926 1.0936 1.0922 1.3881 1.0822 1.3929 1.0836 1.4425 1.3983 1.0836 1.3929 1.0835 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 113.4197 117.9644 117.1598 108.611 98.303 98.8319 123.097 123.5976 114.6025 111.1281 109.3273 104.4991 108.9589 112.4218 112.3102 108.9896 111.5548 108.232 103.4315 112.288 111.9048 108.9994 119.4972 120.5569 119.9458 110.8033 108.9273 110.9534 108.3805 109.157 108.5528 111.546 108.7088 110.8164 108.1797 108.977 108.5286 119.9415 120.1071 119.9514 120.1788 120.4389 119.3822 120.7395 120.198 119.0624 120.3773 119.5744 120.0483 120.1228 119.562 120.3152 119.8823 120.0169 120.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 180.0952 -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 16 177.0646 43.8225 -58.468 -43.6088 87.2065 -170.8746 -63.7936 174.449 64.0187 109.1311 -130.3251 -13.9519 -75.3942 48.6238 164.1593 177.4099 179.6094 -0.3224 57.4969 176.6326 -63.9285 -58.0806 61.0551 -179.506 178.5658 -62.2985 57.1404 66.1036 -174.6962 -55.5074 -55.5959 63.6044 -177.2069 -178.5547 -59.3545 59.8343 -0.0412 179.9857 -179.9955 0.0315 0.038 -179.9241 179.9926 0.0305 0.6596 -179.4078 -179.2945 0.6381 0.0246 -179.9584 179.9977 0.0147 -0.0181 179.9768 179.9444 -0.0607 -0.0045 -179.9895 179.9785 -0.0066 0.0012 179.9862 -179.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0338799699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.940182 0.000000 2.954375 1.594339 0.000000 3.042868 1.602254 2.598166 0.000000 3.078144 1.662017 2.466728 2.478653 0.000000 3.528327 2.569229 3.772789 2.892595 1.408270 0.000000 6.080884 4.849516 4.995211 5.493169 3.249733 3.448465 0.000000 4.367303 2.686957 1.478493 3.091154 2.983002 4.282305 4.786036 0.000000 3.515895 2.688206 3.446752 1.468891 3.905872 4.234088 6.959752 3.970112 0.000000 5.702074 4.973854 6.086638 5.091124 3.625668 2.404950 3.562635 6.373398 6.339080 0.000000 5.160821 3.602377 2.441655 4.295939 3.291137 4.606115 3.983120 1.512361 5.372267 6.376508 0.000000 4.227681 3.327138 3.381335 2.466020 4.671287 5.337783 7.585124 3.665005 1.515120 7.551069 5.174966 0.000000 5.691541 5.248524 6.596336 5.156442 4.246087 2.846721 4.910202 7.047177 6.177514 1.407265 7.301397 7.548909 0.000000 6.985274 6.198833 7.151370 6.357395 4.708690 3.667707 3.598250 7.282140 7.648785 1.404200 7.050052 8.800314 2.430062 0.000000 4.688607 3.722144 4.682073 4.052480 2.223681 1.292840 2.608373 4.955781 5.432899 1.473428 4.933366 6.487099 2.500238 2.491896 0.000000 6.952978 6.618253 7.984282 6.445811 5.631705 4.235618 5.961171 8.411815 7.366102 2.421113 8.638080 8.781272 1.389884 2.793916 3.772029 0.000000 8.045896 7.395685 8.451111 7.441528 5.991268 4.827901 4.946374 8.613255 8.635872 2.424321 8.432180 9.877179 2.798300 1.394108 3.771382 2.419929 0.000000 8.035176 7.578223 8.818874 7.482606 6.379590 5.057612 5.980589 9.115709 8.515515 2.798424 9.142897 9.871998 2.420189 2.417395 4.271840 1.399932 1.395271 0.000000 5.346949 4.184537 4.679442 4.727181 2.522913 2.376776 1.162828 4.684112 6.188717 2.515444 4.235898 6.995501 3.804502 2.876676 1.445550 4.936448 4.270583 5.127903 0.000000 4.900450 3.407365 2.045658 3.653177 4.008054 5.288705 5.829110 1.091231 4.178463 7.428136 2.174894 3.465424 8.042095 8.356723 6.025077 9.404041 9.677751 10.149383 5.771210 0.000000 4.605427 2.721893 2.108342 2.585522 2.842396 3.917566 4.675552 1.091889 3.527018 5.894707 2.174885 3.406524 6.510468 6.813513 4.573298 7.834763 8.091654 8.543725 4.443007 1.774451 0.000000 3.023864 2.864234 3.829292 2.090914 4.223817 4.430145 7.419674 4.665884 1.093611 6.523754 6.014267 2.178080 6.207790 7.894271 5.699107 7.355166 8.822800 8.590290 6.579134 4.891352 4.383407 0.000000 4.413268 3.520119 4.356727 2.025760 4.444861 4.519661 7.301354 4.665408 1.090794 6.347449 6.030298 2.171286 6.065361 7.626552 5.624076 7.141248 8.505278 8.295315 6.476534 4.898351 4.009452 1.776386 0.000000 5.257942 4.012780 2.669784 4.965020 3.876700 5.245536 4.525296 2.157184 5.954180 7.059545 1.093709 5.652694 7.986151 7.724827 5.598532 9.334414 9.117359 9.843409 4.859923 2.521870 3.079363 6.472815 6.732435 0.000000 6.190685 4.530953 3.386817 4.970922 4.146253 5.361035 4.341738 2.137091 5.984896 6.939714 1.094949 5.668143 7.924055 7.490279 5.560161 9.216836 8.852778 9.634627 4.746612 2.501969 2.520593 6.745723 6.529214 1.775262 0.000000 5.018486 3.476441 2.742433 4.253709 2.681526 3.881026 2.900772 2.160393 5.526612 5.437340 1.093000 5.622351 6.457208 6.032037 4.012269 7.765268 7.421627 8.189309 3.185150 3.081393 2.509974 6.114316 6.121287 1.780660 1.776265 0.000000 3.785457 3.094434 2.836675 2.793355 4.589752 5.451772 7.521977 3.349244 2.170189 7.790952 4.809956 1.093760 7.878878 9.035359 6.614991 9.169965 10.180720 10.244003 7.010863 3.042026 3.430226 2.516050 3.084455 5.091867 5.406425 5.343440 0.000000 4.960490 4.323616 4.423678 3.399311 5.709399 6.277516 8.657460 4.712220 2.137853 8.432634 6.223991 1.094553 8.306491 9.708467 7.450722 9.474699 10.723660 10.622025 8.035804 4.394059 4.450469 2.526327 2.489229 6.666421 6.670885 6.708382 1.772667 0.000000 4.932549 3.653809 3.451120 2.695438 4.726769 5.465870 7.329332 3.271263 2.159032 7.586585 4.752918 1.093551 7.720580 8.741465 6.486932 8.956644 9.850515 9.949754 6.842764 2.985338 2.855070 3.081911 2.523303 5.346472 5.057479 5.272602 1.779024 1.776179 0.000000 4.905979 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2.717877 2.144295 3.876499 3.397503 4.149961 7.622908 6.179706 5.256399 5.226307 7.841461 7.864743 6.450434 7.123666 7.457500 7.065924 0.000000 7.279288 6.377115 7.091953 6.693991 4.766079 3.991036 2.900016 7.136367 8.061177 2.163113 6.710396 9.104773 3.411807 1.083617 2.708229 3.872232 2.143729 3.391421 2.504378 8.217051 6.745794 8.366835 8.096809 7.348613 7.084756 5.655234 9.281545 10.060908 8.978968 4.310633 0.000000 7.250167 7.097349 8.541168 6.845159 6.289367 4.888149 6.952585 9.084716 7.565202 3.399228 9.461384 9.041851 2.141469 3.872298 4.639817 1.083643 3.398097 2.155728 5.895809 10.022037 8.493497 7.434426 7.258359 10.155535 10.072578 8.652490 9.482416 9.617833 9.314527 2.463246 4.955872 0.000000 9.008314 8.335218 9.278959 8.456156 6.848811 5.772632 5.357874 9.406312 9.671973 3.401465 9.112934 10.889961 3.877748 2.145525 4.633823 3.400571 1.083465 2.153521 4.882150 10.477347 8.910661 9.873602 9.528362 9.778689 9.475716 8.076796 11.187621 11.744360 10.831520 4.959961 2.459124 4.297167 0.000000 9.007941 8.633053 9.882740 8.527602 7.449253 6.117955 6.985304 10.223884 9.480539 3.880589 10.272892 10.875381 3.397835 3.396517 5.354048 2.155563 2.151570 1.083847 6.179918 11.247836 9.640572 9.504095 9.194584 10.975181 10.754958 9.321345 11.283697 11.568723 10.983911 4.289690 4.285077 2.483155 2.483380 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:2.0494,-1.4038,2.0784;1.9057,-.316,.4825;2.9576,.8756,.4329;1.9084,-1.0583,-.9335;.519,.5803,.298;-.6537,-.178,.1713;-1.4316,3.1641,.1729;3.0789,1.8003,-.7183;2.8277,-2.1555,-1.2762;-3.0379,.003,-.0624;2.5593,3.162,-.3226;4.2243,-1.644,-1.5552;-3.2169,-1.3905,-.1004;-4.1536,.8454,-.1683;-1.6909,.5815,.0862;-4.4915,-1.9218,-.2409;-5.4291,.3037,-.3092;-5.6017,-1.078,-.3458;-1.5458,2.0159,.1343;4.1437,1.8124,-.9473;2.5383,1.3817,-1.5673;2.8083,-2.8839,-.4632;2.3735,-2.5991,-2.1604;3.1006,3.5468,.5448;2.7071,3.8543,-1.1566;1.4934,3.1207,-.0902;4.6841,-1.223,-.658;4.8424,-2.4795,-1.8955;4.2094,-.8821,-2.3376;-2.3625,-2.0499,-.0197;-4.0331,1.9219,-.1421;-4.6227,-2.9971,-.2688;-6.2844,.9639,-.3897;-6.5944,-1.4991,-.4552; 0.5245577 0.1710214 0.1472774 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= 1.46D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 6.56D-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 -6.43398901e-01 -7.98230454e-01 -2.56744920e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 0.000149942 -0.000308499 -0.001924857 -0.000463192 -0.001410557 0.001859674 0.002740817 0.001724526 -0.000319616 -0.000537657 -0.001611905 0.002341516 0.001058133 0.003535382 0.000387348 0.002530069 -0.006415301 -0.001590323 0.004202878 0.017663803 0.004453411 -0.001986967 -0.001509970 -0.002211139 -0.000934591 0.003039856 -0.001036815 0.000936614 0.000111840 -0.000034349 0.000188300 -0.000190148 0.000178799 -0.000395343 0.000011166 -0.000392954 0.000507914 -0.000581472 -0.000279680 -0.000394781 0.001020644 0.000299457 -0.002829916 0.001607042 0.000662692 -0.000482524 -0.000422306 -0.000052891 0.000013954 0.000501929 0.000178296 -0.000430584 -0.000498494 -0.000113401 -0.003873988 -0.015204481 -0.003645735 0.001191157 -0.000310413 0.000334877 -0.000442020 -0.000498424 0.001049131 0.000031916 -0.000676955 -0.000986312 -0.000543704 -0.000991816 0.000818636 0.000235950 0.000363481 -0.000635993 0.000127050 0.000366544 0.000576915 -0.001010783 0.000181980 -0.000203457 0.000288586 0.000664496 -0.000549871 0.000547876 -0.000509981 0.000122070 -0.000008158 0.000488721 0.000722176 0.001120690 -0.000529929 -0.000331878 0.000531784 0.001033058 0.000239343 -0.000212774 -0.001080967 -0.000301723 -0.000755221 0.000790457 0.000347242 -0.001101426 -0.000353304 0.000039412 0.017663803 0.002724132 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1541.34044285863 -1541.34044682843 -0.000003969796 -1541.34044684821 -0.000000019782 -1541.34044685096 -0.000000002748 -1541.34044685311 -0.000000002155 -1541.34044685331 -0.000000000196 -1541.34044685331 0.000000000000 -1541.34044685332 -0.000000000014 -1541.34044685333 -0.000000000007 -1541.34044685 9 1.536953330845e+03 -7.039683929896e+03 2.256254500867e+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) PT38394.400S 2024-02-14T11:04:04.000 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 -0.230049 -0.000884 0.041218 -0.192445 0.356987 -0.498535 -0.228997 -0.110815 -0.078668 1.444707 -0.612531 -0.530621 0.400353 -0.984177 0.805212 -0.584914 -0.562540 -0.114972 -1.029051 0.201262 0.200457 0.196791 0.194213 0.169656 0.172655 0.166784 0.177633 0.175413 0.169440 0.177987 0.183908 0.174804 0.174789 0.174930 -0.00000 -88.82179 -77.21735 -19.20948 -19.16901 -19.16839 -14.41125 -14.34845 -10.28014 -10.24572 -10.23436 -10.23362 -10.21299 -10.19300 -10.19042 -10.18732 -10.18520 -10.18492 -10.16135 -10.15964 -7.90977 -6.69761 -5.87435 -5.86643 -5.86610 -4.86023 -4.85966 -4.85754 -1.14275 -1.08202 -1.04960 -0.95094 -0.92241 -0.87116 -0.79290 -0.77525 -0.76604 -0.76292 -0.73580 -0.70270 -0.65960 -0.64250 -0.63477 -0.61268 -0.59522 -0.55318 -0.54705 -0.53162 -0.50849 -0.49780 -0.48506 -0.47601 -0.46540 -0.46250 -0.45449 -0.44470 -0.43517 -0.43071 -0.42428 -0.40907 -0.40453 -0.40122 -0.38968 -0.38362 -0.38069 -0.37498 -0.37238 -0.36697 -0.35872 -0.35764 -0.33975 -0.33456 -0.32892 -0.32712 -0.32222 -0.27187 -0.26629 -0.26305 -0.25680 -0.10012 -0.02772 -0.01708 -0.01057 0.00043 0.00912 0.01432 0.01761 0.02368 0.02849 0.02934 0.03108 0.03269 0.04022 0.04530 0.04723 0.04993 0.05335 0.05775 0.06261 0.06469 0.06764 0.07238 0.07607 0.07640 0.08002 0.08347 0.08564 0.08952 0.09174 0.09489 0.10008 0.10292 0.10605 0.10874 0.11456 0.11952 0.12246 0.12795 0.13175 0.13324 0.13677 0.14037 0.14249 0.14688 0.14883 0.15471 0.15796 0.16169 0.16505 0.16745 0.16811 0.17435 0.17643 0.17919 0.18368 0.18550 0.19036 0.19396 0.20018 0.20284 0.20605 0.21043 0.21103 0.21348 0.21630 0.21909 0.22683 0.22986 0.23141 0.23393 0.23729 0.23885 0.24182 0.24622 0.25067 0.25472 0.25692 0.25871 0.26225 0.26393 0.26603 0.27381 0.27651 0.28224 0.28389 0.28780 0.28953 0.29140 0.29979 0.30239 0.30580 0.31507 0.31625 0.32175 0.32312 0.32616 0.33482 0.33698 0.33962 0.34254 0.34984 0.35550 0.35826 0.36169 0.36823 0.37474 0.37857 0.38429 0.39694 0.40386 0.40942 0.42410 0.43023 0.43948 0.44998 0.45404 0.45785 0.46874 0.48423 0.50048 0.51375 0.51944 0.52127 0.53003 0.53210 0.53552 0.53878 0.54947 0.55617 0.56329 0.56417 0.57333 0.57612 0.58258 0.59003 0.60012 0.60391 0.60635 0.61507 0.62447 0.63249 0.63634 0.64573 0.64868 0.65594 0.66092 0.67122 0.68096 0.68328 0.68933 0.69810 0.70086 0.70502 0.71483 0.71524 0.72350 0.72628 0.73123 0.73605 0.74637 0.75330 0.75912 0.76061 0.78221 0.78400 0.78883 0.79513 0.82632 0.82905 0.83347 0.83969 0.84846 0.85564 0.86325 0.86664 0.87020 0.87547 0.88681 0.89546 0.89885 0.90213 0.92085 0.92641 0.93802 0.94311 0.95624 0.96542 0.96863 0.97507 0.98048 0.98841 0.99670 1.00337 1.01111 1.01980 1.02979 1.03362 1.04245 1.05079 1.05824 1.07093 1.07515 1.08103 1.08704 1.10669 1.11314 1.12211 1.12309 1.14100 1.15218 1.19232 1.19830 1.21621 1.22448 1.23724 1.25470 1.26141 1.28029 1.28415 1.29184 1.31235 1.32184 1.35594 1.37418 1.42325 1.43131 1.44990 1.46449 1.47719 1.48589 1.48782 1.49604 1.50811 1.51077 1.52025 1.52352 1.53777 1.54836 1.56052 1.56243 1.56541 1.57616 1.58571 1.59232 1.60174 1.61684 1.62769 1.63943 1.64486 1.64815 1.65270 1.65482 1.66692 1.66795 1.67517 1.69018 1.70659 1.71187 1.71529 1.72354 1.73361 1.74111 1.75379 1.77306 1.78014 1.79727 1.80570 1.80847 1.81784 1.82626 1.83808 1.84071 1.87387 1.88014 1.90244 1.90823 1.91705 1.92284 1.93522 1.93661 1.94874 1.96262 1.96809 1.97628 1.98503 1.99562 2.00827 2.01978 2.03099 2.04737 2.05729 2.07312 2.07702 2.08707 2.10112 2.11679 2.12879 2.15176 2.18457 2.19021 2.19690 2.27117 2.28385 2.28834 2.30053 2.32268 2.32665 2.33492 2.36382 2.39617 2.41206 2.41557 2.43037 2.45004 2.46314 2.47489 2.49159 2.49898 2.50308 2.52019 2.57863 2.58828 2.59560 2.60192 2.60316 2.63389 2.63537 2.64042 2.65392 2.65519 2.65660 2.65826 2.66927 2.70177 2.70596 2.71316 2.71660 2.74021 2.75508 2.75935 2.76582 2.77959 2.79480 2.79719 2.79829 2.80805 2.81223 2.82898 2.84127 2.84757 2.85212 2.87429 2.87987 2.88349 2.88998 2.90472 2.91683 2.92482 2.92718 2.95531 3.00210 3.00844 3.02216 3.04080 3.07129 3.07506 3.08378 3.11868 3.13216 3.14603 3.15050 3.21549 3.24502 3.26440 3.27857 3.29620 3.34672 3.37328 3.39256 3.44555 3.48052 3.52739 3.54781 3.63113 3.66213 3.77597 3.81069 3.81224 3.81743 3.82562 3.83853 3.83954 3.88369 3.94827 3.97126 3.98600 3.99569 4.02873 4.05454 4.13046 4.15960 4.22478 4.23255 4.27280 4.39080 4.59251 4.74315 4.83682 5.01312 5.05414 5.07433 5.08618 5.16841 5.19029 5.42283 5.46852 5.66799 7.23961 7.97598 13.96641 13.99686 14.03823 17.35879 17.36658 17.49637 23.61004 23.83890 23.84540 23.85697 23.93817 23.94605 23.97724 23.98696 24.05025 24.09462 24.18362 24.39821 35.55462 35.87017 49.88683 49.90703 49.93159 163.36211 189.17528 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 -0.230830 0.019999 0.034403 -0.203910 0.362706 -0.520690 -0.233580 -0.109514 -0.076000 1.439023 -0.608805 -0.527677 0.396923 -0.982885 0.832854 -0.581923 -0.558316 -0.114936 -1.038704 0.201773 0.198950 0.195750 0.193445 0.169596 0.172786 0.166687 0.177002 0.175009 0.168692 0.176971 0.182954 0.174053 0.174054 0.174142 -0.00000 -5.56415688e-01 -8.16564294e-01 -2.56935843e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4143 -2.0755 -6.5307 6.9970 -89.5381 -127.5491 -134.4244 7.2994 -15.0066 3.6361 27.6324 -10.3786 -17.2539 7.2994 -15.0066 3.6361 -82.5992 -66.5785 -27.3289 33.9088 -16.8427 -69.7786 22.7918 5.4554 -28.9493 9.5375 -6133.1608 -2221.7654 -818.1552 81.7878 -90.6911 139.3702 22.1831 -84.2787 25.4122 -1360.0329 -1443.6699 -474.3003 44.8509 -52.8378 -6.6777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1541.3404469 2.079E-9 3.914E-6 21.8063435,-6.7777069,-15.0286366,-1.3011653,10.1807778,-2.3056917 C01 [X(C12H15N2O3P1S1)] 0.6145556 1.4226521 -2.2751617 0.000000095 -0.000000933 -0.000012000 -0.000002652 0.000012109 0.000020484 -0.000001681 -0.000003793 0.000003348 0.000002527 0.000004103 -0.000007121 0.000005015 -0.000004597 -0.000002175 0.000004750 0.000000991 -0.000000454 0.000001567 0.000003003 0.000005562 -0.000002061 -0.000003999 -0.000007313 -0.000002258 -0.000004075 -0.000004204 -0.000000754 0.000003959 0.000000535 0.000001301 -0.000000378 0.000006027 0.000000228 -0.000005180 -0.000001657 -0.000000847 -0.000000561 -0.000001455 -0.000000106 0.000001599 0.000001299 -0.000009182 0.000004253 0.000004297 -0.000000327 0.000003294 -0.000001380 0.000000267 -0.000001757 0.000000539 0.000001936 0.000003282 -0.000000397 0.000000882 -0.000007906 -0.000000621 0.000000631 -0.000000879 0.000003033 0.000001402 -0.000002396 0.000001487 -0.000000818 0.000000830 -0.000002871 -0.000000969 -0.000001238 -0.000004901 0.000000834 -0.000001002 0.000003730 0.000000102 -0.000004144 0.000003163 0.000000178 0.000000017 0.000003336 -0.000000528 -0.000000411 -0.000002804 -0.000000517 0.000000768 -0.000004763 -0.000000842 -0.000002591 -0.000002243 -0.000000571 0.000002947 -0.000001560 0.000001173 -0.000000925 0.000003114 -0.000000480 0.000002954 -0.000002719 0.000001104 0.000000701 0.000001802 0.000000599 0.000001955 -0.000001118 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:-1.8326,1.0103,2.5483;-1.8567,.3971,.7114;-3.0542,-.5998,.3934;-1.7871,1.4968,-.447;-.6004,-.5721,.2189;.658,.046,.2433;.9985,-3.2342,-.7048;-3.3126,-1.1488,-.9582;-2.5628,2.7475,-.4304;2.9949,-.3466,-.1531;-2.9664,-2.6188,-.9752;-4.0181,2.5037,-.766;3.3513,.9714,.1806;3.9907,-1.2538,-.5414;1.5872,-.7786,-.0985;4.6813,1.3647,.1246;5.3229,-.8505,-.5949;5.6716,.4565,-.2629;1.2591,-2.1423,-.4353;-4.3737,-.9699,-1.1268;-2.7366,-.5795,-1.6878;-2.4362,3.215,.548;-2.0698,3.3609,-1.1826;-3.5385,-3.1609,-.2188;-3.216,-3.0307,-1.9575;-1.9004,-2.7709,-.7955;-4.5135,1.9091,.0052;-4.5288,3.4683,-.8338;-4.1145,1.9916,-1.7259;2.5906,1.6799,.4814;3.7329,-2.2732,-.8031;4.9496,2.3821,.3838;6.0845,-1.56,-.896;6.7083,.7698,-.3044; Gaussian 16 GINC-GARGANTA APULGAR Optimization Phoxim CONF101 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:-1.8326,1.0103,2.5483;-1.8567,.3971,.7114;-3.0542,-.5998,.3934;-1.7871,1.4968,-.447;-.6004,-.5721,.2189;.658,.046,.2433;.9985,-3.2342,-.7048;-3.3126,-1.1488,-.9582;-2.5628,2.7475,-.4304;2.9949,-.3466,-.1531;-2.9664,-2.6188,-.9752;-4.0181,2.5037,-.766;3.3513,.9714,.1806;3.9907,-1.2538,-.5414;1.5872,-.7786,-.0985;4.6813,1.3647,.1246;5.3229,-.8505,-.5949;5.6716,.4565,-.2629;1.2591,-2.1423,-.4353;-4.3737,-.9699,-1.1268;-2.7366,-.5795,-1.6878;-2.4362,3.215,.548;-2.0698,3.3609,-1.1826;-3.5385,-3.1609,-.2188;-3.216,-3.0307,-1.9575;-1.9004,-2.7709,-.7955;-4.5135,1.9091,.0052;-4.5288,3.4683,-.8338;-4.1145,1.9916,-1.7259;2.5906,1.6799,.4814;3.7329,-2.2732,-.8031;4.9496,2.3821,.3838;6.0845,-1.56,-.896;6.7083,.7698,-.3044; Optimization Phoxim CONF101 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/CONF101/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 1.9367 1.5903 1.5987 1.6614 1.4815 1.4719 1.4022 1.2884 1.1544 1.5103 1.0892 1.0901 1.5132 1.0917 1.0886 1.4055 1.402 1.4735 1.0925 1.094 1.0917 1.0926 1.0936 1.0922 1.3881 1.0822 1.3929 1.0836 1.4425 1.3983 1.0836 1.3929 1.0835 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 113.4197 117.9644 117.1598 108.611 98.303 98.8319 123.097 123.5976 114.6025 111.1281 109.3273 104.4991 108.9589 112.4218 112.3102 108.9896 111.5548 108.232 103.4315 112.288 111.9048 108.9994 119.4972 120.5569 119.9458 110.8033 108.9273 110.9534 108.3805 109.157 108.5528 111.546 108.7088 110.8164 108.1797 108.977 108.5286 119.9415 120.1071 119.9514 120.1788 120.4389 119.3822 120.7395 120.198 119.0624 120.3773 119.5744 120.0483 120.1228 119.562 120.3152 119.8823 120.0169 120.1008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 180.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9856 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 34 177.0646 43.8225 -58.468 -43.6088 87.2065 -170.8746 -63.7936 174.449 64.0187 109.1311 -130.3251 -13.9519 -75.3942 48.6238 164.1593 177.4099 179.6094 -0.3224 57.4969 176.6326 -63.9285 -58.0806 61.0551 -179.506 178.5658 -62.2985 57.1404 66.1036 -174.6962 -55.5074 -55.5959 63.6044 -177.2069 -178.5547 -59.3545 59.8343 -0.0412 179.9857 -179.9955 0.0315 0.038 -179.9241 179.9926 0.0305 0.6596 -179.4078 -179.2945 0.6381 0.0246 -179.9584 179.9977 0.0147 -0.0181 179.9768 179.9444 -0.0607 -0.0045 -179.9895 179.9785 -0.0066 0.0012 179.9862 -179.9937 -0.0086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00283 0.00287 0.00372 0.00400 0.00650 0.00930 0.01103 0.01588 0.01690 0.01790 0.01997 0.02228 0.02311 0.02502 0.02727 0.02831 0.02843 0.04221 0.04266 0.04314 0.04398 0.04416 0.04431 0.04470 0.05438 0.06022 0.06240 0.07464 0.08085 0.09165 0.09302 0.10105 0.10786 0.11513 0.11617 0.11965 0.12176 0.12190 0.12227 0.12415 0.12485 0.12759 0.12916 0.13097 0.13407 0.14921 0.15769 0.16430 0.16608 0.17315 0.17808 0.17925 0.19230 0.19390 0.19521 0.19913 0.21354 0.23120 0.24003 0.24709 0.25457 0.26638 0.27077 0.28331 0.29960 0.31123 0.31518 0.32290 0.33522 0.33535 0.33608 0.33687 0.33812 0.33900 0.34016 0.34353 0.34451 0.35046 0.35100 0.35225 0.35772 0.35868 0.35965 0.36259 0.36756 0.38878 0.41218 0.41259 0.42550 0.45894 0.46106 0.47140 0.50338 0.70070 1.20742 Angle between quadratic step and forces= 72.95 degrees. 1 2 0.00013540 0.00000001 0.00000001 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 3.65982 3.00519 3.02119 3.13956 2.79972 2.78145 2.64986 2.43476 2.18154 2.85400 2.05821 2.05997 2.85958 2.06308 2.05714 2.65597 2.64934 2.78447 2.06449 2.06731 2.06299 2.06466 2.06664 2.06392 2.62312 2.04509 2.63224 2.04774 2.72601 2.64249 2.04779 2.63223 2.04745 2.04817 1.97955 2.05887 2.04482 1.89562 1.71571 1.72494 2.14845 2.15719 2.00019 1.93955 1.90812 1.82385 1.90169 1.96213 1.96018 1.90223 1.94700 1.88901 1.80522 1.95980 1.95311 1.90240 2.08562 2.10411 2.09345 1.93388 1.90114 1.93650 1.89160 1.90515 1.89460 1.94685 1.89733 1.93411 1.88809 1.90201 1.89418 2.09337 2.09626 2.09355 2.09752 2.10206 2.08361 2.10730 2.09785 2.07803 2.10098 2.08697 2.09524 2.09654 2.08675 2.09990 2.09234 2.09469 2.09615 3.14325 3.14134 3.09036 0.76485 -1.02046 -0.76112 1.52204 -2.98232 -1.11341 3.04471 1.11734 1.90470 -2.27460 -0.24351 -1.31588 0.84864 2.86512 3.09639 3.13477 -0.00563 1.00351 3.08282 -1.11576 -1.01370 1.06561 -3.13297 3.11656 -1.08731 0.99729 1.15373 -3.04902 -0.96879 -0.97033 1.11011 -3.09284 -3.11637 -1.03593 1.04431 -0.00072 3.14134 -3.14151 0.00055 0.00066 -3.14027 3.14146 0.00053 0.01151 -3.13126 -3.12928 0.01114 0.00043 -3.14087 3.14155 0.00026 -0.00032 3.14119 3.14062 -0.00106 -0.00008 -3.14141 3.14122 -0.00011 0.00002 3.14135 -3.14148 -0.00015 -0.00001 0.00001 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0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00004 -0.00001 -0.00000 0.00003 0.00000 0.00002 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 -0.00003 -0.00010 -0.00006 -0.00009 -0.00002 -0.00003 -0.00002 0.00021 0.00021 0.00023 0.00019 0.00020 0.00019 0.00006 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00007 -0.00006 -0.00006 0.00006 0.00006 0.00004 0.00005 0.00005 0.00003 0.00007 0.00007 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 3.65976 3.00521 3.02121 3.13960 2.79975 2.78144 2.64986 2.43475 2.18154 2.85399 2.05821 2.05996 2.85958 2.06308 2.05714 2.65597 2.64934 2.78448 2.06449 2.06731 2.06299 2.06466 2.06665 2.06392 2.62312 2.04509 2.63224 2.04774 2.72603 2.64249 2.04779 2.63224 2.04745 2.04818 1.97957 2.05888 2.04483 1.89561 1.71569 1.72492 2.14844 2.15715 2.00017 1.93955 1.90808 1.82384 1.90169 1.96216 1.96018 1.90225 1.94703 1.88900 1.80522 1.95979 1.95309 1.90240 2.08561 2.10412 2.09345 1.93389 1.90116 1.93648 1.89159 1.90515 1.89461 1.94686 1.89730 1.93412 1.88810 1.90201 1.89418 2.09338 2.09627 2.09354 2.09752 2.10206 2.08360 2.10729 2.09787 2.07803 2.10098 2.08697 2.09524 2.09654 2.08675 2.09989 2.09234 2.09469 2.09616 3.14324 3.14133 3.09033 0.76478 -1.02049 -0.76121 1.52198 -2.98242 -1.11343 3.04468 1.11732 1.90490 -2.27439 -0.24327 -1.31569 0.84884 2.86531 3.09644 3.13476 -0.00563 1.00347 3.08279 -1.11580 -1.01372 1.06560 -3.13299 3.11649 -1.08738 0.99722 1.15379 -3.04896 -0.96874 -0.97028 1.11015 -3.09281 -3.11630 -1.03586 1.04435 -0.00071 3.14135 -3.14151 0.00056 0.00066 -3.14029 3.14145 0.00051 0.01149 -3.13129 -3.12930 0.01110 0.00043 -3.14087 3.14155 0.00026 -0.00032 3.14119 3.14063 -0.00105 -0.00008 -3.14141 3.14121 -0.00012 0.00003 3.14136 -3.14148 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000665 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.974232e-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 1.9367 1.5903 1.5987 1.6614 1.4815 1.4719 1.4022 1.2884 1.1544 1.5103 1.0892 1.0901 1.5132 1.0917 1.0886 1.4055 1.402 1.4735 1.0925 1.094 1.0917 1.0926 1.0936 1.0922 1.3881 1.0822 1.3929 1.0836 1.4425 1.3983 1.0836 1.3929 1.0835 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 113.4197 117.9644 117.1598 108.611 98.303 98.8319 123.097 123.5976 114.6025 111.1281 109.3273 104.4991 108.9589 112.4218 112.3102 108.9896 111.5548 108.232 103.4315 112.288 111.9048 108.9994 119.4972 120.5569 119.9458 110.8033 108.9273 110.9534 108.3805 109.157 108.5528 111.546 108.7088 110.8164 108.1797 108.977 108.5286 119.9415 120.1071 119.9514 120.1788 120.4389 119.3822 120.7395 120.198 119.0624 120.3773 119.5744 120.0483 120.1228 119.562 120.3152 119.8823 120.0169 120.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 180.0952 -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 16 177.0646 43.8225 -58.468 -43.6088 87.2065 -170.8746 -63.7936 174.449 64.0187 109.1311 -130.3251 -13.9519 -75.3942 48.6238 164.1593 177.4099 179.6094 -0.3224 57.4969 176.6326 -63.9285 -58.0806 61.0551 -179.506 178.5658 -62.2985 57.1404 66.1036 -174.6962 -55.5074 -55.5959 63.6044 -177.2069 -178.5547 -59.3545 59.8343 -0.0412 179.9857 -179.9955 0.0315 0.038 -179.9241 179.9926 0.0305 0.6596 -179.4078 -179.2945 0.6381 0.0246 -179.9584 179.9977 0.0147 -0.0181 179.9768 179.9444 -0.0607 -0.0045 -179.9895 179.9785 -0.0066 0.0012 179.9862 -179.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 543 A 524 A 524 832 543 78 78 1705.1562374926 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 -0.0334829848 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.936692 0.000000 2.954326 1.590279 0.000000 3.034895 1.598744 2.589936 0.000000 3.073835 1.661383 2.460132 2.476247 0.000000 3.527941 2.581911 3.770964 2.925707 1.402246 0.000000 6.050887 4.831556 4.956789 5.496167 3.239811 3.431401 0.000000 4.375761 2.701310 1.481547 3.096425 3.012365 4.317106 4.795704 0.000000 3.524728 2.706785 3.482111 1.471879 3.910557 4.257449 6.967003 4.002789 0.000000 5.695882 4.983756 6.078929 5.133343 3.621455 2.402481 3.553600 6.409071 6.366960 0.000000 5.183691 3.629284 2.440695 4.313650 3.348557 4.660733 4.021464 1.510272 5.408964 6.432356 0.000000 4.241522 3.360289 3.450364 2.468367 4.702177 5.378142 7.621825 3.724921 1.513223 7.594767 5.233438 0.000000 5.699173 5.266358 6.598774 5.203144 4.242572 2.848464 4.899610 7.085187 6.205220 1.405478 7.357859 7.586256 0.000000 6.970195 6.203797 7.136661 6.399787 4.703299 3.662229 3.591973 7.315996 7.679291 1.401969 7.103023 8.849246 2.425139 0.000000 4.679788 3.728041 4.670751 4.084633 2.220085 1.288421 2.596967 4.988419 5.455819 1.473479 4.988992 6.529714 2.500444 2.489789 0.000000 6.959263 6.635209 7.985567 6.494951 5.626392 4.235522 5.949834 8.449465 7.395811 2.418606 8.692810 8.818724 1.388093 2.788655 3.770533 0.000000 8.033945 7.403374 8.438919 7.488925 5.985439 4.823644 4.939098 8.648360 8.669388 2.422628 8.484355 9.926437 2.794289 1.392921 3.769284 2.415870 0.000000 8.032561 7.591247 8.813893 7.533058 6.373955 5.055683 5.971117 9.152934 8.548767 2.796743 9.196684 9.916264 2.417704 2.414098 4.270201 1.398343 1.392917 0.000000 5.329128 4.179949 4.655156 4.745810 2.520205 2.368687 1.154423 4.707608 6.206301 2.513386 4.286442 7.038702 3.801522 2.874452 1.442544 4.931930 4.267173 5.123805 0.000000 4.887184 3.403399 2.046765 3.638349 4.025790 5.312976 5.845097 1.089160 4.193333 7.458703 2.173020 3.510358 8.071767 8.389680 6.051947 9.434508 9.711947 10.182739 5.794947 0.000000 4.613968 2.735677 2.105392 2.598457 2.863351 3.955229 4.686647 1.090087 3.560931 5.937945 2.172366 3.463742 6.554267 6.857534 4.610922 7.879735 8.137824 8.590735 4.469589 1.774044 0.000000 3.037436 2.881483 3.867657 2.088972 4.221441 4.439570 7.413420 4.698891 1.091735 6.532469 6.052619 2.175970 6.218068 7.903318 5.705639 7.366324 8.834001 8.602487 6.582071 4.906393 4.414424 0.000000 4.416004 3.523685 4.374928 2.023812 4.426216 4.523558 7.289547 4.683164 1.088589 6.360524 6.050008 2.168861 6.079206 7.644360 5.628849 7.160451 8.528454 8.319259 6.475011 4.905792 4.028146 1.775030 0.000000 5.288254 4.043940 2.677423 4.981371 3.940321 5.301783 4.563499 2.155557 5.992240 7.114016 1.092480 5.711145 8.043896 7.773687 5.653534 9.389569 9.165364 9.895078 4.909312 2.514479 3.076525 6.515799 6.754248 0.000000 6.208486 4.551996 3.385570 4.982145 4.197971 5.414614 4.401440 2.132965 6.012236 7.002529 1.093973 5.717714 7.982332 7.556456 5.621280 9.274839 8.917607 9.696473 4.809707 2.505393 2.512213 6.774564 6.539607 1.773136 0.000000 5.048024 3.508378 2.730936 4.283355 2.748392 3.944561 2.937083 2.156830 5.569993 5.500304 1.091688 5.683821 6.522060 6.088641 4.076554 7.827405 7.476932 8.248288 3.241517 3.077369 2.509496 6.158142 6.146261 1.779901 1.774415 0.000000 3.802879 3.137372 2.928287 2.794240 4.638304 5.502011 7.572229 3.423537 2.167466 7.841426 4.884239 1.092573 7.922412 9.089749 6.667230 9.211681 10.233791 10.291568 7.066168 3.096715 3.495171 2.512989 3.080592 5.167756 5.471459 5.419486 0.000000 4.974891 4.354295 4.497816 3.399077 5.732825 6.306795 8.688560 4.776206 2.132484 8.463020 6.285959 1.093621 8.328278 9.745063 7.482119 9.495853 10.759511 10.651040 8.070846 4.450600 4.508411 2.520440 2.485957 6.730955 6.724825 6.770306 1.770681 0.000000 4.943517 3.685155 3.511635 2.701348 4.764831 5.517251 7.382037 3.330887 2.158094 7.647477 4.810133 1.092181 7.772619 8.810798 6.544581 9.010219 9.920805 10.013170 6.901546 3.032679 2.917307 3.079590 2.520016 5.399299 5.107357 5.333784 1.778387 1.774259 0.000000 4.927947 4.634241 6.088313 4.478746 3.914356 2.541786 5.299954 6.702351 5.341223 2.161600 7.174933 6.775587 1.082216 3.407747 2.717877 2.144295 3.876499 3.397503 4.149961 7.622908 6.179706 5.256399 5.226307 7.841461 7.864743 6.450434 7.123666 7.457500 7.065924 0.000000 7.279288 6.377115 7.091953 6.693991 4.766079 3.991036 2.900016 7.136367 8.061177 2.163113 6.710396 9.104773 3.411807 1.083617 2.708229 3.872232 2.143729 3.391421 2.504378 8.217051 6.745794 8.366835 8.096809 7.348613 7.084756 5.655234 9.281545 10.060908 8.978968 4.310633 0.000000 7.250167 7.097349 8.541168 6.845159 6.289367 4.888149 6.952585 9.084716 7.565202 3.399228 9.461384 9.041851 2.141469 3.872298 4.639817 1.083643 3.398097 2.155728 5.895809 10.022037 8.493497 7.434426 7.258359 10.155535 10.072578 8.652490 9.482416 9.617833 9.314527 2.463246 4.955872 0.000000 9.008314 8.335218 9.278959 8.456156 6.848811 5.772632 5.357874 9.406312 9.671973 3.401465 9.112934 10.889961 3.877748 2.145525 4.633823 3.400571 1.083465 2.153521 4.882150 10.477347 8.910661 9.873602 9.528362 9.778689 9.475716 8.076796 11.187621 11.744360 10.831520 4.959961 2.459124 4.297167 0.000000 9.007941 8.633053 9.882740 8.527602 7.449253 6.117955 6.985304 10.223884 9.480539 3.880589 10.272892 10.875381 3.397835 3.396517 5.354048 2.155563 2.151570 1.083847 6.179918 11.247836 9.640572 9.504095 9.194584 10.975181 10.754958 9.321345 11.283697 11.568723 10.983911 4.289690 4.285077 2.483155 2.483380 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:2.0494,-1.4038,2.0784;1.9057,-.316,.4825;2.9576,.8756,.4329;1.9084,-1.0583,-.9335;.519,.5803,.298;-.6537,-.178,.1713;-1.4316,3.1641,.1729;3.0789,1.8003,-.7183;2.8277,-2.1555,-1.2762;-3.0379,.003,-.0624;2.5593,3.162,-.3226;4.2243,-1.644,-1.5552;-3.2169,-1.3905,-.1004;-4.1536,.8454,-.1683;-1.6909,.5815,.0862;-4.4915,-1.9218,-.2409;-5.4291,.3037,-.3092;-5.6017,-1.078,-.3458;-1.5458,2.0159,.1343;4.1437,1.8124,-.9473;2.5383,1.3817,-1.5673;2.8083,-2.8839,-.4632;2.3735,-2.5991,-2.1604;3.1006,3.5468,.5448;2.7071,3.8543,-1.1566;1.4934,3.1207,-.0902;4.6841,-1.223,-.658;4.8424,-2.4795,-1.8955;4.2094,-.8821,-2.3376;-2.3625,-2.0499,-.0197;-4.0331,1.9219,-.1421;-4.6227,-2.9971,-.2688;-6.2844,.9639,-.3897;-6.5944,-1.4991,-.4552; 0.5245577 0.1710214 0.1472774 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= 1.46D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 6.56D-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 -1541.34044685342 -1541.34044685 1 1.536953331328e+03 -7.039683929917e+03 2.256254500406e+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. 10518 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= 3.07D+02 9.27D+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= 7.36D+01 1.79D+00. 102 vectors produced by pass 2 Test12= 3.47D-14 1.00D-09 XBig12= 1.84D+00 9.15D-02. 102 vectors produced by pass 3 Test12= 3.47D-14 1.00D-09 XBig12= 1.07D-02 1.18D-02. 102 vectors produced by pass 4 Test12= 3.47D-14 1.00D-09 XBig12= 3.32D-05 3.75D-04. 91 vectors produced by pass 5 Test12= 3.47D-14 1.00D-09 XBig12= 5.49D-08 1.37D-05. 41 vectors produced by pass 6 Test12= 3.47D-14 1.00D-09 XBig12= 8.87D-11 7.54D-07. 3 vectors produced by pass 7 Test12= 3.47D-14 1.00D-09 XBig12= 1.15D-13 2.76D-08. 1 vectors produced by pass 8 Test12= 3.47D-14 1.00D-09 XBig12= 1.61D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 646 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.164 2.794 320.749 14.403 -10.619 225.336 369.152 -2.757 348.555 17.311 -16.908 240.368 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21499.700S 2024-02-14T11:22:09.000 -88.82179 -77.21735 -19.20948 -19.16901 -19.16839 -14.41125 -14.34845 -10.28014 -10.24572 -10.23436 -10.23362 -10.21299 -10.19300 -10.19042 -10.18732 -10.18520 -10.18492 -10.16135 -10.15964 -7.90978 -6.69761 -5.87435 -5.86643 -5.86610 -4.86023 -4.85966 -4.85754 -1.14275 -1.08202 -1.04960 -0.95094 -0.92241 -0.87116 -0.79290 -0.77525 -0.76604 -0.76292 -0.73580 -0.70270 -0.65960 -0.64250 -0.63477 -0.61268 -0.59522 -0.55318 -0.54705 -0.53162 -0.50849 -0.49780 -0.48506 -0.47601 -0.46540 -0.46250 -0.45449 -0.44470 -0.43517 -0.43071 -0.42428 -0.40907 -0.40453 -0.40122 -0.38968 -0.38362 -0.38069 -0.37498 -0.37238 -0.36697 -0.35872 -0.35764 -0.33975 -0.33456 -0.32892 -0.32712 -0.32222 -0.27187 -0.26629 -0.26305 -0.25680 -0.10012 -0.02772 -0.01708 -0.01057 0.00043 0.00912 0.01432 0.01761 0.02368 0.02849 0.02934 0.03108 0.03269 0.04022 0.04530 0.04723 0.04993 0.05335 0.05775 0.06261 0.06469 0.06764 0.07238 0.07607 0.07640 0.08002 0.08347 0.08564 0.08952 0.09174 0.09489 0.10008 0.10292 0.10605 0.10874 0.11456 0.11952 0.12246 0.12795 0.13175 0.13324 0.13677 0.14037 0.14249 0.14688 0.14883 0.15471 0.15796 0.16169 0.16505 0.16745 0.16811 0.17435 0.17643 0.17919 0.18368 0.18550 0.19036 0.19396 0.20018 0.20284 0.20605 0.21043 0.21103 0.21348 0.21630 0.21909 0.22683 0.22986 0.23141 0.23393 0.23729 0.23885 0.24182 0.24622 0.25067 0.25472 0.25692 0.25871 0.26225 0.26393 0.26603 0.27381 0.27651 0.28224 0.28389 0.28780 0.28953 0.29140 0.29979 0.30239 0.30580 0.31507 0.31625 0.32175 0.32312 0.32616 0.33482 0.33698 0.33962 0.34254 0.34984 0.35550 0.35826 0.36169 0.36823 0.37474 0.37857 0.38429 0.39694 0.40386 0.40942 0.42410 0.43023 0.43948 0.44998 0.45404 0.45785 0.46874 0.48423 0.50048 0.51375 0.51944 0.52127 0.53003 0.53210 0.53552 0.53878 0.54947 0.55617 0.56329 0.56417 0.57333 0.57612 0.58258 0.59003 0.60012 0.60391 0.60635 0.61507 0.62447 0.63249 0.63634 0.64573 0.64868 0.65594 0.66092 0.67122 0.68096 0.68328 0.68933 0.69810 0.70086 0.70502 0.71483 0.71524 0.72350 0.72628 0.73123 0.73605 0.74637 0.75330 0.75912 0.76061 0.78221 0.78400 0.78883 0.79513 0.82632 0.82905 0.83347 0.83969 0.84846 0.85564 0.86325 0.86664 0.87020 0.87547 0.88681 0.89546 0.89885 0.90213 0.92085 0.92641 0.93802 0.94311 0.95624 0.96542 0.96863 0.97507 0.98048 0.98841 0.99670 1.00337 1.01111 1.01980 1.02979 1.03362 1.04245 1.05079 1.05824 1.07093 1.07515 1.08103 1.08704 1.10669 1.11314 1.12211 1.12309 1.14100 1.15218 1.19232 1.19830 1.21621 1.22448 1.23724 1.25470 1.26141 1.28029 1.28415 1.29184 1.31235 1.32184 1.35594 1.37418 1.42325 1.43131 1.44990 1.46449 1.47719 1.48589 1.48782 1.49604 1.50811 1.51077 1.52025 1.52352 1.53777 1.54836 1.56052 1.56243 1.56541 1.57616 1.58571 1.59232 1.60174 1.61684 1.62769 1.63943 1.64486 1.64815 1.65270 1.65482 1.66692 1.66795 1.67517 1.69018 1.70659 1.71187 1.71529 1.72354 1.73361 1.74111 1.75379 1.77306 1.78014 1.79727 1.80570 1.80847 1.81784 1.82626 1.83808 1.84071 1.87387 1.88014 1.90244 1.90823 1.91705 1.92284 1.93522 1.93661 1.94874 1.96262 1.96809 1.97628 1.98503 1.99562 2.00827 2.01978 2.03099 2.04737 2.05729 2.07312 2.07702 2.08707 2.10112 2.11679 2.12879 2.15176 2.18457 2.19021 2.19690 2.27117 2.28385 2.28834 2.30053 2.32268 2.32665 2.33492 2.36382 2.39617 2.41206 2.41557 2.43037 2.45004 2.46314 2.47489 2.49159 2.49898 2.50308 2.52019 2.57863 2.58828 2.59560 2.60192 2.60316 2.63389 2.63537 2.64042 2.65392 2.65519 2.65660 2.65826 2.66927 2.70177 2.70596 2.71316 2.71660 2.74021 2.75508 2.75935 2.76582 2.77959 2.79480 2.79719 2.79829 2.80805 2.81223 2.82898 2.84127 2.84757 2.85212 2.87429 2.87987 2.88349 2.88998 2.90472 2.91683 2.92482 2.92718 2.95531 3.00210 3.00844 3.02216 3.04080 3.07129 3.07506 3.08378 3.11868 3.13216 3.14603 3.15050 3.21549 3.24502 3.26440 3.27857 3.29620 3.34672 3.37328 3.39256 3.44555 3.48052 3.52739 3.54781 3.63113 3.66213 3.77597 3.81069 3.81224 3.81743 3.82562 3.83853 3.83954 3.88369 3.94827 3.97126 3.98600 3.99569 4.02873 4.05454 4.13046 4.15960 4.22478 4.23255 4.27280 4.39080 4.59251 4.74315 4.83682 5.01312 5.05414 5.07433 5.08618 5.16841 5.19029 5.42283 5.46852 5.66799 7.23961 7.97598 13.96641 13.99686 14.03823 17.35879 17.36658 17.49637 23.61004 23.83890 23.84540 23.85697 23.93817 23.94605 23.97724 23.98696 24.05025 24.09462 24.18362 24.39821 35.55462 35.87017 49.88683 49.90703 49.93159 163.36211 189.17528 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 -0.230830 0.019999 0.034402 -0.203910 0.362706 -0.520690 -0.233580 -0.109514 -0.076000 1.439023 -0.608805 -0.527677 0.396923 -0.982885 0.832854 -0.581923 -0.558316 -0.114936 -1.038704 0.201773 0.198950 0.195750 0.193445 0.169596 0.172786 0.166687 0.177002 0.175009 0.168692 0.176971 0.182954 0.174053 0.174054 0.174142 -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 -0.230830 0.019999 0.034402 -0.203910 0.362706 -0.520690 -0.233580 0.291210 0.313195 1.439023 -0.099736 -0.006974 0.573894 -0.799931 0.832854 -0.407870 -0.384263 0.059206 -1.038704 0.00000 -5.56415832e-01 -8.16564148e-01 -2.56935834e+00 3.71164301e+02 2.79376251e+00 3.20748655e+02 1.44031961e+01 -1.06191442e+01 2.25336319e+02 -5.1719 0.0013 0.0016 0.0017 6.3947 14.4247 16.5475 28.9884 33.9674 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 13.3127 28.8850 33.8517 43.8530 49.7315 55.4041 69.9723 90.7491 115.7676 128.1697 136.4209 158.8486 184.9145 219.7030 231.3096 253.0434 271.0950 301.8943 307.1402 321.7962 344.0394 380.9787 406.4278 411.7387 416.9142 452.4369 475.8986 497.1610 501.2600 599.3316 629.3757 673.7415 689.9453 697.6877 748.0582 753.0752 766.4252 791.2525 819.7112 821.2498 845.7218 853.2623 917.8660 938.2063 949.8858 956.0814 994.8263 1000.3443 1011.8730 1017.9458 1020.6611 1040.2696 1069.7992 1109.4569 1109.6582 1113.4837 1175.9856 1179.1371 1182.8444 1207.6938 1310.3366 1311.1984 1318.1444 1334.2334 1360.8296 1389.7467 1392.9411 1411.4348 1413.8059 1464.0123 1470.1923 1470.5684 1474.6189 1479.6795 1497.9635 1507.0536 1523.1687 1600.9566 1626.6422 1640.7082 2314.7448 3035.2609 3035.8407 3071.3636 3081.5641 3102.4050 3103.4077 3108.9806 3113.0267 3139.0025 3143.1310 3177.1324 3184.6899 3191.5356 3200.6907 3207.9486 3.7295 7.2687 5.4895 4.4399 3.0501 2.5926 3.1880 4.5017 5.2792 10.6663 3.8155 3.4546 3.7893 4.1546 2.4384 1.6024 1.8440 3.0318 9.4942 6.4495 6.4348 5.1495 2.9075 6.9493 3.7803 6.7363 8.9552 4.3914 5.0343 9.0812 6.4566 8.3657 3.3212 2.1188 7.2558 6.4494 4.9747 2.1533 1.1393 1.1562 13.7767 1.2575 5.7660 4.6066 1.4142 4.5094 2.6287 1.3803 6.0998 4.1919 1.3194 3.7500 2.7565 2.0025 2.0239 1.6136 1.5818 1.6022 1.0944 1.1393 1.0987 1.0965 4.2446 5.5825 1.5117 1.2044 1.2069 1.2919 1.2719 1.0386 1.0454 2.2657 1.0548 1.0559 1.0823 1.0812 2.2156 6.2038 6.6971 6.7413 12.6923 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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/CONF101/op #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 CONF101 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 1705.1562374926 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 -0.0334829848 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.936692 0.000000 2.954326 1.590279 0.000000 3.034895 1.598744 2.589936 0.000000 3.073835 1.661383 2.460132 2.476247 0.000000 3.527941 2.581911 3.770964 2.925707 1.402246 0.000000 6.050887 4.831556 4.956789 5.496167 3.239811 3.431401 0.000000 4.375761 2.701310 1.481547 3.096425 3.012365 4.317106 4.795704 0.000000 3.524728 2.706785 3.482111 1.471879 3.910557 4.257449 6.967003 4.002789 0.000000 5.695882 4.983756 6.078929 5.133343 3.621455 2.402481 3.553600 6.409071 6.366960 0.000000 5.183691 3.629284 2.440695 4.313650 3.348557 4.660733 4.021464 1.510272 5.408964 6.432356 0.000000 4.241522 3.360289 3.450364 2.468367 4.702177 5.378142 7.621825 3.724921 1.513223 7.594767 5.233438 0.000000 5.699173 5.266358 6.598774 5.203144 4.242572 2.848464 4.899610 7.085187 6.205220 1.405478 7.357859 7.586256 0.000000 6.970195 6.203797 7.136661 6.399787 4.703299 3.662229 3.591973 7.315996 7.679291 1.401969 7.103023 8.849246 2.425139 0.000000 4.679788 3.728041 4.670751 4.084633 2.220085 1.288421 2.596967 4.988419 5.455819 1.473479 4.988992 6.529714 2.500444 2.489789 0.000000 6.959263 6.635209 7.985567 6.494951 5.626392 4.235522 5.949834 8.449465 7.395811 2.418606 8.692810 8.818724 1.388093 2.788655 3.770533 0.000000 8.033945 7.403374 8.438919 7.488925 5.985439 4.823644 4.939098 8.648360 8.669388 2.422628 8.484355 9.926437 2.794289 1.392921 3.769284 2.415870 0.000000 8.032561 7.591247 8.813893 7.533058 6.373955 5.055683 5.971117 9.152934 8.548767 2.796743 9.196684 9.916264 2.417704 2.414098 4.270201 1.398343 1.392917 0.000000 5.329128 4.179949 4.655156 4.745810 2.520205 2.368687 1.154423 4.707608 6.206301 2.513386 4.286442 7.038702 3.801522 2.874452 1.442544 4.931930 4.267173 5.123805 0.000000 4.887184 3.403399 2.046765 3.638349 4.025790 5.312976 5.845097 1.089160 4.193333 7.458703 2.173020 3.510358 8.071767 8.389680 6.051947 9.434508 9.711947 10.182739 5.794947 0.000000 4.613968 2.735677 2.105392 2.598457 2.863351 3.955229 4.686647 1.090087 3.560931 5.937945 2.172366 3.463742 6.554267 6.857534 4.610922 7.879735 8.137824 8.590735 4.469589 1.774044 0.000000 3.037436 2.881483 3.867657 2.088972 4.221441 4.439570 7.413420 4.698891 1.091735 6.532469 6.052619 2.175970 6.218068 7.903318 5.705639 7.366324 8.834001 8.602487 6.582071 4.906393 4.414424 0.000000 4.416004 3.523685 4.374928 2.023812 4.426216 4.523558 7.289547 4.683164 1.088589 6.360524 6.050008 2.168861 6.079206 7.644360 5.628849 7.160451 8.528454 8.319259 6.475011 4.905792 4.028146 1.775030 0.000000 5.288254 4.043940 2.677423 4.981371 3.940321 5.301783 4.563499 2.155557 5.992240 7.114016 1.092480 5.711145 8.043896 7.773687 5.653534 9.389569 9.165364 9.895078 4.909312 2.514479 3.076525 6.515799 6.754248 0.000000 6.208486 4.551996 3.385570 4.982145 4.197971 5.414614 4.401440 2.132965 6.012236 7.002529 1.093973 5.717714 7.982332 7.556456 5.621280 9.274839 8.917607 9.696473 4.809707 2.505393 2.512213 6.774564 6.539607 1.773136 0.000000 5.048024 3.508378 2.730936 4.283355 2.748392 3.944561 2.937083 2.156830 5.569993 5.500304 1.091688 5.683821 6.522060 6.088641 4.076554 7.827405 7.476932 8.248288 3.241517 3.077369 2.509496 6.158142 6.146261 1.779901 1.774415 0.000000 3.802879 3.137372 2.928287 2.794240 4.638304 5.502011 7.572229 3.423537 2.167466 7.841426 4.884239 1.092573 7.922412 9.089749 6.667230 9.211681 10.233791 10.291568 7.066168 3.096715 3.495171 2.512989 3.080592 5.167756 5.471459 5.419486 0.000000 4.974891 4.354295 4.497816 3.399077 5.732825 6.306795 8.688560 4.776206 2.132484 8.463020 6.285959 1.093621 8.328278 9.745063 7.482119 9.495853 10.759511 10.651040 8.070846 4.450600 4.508411 2.520440 2.485957 6.730955 6.724825 6.770306 1.770681 0.000000 4.943517 3.685155 3.511635 2.701348 4.764831 5.517251 7.382037 3.330887 2.158094 7.647477 4.810133 1.092181 7.772619 8.810798 6.544581 9.010219 9.920805 10.013170 6.901546 3.032679 2.917307 3.079590 2.520016 5.399299 5.107357 5.333784 1.778387 1.774259 0.000000 4.927947 4.634241 6.088313 4.478746 3.914356 2.541786 5.299954 6.702351 5.341223 2.161600 7.174933 6.775587 1.082216 3.407747 2.717877 2.144295 3.876499 3.397503 4.149961 7.622908 6.179706 5.256399 5.226307 7.841461 7.864743 6.450434 7.123666 7.457500 7.065924 0.000000 7.279288 6.377115 7.091953 6.693991 4.766079 3.991036 2.900016 7.136367 8.061177 2.163113 6.710396 9.104773 3.411807 1.083617 2.708229 3.872232 2.143729 3.391421 2.504378 8.217051 6.745794 8.366835 8.096809 7.348613 7.084756 5.655234 9.281545 10.060908 8.978968 4.310633 0.000000 7.250167 7.097349 8.541168 6.845159 6.289367 4.888149 6.952585 9.084716 7.565202 3.399228 9.461384 9.041851 2.141469 3.872298 4.639817 1.083643 3.398097 2.155728 5.895809 10.022037 8.493497 7.434426 7.258359 10.155535 10.072578 8.652490 9.482416 9.617833 9.314527 2.463246 4.955872 0.000000 9.008314 8.335218 9.278959 8.456156 6.848811 5.772632 5.357874 9.406312 9.671973 3.401465 9.112934 10.889961 3.877748 2.145525 4.633823 3.400571 1.083465 2.153521 4.882150 10.477347 8.910661 9.873602 9.528362 9.778689 9.475716 8.076796 11.187621 11.744360 10.831520 4.959961 2.459124 4.297167 0.000000 9.007941 8.633053 9.882740 8.527602 7.449253 6.117955 6.985304 10.223884 9.480539 3.880589 10.272892 10.875381 3.397835 3.396517 5.354048 2.155563 2.151570 1.083847 6.179918 11.247836 9.640572 9.504095 9.194584 10.975181 10.754958 9.321345 11.283697 11.568723 10.983911 4.289690 4.285077 2.483155 2.483380 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:2.0494,-1.4038,2.0784;1.9057,-.316,.4825;2.9576,.8756,.4329;1.9084,-1.0583,-.9335;.519,.5803,.298;-.6537,-.178,.1713;-1.4316,3.1641,.1729;3.0789,1.8003,-.7183;2.8277,-2.1555,-1.2762;-3.0379,.003,-.0624;2.5593,3.162,-.3226;4.2243,-1.644,-1.5552;-3.2169,-1.3905,-.1004;-4.1536,.8454,-.1683;-1.6909,.5815,.0862;-4.4915,-1.9218,-.2409;-5.4291,.3037,-.3092;-5.6017,-1.078,-.3458;-1.5458,2.0159,.1343;4.1437,1.8124,-.9473;2.5383,1.3817,-1.5673;2.8083,-2.8839,-.4632;2.3735,-2.5991,-2.1604;3.1006,3.5468,.5448;2.7071,3.8543,-1.1566;1.4934,3.1207,-.0902;4.6841,-1.223,-.658;4.8424,-2.4795,-1.8955;4.2094,-.8821,-2.3376;-2.3625,-2.0499,-.0197;-4.0331,1.9219,-.1421;-4.6227,-2.9971,-.2688;-6.2844,.9639,-.3897;-6.5944,-1.4991,-.4552; 0.5245577 0.1710214 0.1472774 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= 1.46D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 6.56D-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 -1541.34044685335 -1541.34044685 1 1.536953330647e+03 -7.039683930343e+03 2.256254501513e+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. PT282.800S 2024-02-14T11:22:26.000 -88.82179 -77.21735 -19.20948 -19.16901 -19.16839 -14.41125 -14.34845 -10.28014 -10.24572 -10.23436 -10.23362 -10.21299 -10.19300 -10.19042 -10.18732 -10.18520 -10.18492 -10.16135 -10.15964 -7.90978 -6.69761 -5.87435 -5.86643 -5.86610 -4.86023 -4.85966 -4.85754 -1.14275 -1.08202 -1.04960 -0.95094 -0.92241 -0.87116 -0.79290 -0.77525 -0.76604 -0.76292 -0.73580 -0.70270 -0.65960 -0.64250 -0.63477 -0.61268 -0.59522 -0.55318 -0.54705 -0.53162 -0.50849 -0.49780 -0.48506 -0.47601 -0.46540 -0.46250 -0.45449 -0.44470 -0.43517 -0.43071 -0.42428 -0.40907 -0.40453 -0.40122 -0.38968 -0.38362 -0.38069 -0.37498 -0.37238 -0.36697 -0.35872 -0.35764 -0.33974 -0.33456 -0.32892 -0.32712 -0.32222 -0.27187 -0.26629 -0.26305 -0.25680 -0.10012 -0.02772 -0.01708 -0.01057 0.00043 0.00912 0.01432 0.01761 0.02368 0.02849 0.02934 0.03108 0.03269 0.04022 0.04530 0.04723 0.04993 0.05335 0.05775 0.06261 0.06469 0.06764 0.07238 0.07607 0.07640 0.08002 0.08347 0.08564 0.08952 0.09174 0.09489 0.10008 0.10292 0.10605 0.10874 0.11456 0.11952 0.12246 0.12795 0.13175 0.13324 0.13677 0.14037 0.14249 0.14688 0.14883 0.15471 0.15796 0.16169 0.16505 0.16745 0.16811 0.17435 0.17643 0.17919 0.18368 0.18550 0.19036 0.19396 0.20018 0.20284 0.20605 0.21043 0.21103 0.21348 0.21630 0.21909 0.22683 0.22986 0.23141 0.23393 0.23729 0.23885 0.24182 0.24622 0.25067 0.25472 0.25692 0.25871 0.26225 0.26393 0.26603 0.27381 0.27651 0.28224 0.28389 0.28780 0.28953 0.29140 0.29979 0.30239 0.30580 0.31507 0.31625 0.32175 0.32312 0.32616 0.33482 0.33698 0.33962 0.34254 0.34984 0.35550 0.35826 0.36169 0.36823 0.37474 0.37857 0.38429 0.39694 0.40386 0.40942 0.42410 0.43023 0.43948 0.44998 0.45404 0.45785 0.46874 0.48423 0.50048 0.51375 0.51944 0.52127 0.53003 0.53210 0.53552 0.53878 0.54947 0.55617 0.56329 0.56417 0.57333 0.57612 0.58258 0.59003 0.60012 0.60391 0.60635 0.61507 0.62447 0.63249 0.63634 0.64573 0.64868 0.65594 0.66092 0.67122 0.68096 0.68328 0.68933 0.69810 0.70086 0.70502 0.71483 0.71524 0.72350 0.72628 0.73123 0.73605 0.74637 0.75330 0.75912 0.76061 0.78221 0.78400 0.78883 0.79513 0.82632 0.82905 0.83347 0.83969 0.84846 0.85564 0.86325 0.86664 0.87020 0.87547 0.88681 0.89546 0.89885 0.90213 0.92085 0.92641 0.93802 0.94311 0.95624 0.96542 0.96863 0.97507 0.98048 0.98841 0.99670 1.00337 1.01111 1.01980 1.02979 1.03362 1.04245 1.05079 1.05824 1.07093 1.07515 1.08103 1.08704 1.10669 1.11314 1.12211 1.12309 1.14100 1.15218 1.19232 1.19830 1.21621 1.22448 1.23724 1.25470 1.26141 1.28029 1.28415 1.29184 1.31235 1.32184 1.35594 1.37418 1.42325 1.43131 1.44990 1.46449 1.47719 1.48589 1.48782 1.49604 1.50811 1.51077 1.52025 1.52352 1.53777 1.54836 1.56052 1.56243 1.56541 1.57616 1.58571 1.59232 1.60174 1.61684 1.62769 1.63943 1.64486 1.64815 1.65270 1.65482 1.66692 1.66795 1.67517 1.69018 1.70659 1.71187 1.71529 1.72354 1.73361 1.74111 1.75379 1.77306 1.78014 1.79727 1.80570 1.80847 1.81784 1.82626 1.83808 1.84071 1.87387 1.88014 1.90244 1.90823 1.91705 1.92284 1.93522 1.93661 1.94874 1.96262 1.96809 1.97628 1.98503 1.99562 2.00827 2.01978 2.03099 2.04737 2.05729 2.07312 2.07702 2.08707 2.10112 2.11679 2.12879 2.15176 2.18457 2.19021 2.19690 2.27117 2.28385 2.28834 2.30053 2.32268 2.32665 2.33492 2.36382 2.39617 2.41206 2.41557 2.43037 2.45004 2.46314 2.47489 2.49159 2.49898 2.50308 2.52019 2.57863 2.58828 2.59560 2.60192 2.60316 2.63389 2.63537 2.64042 2.65392 2.65519 2.65660 2.65826 2.66927 2.70177 2.70596 2.71316 2.71660 2.74021 2.75508 2.75935 2.76582 2.77959 2.79480 2.79719 2.79829 2.80805 2.81223 2.82898 2.84127 2.84757 2.85212 2.87429 2.87987 2.88349 2.88998 2.90472 2.91683 2.92482 2.92718 2.95531 3.00210 3.00844 3.02216 3.04080 3.07129 3.07506 3.08378 3.11868 3.13216 3.14603 3.15050 3.21549 3.24502 3.26440 3.27857 3.29620 3.34672 3.37328 3.39256 3.44555 3.48052 3.52739 3.54781 3.63113 3.66213 3.77597 3.81069 3.81224 3.81743 3.82562 3.83853 3.83954 3.88369 3.94827 3.97126 3.98600 3.99569 4.02873 4.05454 4.13046 4.15960 4.22478 4.23255 4.27280 4.39080 4.59251 4.74315 4.83682 5.01312 5.05414 5.07433 5.08618 5.16841 5.19029 5.42283 5.46852 5.66799 7.23961 7.97598 13.96641 13.99686 14.03823 17.35879 17.36658 17.49637 23.61004 23.83890 23.84540 23.85697 23.93817 23.94605 23.97724 23.98696 24.05025 24.09462 24.18362 24.39821 35.55462 35.87017 49.88683 49.90703 49.93159 163.36211 189.17528 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 -0.230830 0.019999 0.034403 -0.203911 0.362706 -0.520690 -0.233580 -0.109514 -0.076000 1.439023 -0.608805 -0.527677 0.396923 -0.982885 0.832853 -0.581923 -0.558316 -0.114936 -1.038704 0.201773 0.198950 0.195750 0.193445 0.169596 0.172786 0.166687 0.177002 0.175009 0.168692 0.176971 0.182954 0.174053 0.174054 0.174142 -0.00000 -1.4143 -2.0755 -6.5307 6.9970 -89.5381 -127.5491 -134.4244 7.2994 -15.0066 3.6361 27.6324 -10.3786 -17.2539 7.2994 -15.0066 3.6361 -82.5992 -66.5785 -27.3289 33.9088 -16.8427 -69.7786 22.7918 5.4554 -28.9493 9.5375 -6133.1608 -2221.7655 -818.1552 81.7878 -90.6911 139.3702 22.1831 -84.2787 25.4122 -1360.0329 -1443.6699 -474.3003 44.8509 -52.8378 -6.6777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.3404469 RMSD=2.184e-09 Dipole=0.6145555,1.4226522,-2.2751616 Quadrupole=21.8063446,-6.7777075,-15.0286371,-1.3011639,10.1807783,-2.3056924 PG=C01 [X(C12H15N2O3P1S1)] 0 -1.8326268721 1.0103080144 2.5482730084 0 -1.856680816 0.3971384158 0.7113675846 0 -3.0541557847 -0.5998346647 0.3934293184 0 -1.787060659 1.4967971338 -0.447030098 0 -0.6003821194 -0.5720615441 0.2188651087 0 0.6580494963 0.0460397044 0.2432597011 0 0.9984890833 -3.2341785157 -0.7047801347 0 -3.3126348014 -1.1488054061 -0.9581630661 0 -2.5628053345 2.7475460955 -0.4304102269 0 2.9948587594 -0.3465837113 -0.1530779194 0 -2.9663910108 -2.6187528599 -0.975240909 0 -4.0180545511 2.5036579127 -0.7659877505 0 3.3512988659 0.97136587 0.1805810425 0 3.9907281823 -1.2537520807 -0.5414172052 0 1.5871802055 -0.7785571521 -0.0984786135 0 4.6813346857 1.3646544901 0.1246223986 0 5.3229416785 -0.8505428338 -0.5948695348 0 5.6715538212 0.456545477 -0.2628926489 0 1.2591308227 -2.1423367028 -0.4352606786 0 -4.3736920301 -0.9699497933 -1.126796667 0 -2.736602769 -0.5794724623 -1.6877775316 0 -2.4362243917 3.2150084494 0.5480279022 0 -2.0698345126 3.3608602479 -1.1826417357 0 -3.538462879 -3.1609425878 -0.2187505276 0 -3.216020664 -3.0307265112 -1.9574527069 0 -1.9003997795 -2.7708550849 -0.7954908274 0 -4.5134694632 1.9090586136 0.0052006613 0 -4.5288465033 3.4682831202 -0.8337827805 0 -4.1144915186 1.9916460902 -1.7258850387 0 2.5905626203 1.6798502535 0.4814475748 0 3.7328904423 -2.2732001478 -0.8030888006 0 4.9495700924 2.3820826255 0.3837975121 0 6.0844806578 -1.5599773477 -0.8959638015 0 6.7083021621 0.7698434398 -0.3043929988 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:-1.8326,1.0103,2.5483;-1.8567,.3971,.7114;-3.0542,-.5998,.3934;-1.7871,1.4968,-.447;-.6004,-.5721,.2189;.658,.046,.2433;.9985,-3.2342,-.7048;-3.3126,-1.1488,-.9582;-2.5628,2.7475,-.4304;2.9949,-.3466,-.1531;-2.9664,-2.6188,-.9752;-4.0181,2.5037,-.766;3.3513,.9714,.1806;3.9907,-1.2538,-.5414;1.5872,-.7786,-.0985;4.6813,1.3647,.1246;5.3229,-.8505,-.5949;5.6716,.4565,-.2629;1.2591,-2.1423,-.4353;-4.3737,-.9699,-1.1268;-2.7366,-.5795,-1.6878;-2.4362,3.215,.548;-2.0698,3.3609,-1.1826;-3.5385,-3.1609,-.2188;-3.216,-3.0307,-1.9575;-1.9004,-2.7709,-.7955;-4.5135,1.9091,.0052;-4.5288,3.4683,-.8338;-4.1145,1.9916,-1.7259;2.5906,1.6799,.4814;3.7329,-2.2732,-.8031;4.9496,2.3821,.3838;6.0845,-1.56,-.896;6.7083,.7698,-.3044; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/water/CONF101/op #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 CONF101 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 1705.1562374926 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 -0.0334829848 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.936692 0.000000 2.954326 1.590279 0.000000 3.034895 1.598744 2.589936 0.000000 3.073835 1.661383 2.460132 2.476247 0.000000 3.527941 2.581911 3.770964 2.925707 1.402246 0.000000 6.050887 4.831556 4.956789 5.496167 3.239811 3.431401 0.000000 4.375761 2.701310 1.481547 3.096425 3.012365 4.317106 4.795704 0.000000 3.524728 2.706785 3.482111 1.471879 3.910557 4.257449 6.967003 4.002789 0.000000 5.695882 4.983756 6.078929 5.133343 3.621455 2.402481 3.553600 6.409071 6.366960 0.000000 5.183691 3.629284 2.440695 4.313650 3.348557 4.660733 4.021464 1.510272 5.408964 6.432356 0.000000 4.241522 3.360289 3.450364 2.468367 4.702177 5.378142 7.621825 3.724921 1.513223 7.594767 5.233438 0.000000 5.699173 5.266358 6.598774 5.203144 4.242572 2.848464 4.899610 7.085187 6.205220 1.405478 7.357859 7.586256 0.000000 6.970195 6.203797 7.136661 6.399787 4.703299 3.662229 3.591973 7.315996 7.679291 1.401969 7.103023 8.849246 2.425139 0.000000 4.679788 3.728041 4.670751 4.084633 2.220085 1.288421 2.596967 4.988419 5.455819 1.473479 4.988992 6.529714 2.500444 2.489789 0.000000 6.959263 6.635209 7.985567 6.494951 5.626392 4.235522 5.949834 8.449465 7.395811 2.418606 8.692810 8.818724 1.388093 2.788655 3.770533 0.000000 8.033945 7.403374 8.438919 7.488925 5.985439 4.823644 4.939098 8.648360 8.669388 2.422628 8.484355 9.926437 2.794289 1.392921 3.769284 2.415870 0.000000 8.032561 7.591247 8.813893 7.533058 6.373955 5.055683 5.971117 9.152934 8.548767 2.796743 9.196684 9.916264 2.417704 2.414098 4.270201 1.398343 1.392917 0.000000 5.329128 4.179949 4.655156 4.745810 2.520205 2.368687 1.154423 4.707608 6.206301 2.513386 4.286442 7.038702 3.801522 2.874452 1.442544 4.931930 4.267173 5.123805 0.000000 4.887184 3.403399 2.046765 3.638349 4.025790 5.312976 5.845097 1.089160 4.193333 7.458703 2.173020 3.510358 8.071767 8.389680 6.051947 9.434508 9.711947 10.182739 5.794947 0.000000 4.613968 2.735677 2.105392 2.598457 2.863351 3.955229 4.686647 1.090087 3.560931 5.937945 2.172366 3.463742 6.554267 6.857534 4.610922 7.879735 8.137824 8.590735 4.469589 1.774044 0.000000 3.037436 2.881483 3.867657 2.088972 4.221441 4.439570 7.413420 4.698891 1.091735 6.532469 6.052619 2.175970 6.218068 7.903318 5.705639 7.366324 8.834001 8.602487 6.582071 4.906393 4.414424 0.000000 4.416004 3.523685 4.374928 2.023812 4.426216 4.523558 7.289547 4.683164 1.088589 6.360524 6.050008 2.168861 6.079206 7.644360 5.628849 7.160451 8.528454 8.319259 6.475011 4.905792 4.028146 1.775030 0.000000 5.288254 4.043940 2.677423 4.981371 3.940321 5.301783 4.563499 2.155557 5.992240 7.114016 1.092480 5.711145 8.043896 7.773687 5.653534 9.389569 9.165364 9.895078 4.909312 2.514479 3.076525 6.515799 6.754248 0.000000 6.208486 4.551996 3.385570 4.982145 4.197971 5.414614 4.401440 2.132965 6.012236 7.002529 1.093973 5.717714 7.982332 7.556456 5.621280 9.274839 8.917607 9.696473 4.809707 2.505393 2.512213 6.774564 6.539607 1.773136 0.000000 5.048024 3.508378 2.730936 4.283355 2.748392 3.944561 2.937083 2.156830 5.569993 5.500304 1.091688 5.683821 6.522060 6.088641 4.076554 7.827405 7.476932 8.248288 3.241517 3.077369 2.509496 6.158142 6.146261 1.779901 1.774415 0.000000 3.802879 3.137372 2.928287 2.794240 4.638304 5.502011 7.572229 3.423537 2.167466 7.841426 4.884239 1.092573 7.922412 9.089749 6.667230 9.211681 10.233791 10.291568 7.066168 3.096715 3.495171 2.512989 3.080592 5.167756 5.471459 5.419486 0.000000 4.974891 4.354295 4.497816 3.399077 5.732825 6.306795 8.688560 4.776206 2.132484 8.463020 6.285959 1.093621 8.328278 9.745063 7.482119 9.495853 10.759511 10.651040 8.070846 4.450600 4.508411 2.520440 2.485957 6.730955 6.724825 6.770306 1.770681 0.000000 4.943517 3.685155 3.511635 2.701348 4.764831 5.517251 7.382037 3.330887 2.158094 7.647477 4.810133 1.092181 7.772619 8.810798 6.544581 9.010219 9.920805 10.013170 6.901546 3.032679 2.917307 3.079590 2.520016 5.399299 5.107357 5.333784 1.778387 1.774259 0.000000 4.927947 4.634241 6.088313 4.478746 3.914356 2.541786 5.299954 6.702351 5.341223 2.161600 7.174933 6.775587 1.082216 3.407747 2.717877 2.144295 3.876499 3.397503 4.149961 7.622908 6.179706 5.256399 5.226307 7.841461 7.864743 6.450434 7.123666 7.457500 7.065924 0.000000 7.279288 6.377115 7.091953 6.693991 4.766079 3.991036 2.900016 7.136367 8.061177 2.163113 6.710396 9.104773 3.411807 1.083617 2.708229 3.872232 2.143729 3.391421 2.504378 8.217051 6.745794 8.366835 8.096809 7.348613 7.084756 5.655234 9.281545 10.060908 8.978968 4.310633 0.000000 7.250167 7.097349 8.541168 6.845159 6.289367 4.888149 6.952585 9.084716 7.565202 3.399228 9.461384 9.041851 2.141469 3.872298 4.639817 1.083643 3.398097 2.155728 5.895809 10.022037 8.493497 7.434426 7.258359 10.155535 10.072578 8.652490 9.482416 9.617833 9.314527 2.463246 4.955872 0.000000 9.008314 8.335218 9.278959 8.456156 6.848811 5.772632 5.357874 9.406312 9.671973 3.401465 9.112934 10.889961 3.877748 2.145525 4.633823 3.400571 1.083465 2.153521 4.882150 10.477347 8.910661 9.873602 9.528362 9.778689 9.475716 8.076796 11.187621 11.744360 10.831520 4.959961 2.459124 4.297167 0.000000 9.007941 8.633053 9.882740 8.527602 7.449253 6.117955 6.985304 10.223884 9.480539 3.880589 10.272892 10.875381 3.397835 3.396517 5.354048 2.155563 2.151570 1.083847 6.179918 11.247836 9.640572 9.504095 9.194584 10.975181 10.754958 9.321345 11.283697 11.568723 10.983911 4.289690 4.285077 2.483155 2.483380 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:2.0494,-1.4038,2.0784;1.9057,-.316,.4825;2.9576,.8756,.4329;1.9084,-1.0583,-.9335;.519,.5803,.298;-.6537,-.178,.1713;-1.4316,3.1641,.1729;3.0789,1.8003,-.7183;2.8277,-2.1555,-1.2762;-3.0379,.003,-.0624;2.5593,3.162,-.3226;4.2243,-1.644,-1.5552;-3.2169,-1.3905,-.1004;-4.1536,.8454,-.1683;-1.6909,.5815,.0862;-4.4915,-1.9218,-.2409;-5.4291,.3037,-.3092;-5.6017,-1.078,-.3458;-1.5458,2.0159,.1343;4.1437,1.8124,-.9473;2.5383,1.3817,-1.5673;2.8083,-2.8839,-.4632;2.3735,-2.5991,-2.1604;3.1006,3.5468,.5448;2.7071,3.8543,-1.1566;1.4934,3.1207,-.0902;4.6841,-1.223,-.658;4.8424,-2.4795,-1.8955;4.2094,-.8821,-2.3376;-2.3625,-2.0499,-.0197;-4.0331,1.9219,-.1421;-4.6227,-2.9971,-.2688;-6.2844,.9639,-.3897;-6.5944,-1.4991,-.4552; 0.5245577 0.1710214 0.1472774 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= 1.46D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 6.56D-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 -1541.34044685334 -1541.34044685 1 1.536953330647e+03 -7.039683930343e+03 2.256254501513e+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 3.7044 334.70 0.1001 0.000 76 79 0.26208 78 79 0.64841 -1541.20431298 2 Singlet-A 3.7918 326.98 0.0008 0.000 76 79 -0.19659 77 79 0.67812 3 Singlet-A 3.9447 314.30 0.0290 0.000 75 79 0.55642 76 79 0.39631 78 79 -0.11925 4 Singlet-A 4.0597 305.40 0.3310 0.000 75 79 -0.41216 76 79 0.47982 77 79 0.15457 78 79 -0.24371 5 Singlet-A 4.9455 250.70 0.0025 0.000 71 79 -0.20307 72 79 -0.45882 73 79 0.48712 6 Singlet-A 5.4150 228.96 0.0200 0.000 74 79 0.69279 7 Singlet-A 5.5071 225.14 0.1002 0.000 75 80 -0.13739 75 81 0.34646 76 80 -0.24957 77 80 -0.12316 78 80 0.49789 78 81 0.12950 8 Singlet-A 5.6349 220.03 0.1497 0.000 72 79 0.47577 73 79 0.46211 78 81 -0.15064 9 Singlet-A 5.7592 215.28 0.0018 0.000 70 79 0.12665 71 79 0.65525 72 79 -0.18688 73 79 0.10986 10 Singlet-A 5.8577 211.66 0.0110 0.000 66 79 -0.14354 69 79 -0.11447 70 79 0.38403 75 80 -0.11563 76 80 -0.11870 78 80 -0.18437 78 81 0.18404 78 82 0.42089 PT10206S 2024-02-14T11:31:04.000 -88.82179 -77.21735 -19.20948 -19.16901 -19.16839 -14.41125 -14.34845 -10.28014 -10.24572 -10.23436 -10.23362 -10.21299 -10.19300 -10.19042 -10.18732 -10.18520 -10.18492 -10.16135 -10.15964 -7.90978 -6.69761 -5.87435 -5.86643 -5.86610 -4.86023 -4.85966 -4.85754 -1.14275 -1.08202 -1.04960 -0.95094 -0.92241 -0.87116 -0.79290 -0.77525 -0.76604 -0.76292 -0.73580 -0.70270 -0.65960 -0.64250 -0.63477 -0.61268 -0.59522 -0.55318 -0.54705 -0.53162 -0.50849 -0.49780 -0.48506 -0.47601 -0.46540 -0.46250 -0.45449 -0.44470 -0.43517 -0.43071 -0.42428 -0.40907 -0.40453 -0.40122 -0.38968 -0.38362 -0.38069 -0.37498 -0.37238 -0.36697 -0.35872 -0.35764 -0.33974 -0.33456 -0.32892 -0.32712 -0.32222 -0.27187 -0.26629 -0.26305 -0.25680 -0.10012 -0.02772 -0.01708 -0.01057 0.00043 0.00912 0.01432 0.01761 0.02368 0.02849 0.02934 0.03108 0.03269 0.04022 0.04530 0.04723 0.04993 0.05335 0.05775 0.06261 0.06469 0.06764 0.07238 0.07607 0.07640 0.08002 0.08347 0.08564 0.08952 0.09174 0.09489 0.10008 0.10292 0.10605 0.10874 0.11456 0.11952 0.12246 0.12795 0.13175 0.13324 0.13677 0.14037 0.14249 0.14688 0.14883 0.15471 0.15796 0.16169 0.16505 0.16745 0.16811 0.17435 0.17643 0.17919 0.18368 0.18550 0.19036 0.19396 0.20018 0.20284 0.20605 0.21043 0.21103 0.21348 0.21630 0.21909 0.22683 0.22986 0.23141 0.23393 0.23729 0.23885 0.24182 0.24622 0.25067 0.25472 0.25692 0.25871 0.26225 0.26393 0.26603 0.27381 0.27651 0.28224 0.28389 0.28780 0.28953 0.29140 0.29979 0.30239 0.30580 0.31507 0.31625 0.32175 0.32312 0.32616 0.33482 0.33698 0.33962 0.34254 0.34984 0.35550 0.35826 0.36169 0.36823 0.37474 0.37857 0.38429 0.39694 0.40386 0.40942 0.42410 0.43023 0.43948 0.44998 0.45404 0.45785 0.46874 0.48423 0.50048 0.51375 0.51944 0.52127 0.53003 0.53210 0.53552 0.53878 0.54947 0.55617 0.56329 0.56417 0.57333 0.57612 0.58258 0.59003 0.60012 0.60391 0.60635 0.61507 0.62447 0.63249 0.63634 0.64573 0.64868 0.65594 0.66092 0.67122 0.68096 0.68328 0.68933 0.69810 0.70086 0.70502 0.71483 0.71524 0.72350 0.72628 0.73123 0.73605 0.74637 0.75330 0.75912 0.76061 0.78221 0.78400 0.78883 0.79513 0.82632 0.82905 0.83347 0.83969 0.84846 0.85564 0.86325 0.86664 0.87020 0.87547 0.88681 0.89546 0.89885 0.90213 0.92085 0.92641 0.93802 0.94311 0.95624 0.96542 0.96863 0.97507 0.98048 0.98841 0.99670 1.00337 1.01111 1.01980 1.02979 1.03362 1.04245 1.05079 1.05824 1.07093 1.07515 1.08103 1.08704 1.10669 1.11314 1.12211 1.12309 1.14100 1.15218 1.19232 1.19830 1.21621 1.22448 1.23724 1.25470 1.26141 1.28029 1.28415 1.29184 1.31235 1.32184 1.35594 1.37418 1.42325 1.43131 1.44990 1.46449 1.47719 1.48589 1.48782 1.49604 1.50811 1.51077 1.52025 1.52352 1.53777 1.54836 1.56052 1.56243 1.56541 1.57616 1.58571 1.59232 1.60174 1.61684 1.62769 1.63943 1.64486 1.64815 1.65270 1.65482 1.66692 1.66795 1.67517 1.69018 1.70659 1.71187 1.71529 1.72354 1.73361 1.74111 1.75379 1.77306 1.78014 1.79727 1.80570 1.80847 1.81784 1.82626 1.83808 1.84071 1.87387 1.88014 1.90244 1.90823 1.91705 1.92284 1.93522 1.93661 1.94874 1.96262 1.96809 1.97628 1.98503 1.99562 2.00827 2.01978 2.03099 2.04737 2.05729 2.07312 2.07702 2.08707 2.10112 2.11679 2.12879 2.15176 2.18457 2.19021 2.19690 2.27117 2.28385 2.28834 2.30053 2.32268 2.32665 2.33492 2.36382 2.39617 2.41206 2.41557 2.43037 2.45004 2.46314 2.47489 2.49159 2.49898 2.50308 2.52019 2.57863 2.58828 2.59560 2.60192 2.60316 2.63389 2.63537 2.64042 2.65392 2.65519 2.65660 2.65826 2.66927 2.70177 2.70596 2.71316 2.71660 2.74021 2.75508 2.75935 2.76582 2.77959 2.79480 2.79719 2.79829 2.80805 2.81223 2.82898 2.84127 2.84757 2.85212 2.87429 2.87987 2.88349 2.88998 2.90472 2.91683 2.92482 2.92718 2.95531 3.00210 3.00844 3.02216 3.04080 3.07129 3.07506 3.08378 3.11868 3.13216 3.14603 3.15050 3.21549 3.24502 3.26440 3.27857 3.29620 3.34672 3.37328 3.39256 3.44555 3.48052 3.52739 3.54781 3.63113 3.66213 3.77597 3.81069 3.81224 3.81743 3.82562 3.83853 3.83954 3.88369 3.94827 3.97126 3.98600 3.99569 4.02873 4.05454 4.13046 4.15960 4.22478 4.23255 4.27280 4.39080 4.59251 4.74315 4.83682 5.01312 5.05414 5.07433 5.08618 5.16841 5.19029 5.42283 5.46852 5.66799 7.23961 7.97598 13.96641 13.99686 14.03823 17.35879 17.36658 17.49637 23.61004 23.83890 23.84540 23.85697 23.93817 23.94605 23.97724 23.98696 24.05025 24.09462 24.18362 24.39821 35.55462 35.87017 49.88683 49.90703 49.93159 163.36211 189.17528 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 -0.230830 0.019999 0.034403 -0.203911 0.362706 -0.520690 -0.233580 -0.109514 -0.076000 1.439023 -0.608805 -0.527677 0.396923 -0.982885 0.832853 -0.581923 -0.558316 -0.114936 -1.038704 0.201773 0.198950 0.195750 0.193445 0.169596 0.172786 0.166687 0.177002 0.175009 0.168692 0.176971 0.182954 0.174053 0.174054 0.174142 -0.00000 -1.4143 -2.0755 -6.5307 6.9970 -89.5381 -127.5491 -134.4244 7.2994 -15.0066 3.6361 27.6324 -10.3786 -17.2539 7.2994 -15.0066 3.6361 -82.5992 -66.5785 -27.3289 33.9088 -16.8427 -69.7786 22.7918 5.4554 -28.9493 9.5375 -6133.1608 -2221.7655 -818.1552 81.7878 -90.6911 139.3702 22.1831 -84.2787 25.4122 -1360.0329 -1443.6699 -474.3003 44.8509 -52.8378 -6.6777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.3404469 RMSD=3.272e-09 PG=C01 [X(C12H15N2O3P1S1)] 0 -1.8326268721 1.0103080144 2.5482730084 0 -1.856680816 0.3971384158 0.7113675846 0 -3.0541557847 -0.5998346647 0.3934293184 0 -1.787060659 1.4967971338 -0.447030098 0 -0.6003821194 -0.5720615441 0.2188651087 0 0.6580494963 0.0460397044 0.2432597011 0 0.9984890833 -3.2341785157 -0.7047801347 0 -3.3126348014 -1.1488054061 -0.9581630661 0 -2.5628053345 2.7475460955 -0.4304102269 0 2.9948587594 -0.3465837113 -0.1530779194 0 -2.9663910108 -2.6187528599 -0.975240909 0 -4.0180545511 2.5036579127 -0.7659877505 0 3.3512988659 0.97136587 0.1805810425 0 3.9907281823 -1.2537520807 -0.5414172052 0 1.5871802055 -0.7785571521 -0.0984786135 0 4.6813346857 1.3646544901 0.1246223986 0 5.3229416785 -0.8505428338 -0.5948695348 0 5.6715538212 0.456545477 -0.2628926489 0 1.2591308227 -2.1423367028 -0.4352606786 0 -4.3736920301 -0.9699497933 -1.126796667 0 -2.736602769 -0.5794724623 -1.6877775316 0 -2.4362243917 3.2150084494 0.5480279022 0 -2.0698345126 3.3608602479 -1.1826417357 0 -3.538462879 -3.1609425878 -0.2187505276 0 -3.216020664 -3.0307265112 -1.9574527069 0 -1.9003997795 -2.7708550849 -0.7954908274 0 -4.5134694632 1.9090586136 0.0052006613 0 -4.5288465033 3.4682831202 -0.8337827805 0 -4.1144915186 1.9916460902 -1.7258850387 0 2.5905626203 1.6798502535 0.4814475748 0 3.7328904423 -2.2732001478 -0.8030888006 0 4.9495700924 2.3820826255 0.3837975121 0 6.0844806578 -1.5599773477 -0.8959638015 0 6.7083021621 0.7698434398 -0.3043929988 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:-1.8326,1.0103,2.5483;-1.8567,.3971,.7114;-3.0542,-.5998,.3934;-1.7871,1.4968,-.447;-.6004,-.5721,.2189;.658,.046,.2433;.9985,-3.2342,-.7048;-3.3126,-1.1488,-.9582;-2.5628,2.7475,-.4304;2.9949,-.3466,-.1531;-2.9664,-2.6188,-.9752;-4.0181,2.5037,-.766;3.3513,.9714,.1806;3.9907,-1.2538,-.5414;1.5872,-.7786,-.0985;4.6813,1.3647,.1246;5.3229,-.8505,-.5949;5.6716,.4565,-.2629;1.2591,-2.1423,-.4353;-4.3737,-.9699,-1.1268;-2.7366,-.5795,-1.6878;-2.4362,3.215,.548;-2.0698,3.3609,-1.1826;-3.5385,-3.1609,-.2188;-3.216,-3.0307,-1.9575;-1.9004,-2.7709,-.7955;-4.5135,1.9091,.0052;-4.5288,3.4683,-.8338;-4.1145,1.9916,-1.7259;2.5906,1.6799,.4814;3.7329,-2.2732,-.8031;4.9496,2.3821,.3838;6.0845,-1.56,-.896;6.7083,.7698,-.3044; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/water/CONF101/op #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 CONF101 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 1705.1562374926 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 -0.0334829848 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.936692 0.000000 2.954326 1.590279 0.000000 3.034895 1.598744 2.589936 0.000000 3.073835 1.661383 2.460132 2.476247 0.000000 3.527941 2.581911 3.770964 2.925707 1.402246 0.000000 6.050887 4.831556 4.956789 5.496167 3.239811 3.431401 0.000000 4.375761 2.701310 1.481547 3.096425 3.012365 4.317106 4.795704 0.000000 3.524728 2.706785 3.482111 1.471879 3.910557 4.257449 6.967003 4.002789 0.000000 5.695882 4.983756 6.078929 5.133343 3.621455 2.402481 3.553600 6.409071 6.366960 0.000000 5.183691 3.629284 2.440695 4.313650 3.348557 4.660733 4.021464 1.510272 5.408964 6.432356 0.000000 4.241522 3.360289 3.450364 2.468367 4.702177 5.378142 7.621825 3.724921 1.513223 7.594767 5.233438 0.000000 5.699173 5.266358 6.598774 5.203144 4.242572 2.848464 4.899610 7.085187 6.205220 1.405478 7.357859 7.586256 0.000000 6.970195 6.203797 7.136661 6.399787 4.703299 3.662229 3.591973 7.315996 7.679291 1.401969 7.103023 8.849246 2.425139 0.000000 4.679788 3.728041 4.670751 4.084633 2.220085 1.288421 2.596967 4.988419 5.455819 1.473479 4.988992 6.529714 2.500444 2.489789 0.000000 6.959263 6.635209 7.985567 6.494951 5.626392 4.235522 5.949834 8.449465 7.395811 2.418606 8.692810 8.818724 1.388093 2.788655 3.770533 0.000000 8.033945 7.403374 8.438919 7.488925 5.985439 4.823644 4.939098 8.648360 8.669388 2.422628 8.484355 9.926437 2.794289 1.392921 3.769284 2.415870 0.000000 8.032561 7.591247 8.813893 7.533058 6.373955 5.055683 5.971117 9.152934 8.548767 2.796743 9.196684 9.916264 2.417704 2.414098 4.270201 1.398343 1.392917 0.000000 5.329128 4.179949 4.655156 4.745810 2.520205 2.368687 1.154423 4.707608 6.206301 2.513386 4.286442 7.038702 3.801522 2.874452 1.442544 4.931930 4.267173 5.123805 0.000000 4.887184 3.403399 2.046765 3.638349 4.025790 5.312976 5.845097 1.089160 4.193333 7.458703 2.173020 3.510358 8.071767 8.389680 6.051947 9.434508 9.711947 10.182739 5.794947 0.000000 4.613968 2.735677 2.105392 2.598457 2.863351 3.955229 4.686647 1.090087 3.560931 5.937945 2.172366 3.463742 6.554267 6.857534 4.610922 7.879735 8.137824 8.590735 4.469589 1.774044 0.000000 3.037436 2.881483 3.867657 2.088972 4.221441 4.439570 7.413420 4.698891 1.091735 6.532469 6.052619 2.175970 6.218068 7.903318 5.705639 7.366324 8.834001 8.602487 6.582071 4.906393 4.414424 0.000000 4.416004 3.523685 4.374928 2.023812 4.426216 4.523558 7.289547 4.683164 1.088589 6.360524 6.050008 2.168861 6.079206 7.644360 5.628849 7.160451 8.528454 8.319259 6.475011 4.905792 4.028146 1.775030 0.000000 5.288254 4.043940 2.677423 4.981371 3.940321 5.301783 4.563499 2.155557 5.992240 7.114016 1.092480 5.711145 8.043896 7.773687 5.653534 9.389569 9.165364 9.895078 4.909312 2.514479 3.076525 6.515799 6.754248 0.000000 6.208486 4.551996 3.385570 4.982145 4.197971 5.414614 4.401440 2.132965 6.012236 7.002529 1.093973 5.717714 7.982332 7.556456 5.621280 9.274839 8.917607 9.696473 4.809707 2.505393 2.512213 6.774564 6.539607 1.773136 0.000000 5.048024 3.508378 2.730936 4.283355 2.748392 3.944561 2.937083 2.156830 5.569993 5.500304 1.091688 5.683821 6.522060 6.088641 4.076554 7.827405 7.476932 8.248288 3.241517 3.077369 2.509496 6.158142 6.146261 1.779901 1.774415 0.000000 3.802879 3.137372 2.928287 2.794240 4.638304 5.502011 7.572229 3.423537 2.167466 7.841426 4.884239 1.092573 7.922412 9.089749 6.667230 9.211681 10.233791 10.291568 7.066168 3.096715 3.495171 2.512989 3.080592 5.167756 5.471459 5.419486 0.000000 4.974891 4.354295 4.497816 3.399077 5.732825 6.306795 8.688560 4.776206 2.132484 8.463020 6.285959 1.093621 8.328278 9.745063 7.482119 9.495853 10.759511 10.651040 8.070846 4.450600 4.508411 2.520440 2.485957 6.730955 6.724825 6.770306 1.770681 0.000000 4.943517 3.685155 3.511635 2.701348 4.764831 5.517251 7.382037 3.330887 2.158094 7.647477 4.810133 1.092181 7.772619 8.810798 6.544581 9.010219 9.920805 10.013170 6.901546 3.032679 2.917307 3.079590 2.520016 5.399299 5.107357 5.333784 1.778387 1.774259 0.000000 4.927947 4.634241 6.088313 4.478746 3.914356 2.541786 5.299954 6.702351 5.341223 2.161600 7.174933 6.775587 1.082216 3.407747 2.717877 2.144295 3.876499 3.397503 4.149961 7.622908 6.179706 5.256399 5.226307 7.841461 7.864743 6.450434 7.123666 7.457500 7.065924 0.000000 7.279288 6.377115 7.091953 6.693991 4.766079 3.991036 2.900016 7.136367 8.061177 2.163113 6.710396 9.104773 3.411807 1.083617 2.708229 3.872232 2.143729 3.391421 2.504378 8.217051 6.745794 8.366835 8.096809 7.348613 7.084756 5.655234 9.281545 10.060908 8.978968 4.310633 0.000000 7.250167 7.097349 8.541168 6.845159 6.289367 4.888149 6.952585 9.084716 7.565202 3.399228 9.461384 9.041851 2.141469 3.872298 4.639817 1.083643 3.398097 2.155728 5.895809 10.022037 8.493497 7.434426 7.258359 10.155535 10.072578 8.652490 9.482416 9.617833 9.314527 2.463246 4.955872 0.000000 9.008314 8.335218 9.278959 8.456156 6.848811 5.772632 5.357874 9.406312 9.671973 3.401465 9.112934 10.889961 3.877748 2.145525 4.633823 3.400571 1.083465 2.153521 4.882150 10.477347 8.910661 9.873602 9.528362 9.778689 9.475716 8.076796 11.187621 11.744360 10.831520 4.959961 2.459124 4.297167 0.000000 9.007941 8.633053 9.882740 8.527602 7.449253 6.117955 6.985304 10.223884 9.480539 3.880589 10.272892 10.875381 3.397835 3.396517 5.354048 2.155563 2.151570 1.083847 6.179918 11.247836 9.640572 9.504095 9.194584 10.975181 10.754958 9.321345 11.283697 11.568723 10.983911 4.289690 4.285077 2.483155 2.483380 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:2.0494,-1.4038,2.0784;1.9057,-.316,.4825;2.9576,.8756,.4329;1.9084,-1.0583,-.9335;.519,.5803,.298;-.6537,-.178,.1713;-1.4316,3.1641,.1729;3.0789,1.8003,-.7183;2.8277,-2.1555,-1.2762;-3.0379,.003,-.0624;2.5593,3.162,-.3226;4.2243,-1.644,-1.5552;-3.2169,-1.3905,-.1004;-4.1536,.8454,-.1683;-1.6909,.5815,.0862;-4.4915,-1.9218,-.2409;-5.4291,.3037,-.3092;-5.6017,-1.078,-.3458;-1.5458,2.0159,.1343;4.1437,1.8124,-.9473;2.5383,1.3817,-1.5673;2.8083,-2.8839,-.4632;2.3735,-2.5991,-2.1604;3.1006,3.5468,.5448;2.7071,3.8543,-1.1566;1.4934,3.1207,-.0902;4.6841,-1.223,-.658;4.8424,-2.4795,-1.8955;4.2094,-.8821,-2.3376;-2.3625,-2.0499,-.0197;-4.0331,1.9219,-.1421;-4.6227,-2.9971,-.2688;-6.2844,.9639,-.3897;-6.5944,-1.4991,-.4552; 0.5245577 0.1710214 0.1472774 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= 1.00D-06 NBF= 892 NBsUse= 891 1.00D-06 EigRej= 4.07D-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 -1541.34470813603 -1541.43114728421 -0.086439148183 -1541.42919204898 0.001955235230 -1541.43324244778 -0.004050398800 -1541.43327435837 -0.000031910590 -1541.43329178315 -0.000017424778 -1541.43329325817 -0.000001475021 -1541.43329331549 -0.000000057317 -1541.43329334552 -0.000000030037 -1541.43329334650 -0.000000000980 -1541.43329334677 -0.000000000263 -1541.43329334699 -0.000000000227 -1541.43329335 12 1.536587260487e+03 -7.040012798057e+03 2.256856592893e+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. PT8991S 2024-02-14T11:38:40.000 -88.81827 -77.20116 -19.20669 -19.16640 -19.16563 -14.40921 -14.34569 -10.27710 -10.24378 -10.23154 -10.23113 -10.21133 -10.19134 -10.18879 -10.18577 -10.18371 -10.18340 -10.15959 -10.15805 -7.90574 -6.67759 -5.86931 -5.86304 -5.86274 -4.84075 -4.83999 -4.83770 -1.13502 -1.07443 -1.04296 -0.94651 -0.91762 -0.86859 -0.78803 -0.77244 -0.76352 -0.76112 -0.72924 -0.69971 -0.65520 -0.63945 -0.63228 -0.61087 -0.59159 -0.55000 -0.54412 -0.52778 -0.50539 -0.49530 -0.48314 -0.47421 -0.46351 -0.46056 -0.45233 -0.44291 -0.43368 -0.42875 -0.42163 -0.40754 -0.40316 -0.39994 -0.38839 -0.38273 -0.37939 -0.37321 -0.37062 -0.36541 -0.35702 -0.35609 -0.33841 -0.33273 -0.32706 -0.32521 -0.32085 -0.27144 -0.26524 -0.26182 -0.25575 -0.09899 -0.02785 -0.01682 -0.00875 0.00079 0.00872 0.01342 0.01717 0.02339 0.02843 0.02854 0.03024 0.03245 0.03903 0.04397 0.04563 0.04879 0.05265 0.05681 0.06140 0.06324 0.06666 0.07105 0.07486 0.07545 0.07969 0.08219 0.08463 0.08731 0.08919 0.09325 0.09872 0.10060 0.10381 0.10660 0.11297 0.11562 0.12018 0.12483 0.12928 0.13107 0.13432 0.13747 0.13873 0.14446 0.14746 0.15049 0.15416 0.15804 0.16086 0.16208 0.16464 0.16968 0.17209 0.17266 0.17972 0.18007 0.18646 0.19024 0.19371 0.19726 0.19889 0.20349 0.20466 0.20783 0.20985 0.21079 0.21903 0.22098 0.22342 0.22684 0.22897 0.23053 0.23179 0.23469 0.23851 0.24115 0.24374 0.24847 0.25026 0.25308 0.25555 0.26243 0.26537 0.26682 0.27021 0.27391 0.27678 0.27746 0.28137 0.28580 0.29191 0.29327 0.29639 0.30167 0.30626 0.30740 0.31067 0.31581 0.31944 0.32150 0.32301 0.32542 0.33087 0.33440 0.33705 0.34316 0.34383 0.34589 0.35200 0.35556 0.35676 0.36188 0.36837 0.37334 0.38072 0.38364 0.39098 0.39610 0.40014 0.40319 0.41098 0.41295 0.41568 0.42110 0.42704 0.42959 0.43077 0.43757 0.44559 0.45342 0.45540 0.45931 0.46589 0.46858 0.47438 0.47993 0.48350 0.48518 0.48924 0.49140 0.50249 0.50569 0.50777 0.51157 0.52418 0.52811 0.53096 0.53974 0.54420 0.54561 0.54845 0.55481 0.55638 0.55827 0.56592 0.57192 0.57364 0.57745 0.57891 0.58247 0.58753 0.58987 0.59250 0.59664 0.60328 0.60425 0.61147 0.61555 0.62195 0.62507 0.62724 0.62868 0.63275 0.63385 0.64156 0.64983 0.65329 0.65693 0.66025 0.66323 0.66571 0.67103 0.67656 0.68520 0.68736 0.69706 0.70060 0.70563 0.71019 0.71840 0.72168 0.72809 0.73056 0.73549 0.73905 0.74842 0.75527 0.75730 0.76576 0.77247 0.77303 0.77733 0.78500 0.79056 0.79451 0.80098 0.81004 0.81418 0.81824 0.82033 0.82769 0.83192 0.83391 0.83614 0.84883 0.86301 0.86537 0.86832 0.87927 0.88353 0.88519 0.89580 0.90021 0.90927 0.91108 0.92088 0.92474 0.92753 0.93715 0.94718 0.95248 0.95442 0.95989 0.96288 0.97443 0.98148 0.99135 0.99383 1.00107 1.00629 1.01083 1.01667 1.02030 1.03153 1.03597 1.04804 1.04871 1.06403 1.06690 1.07299 1.08465 1.08996 1.09451 1.09829 1.10323 1.10905 1.11144 1.11653 1.12228 1.12533 1.12974 1.13236 1.13888 1.14503 1.15073 1.16018 1.16327 1.17068 1.17438 1.17752 1.18447 1.18719 1.19037 1.19210 1.19826 1.20253 1.20759 1.21048 1.21324 1.21745 1.22346 1.23542 1.24101 1.24842 1.25021 1.25849 1.26320 1.26527 1.27282 1.28060 1.28283 1.28509 1.29107 1.29904 1.30089 1.30812 1.31715 1.32027 1.32431 1.33014 1.33414 1.33814 1.33931 1.34717 1.34844 1.35434 1.36411 1.37141 1.37416 1.37822 1.38482 1.39041 1.39635 1.39766 1.40863 1.41569 1.41925 1.42806 1.42986 1.43610 1.44254 1.44656 1.45029 1.45865 1.46138 1.46475 1.47285 1.47778 1.48259 1.48672 1.49460 1.49961 1.50795 1.51336 1.52370 1.53278 1.53957 1.54524 1.55915 1.56517 1.57604 1.58252 1.59291 1.60896 1.61473 1.61874 1.62668 1.63400 1.64341 1.65679 1.65909 1.66796 1.67160 1.68298 1.69409 1.70133 1.71148 1.71629 1.71934 1.73023 1.74012 1.74523 1.78206 1.78568 1.79417 1.80484 1.80878 1.82162 1.83379 1.84679 1.86291 1.88445 1.89233 1.89836 1.91069 1.91379 1.92379 1.93296 1.95041 1.95673 1.96251 1.97052 1.98054 1.98443 1.99219 2.00546 2.00925 2.01768 2.02485 2.02923 2.04059 2.05528 2.06354 2.07313 2.08735 2.09824 2.10202 2.10751 2.12442 2.13733 2.14365 2.15159 2.17366 2.17435 2.18499 2.19917 2.21672 2.22562 2.23150 2.23881 2.25388 2.27125 2.27877 2.28877 2.29270 2.31715 2.32033 2.33305 2.35311 2.35824 2.37015 2.38203 2.40407 2.41894 2.44218 2.44810 2.45831 2.46994 2.48932 2.49539 2.50338 2.50741 2.53516 2.57075 2.58323 2.59587 2.62816 2.62850 2.66254 2.66663 2.68377 2.69587 2.70549 2.70908 2.72339 2.73826 2.75025 2.75423 2.76748 2.79101 2.79702 2.79774 2.80404 2.80861 2.81449 2.83195 2.84488 2.85946 2.86457 2.87815 2.87938 2.88511 2.88722 2.90263 2.91000 2.91315 2.92396 2.93227 2.94757 2.95028 2.95770 2.97105 2.98241 2.98773 2.99140 3.00805 3.02427 3.03889 3.05401 3.05850 3.06867 3.07592 3.08576 3.10525 3.10732 3.11569 3.12541 3.13034 3.13377 3.16530 3.17130 3.18280 3.18834 3.20272 3.21309 3.21590 3.22229 3.22931 3.23508 3.23831 3.24573 3.25894 3.26590 3.27703 3.27947 3.30016 3.30771 3.31665 3.32178 3.33127 3.33613 3.34420 3.36093 3.37082 3.37246 3.38209 3.39795 3.40689 3.41293 3.45488 3.45980 3.47571 3.47634 3.50377 3.52083 3.53103 3.54745 3.55059 3.57114 3.58423 3.59215 3.59514 3.60620 3.61213 3.62810 3.63636 3.64065 3.65355 3.65611 3.66180 3.67594 3.67954 3.68844 3.69816 3.72433 3.72820 3.73354 3.74410 3.76227 3.77342 3.79400 3.80029 3.81614 3.82040 3.83589 3.85089 3.85283 3.86157 3.86565 3.88290 3.89523 3.94384 3.95515 3.96957 4.00725 4.01488 4.04890 4.06546 4.08220 4.09571 4.11275 4.14644 4.16134 4.16679 4.16991 4.17898 4.18180 4.18609 4.20067 4.21220 4.22562 4.23322 4.24551 4.25373 4.26076 4.29265 4.29561 4.29850 4.30690 4.30924 4.31366 4.32769 4.32905 4.33573 4.34209 4.34839 4.36210 4.36633 4.38185 4.38848 4.39604 4.40171 4.41776 4.42464 4.42943 4.44611 4.45947 4.47284 4.47735 4.49072 4.50938 4.52729 4.53104 4.54385 4.56155 4.57080 4.57211 4.57646 4.59478 4.60399 4.60590 4.62131 4.62802 4.63448 4.66364 4.67289 4.67917 4.69218 4.70966 4.71132 4.71918 4.72954 4.73631 4.73920 4.77524 4.79689 4.80232 4.84705 4.84805 4.86864 4.90794 4.98325 5.02448 5.05115 5.09903 5.11220 5.12301 5.14060 5.16428 5.17206 5.18209 5.19487 5.23921 5.26438 5.28352 5.28784 5.30724 5.33996 5.35786 5.38437 5.39897 5.42736 5.44648 5.46398 5.49492 5.51688 5.53264 5.55017 5.55299 5.61309 5.63082 5.65891 5.68719 5.72161 5.74313 5.75688 5.76244 5.79017 5.81600 5.82588 5.83892 5.86023 5.87698 5.89384 5.93293 5.95092 5.95232 5.96200 5.97597 6.01566 6.08117 6.22603 6.25457 6.31832 6.33618 6.38251 6.39111 6.46117 6.66369 6.96076 7.01164 7.07366 7.07899 7.09845 7.12881 7.13438 7.14931 7.18032 7.20046 7.20220 7.20949 7.21767 7.22867 7.29811 7.30589 7.34247 7.34557 7.39596 7.40302 7.41251 7.42127 7.43865 7.44888 7.46154 7.46506 7.47185 7.52766 7.53122 7.58541 7.59438 7.62492 7.71969 7.72015 7.74407 7.85273 7.88196 7.88647 7.90788 7.91670 7.96244 7.96740 7.97262 7.98048 7.98472 8.03673 8.15105 8.17881 8.20220 8.23237 8.23787 8.25480 8.26299 8.27091 8.31152 8.33497 8.36771 8.37334 8.39683 8.47721 8.49173 8.79725 9.38222 10.18578 10.22981 10.26354 10.45084 10.57818 10.85484 10.89883 11.03523 11.15636 11.29011 14.23184 14.23654 14.34250 14.36274 14.39077 14.39902 14.43097 14.43740 14.44981 14.47212 14.52083 14.55108 14.68687 14.74992 14.81144 14.88541 14.90178 15.01738 17.49801 17.50932 17.82890 23.99483 24.22181 24.24466 24.50247 24.52199 24.92470 24.98447 25.20817 25.25967 25.36830 25.41107 25.78754 36.21303 37.02026 50.15452 50.18350 50.21351 164.33786 189.36236 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 -0.662438 0.970765 -0.441860 -0.602849 -0.083140 -0.869544 -1.132605 0.207123 0.105067 0.612390 -0.693794 -0.497642 0.252704 -0.518516 0.949062 -0.466130 -0.253833 -0.218995 0.715450 0.168952 0.188380 0.190300 0.172964 0.174208 0.169391 0.233326 0.171249 0.170863 0.166147 0.183900 0.156949 0.161162 0.161619 0.159374 -0.00000 -1.3695 -2.0093 -6.4820 6.9230 -89.5161 -127.4597 -133.6490 7.7486 -14.6131 3.7718 27.3588 -10.5848 -16.7740 7.7486 -14.6131 3.7718 -78.5683 -66.4248 -27.0949 34.3548 -15.4520 -67.4349 22.8250 5.4287 -28.2296 9.7247 -6136.2517 -2224.5980 -816.8799 86.8170 -84.4437 140.4999 21.9234 -82.8685 26.0537 -1364.2258 -1438.5478 -474.5392 44.5701 -50.7568 -6.0146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.4332933 RMSD=6.435e-09 Dipole=0.5940502,1.3946296,-2.2629314 Quadrupole=21.6792723,-6.9348779,-14.7443944,-0.9041361,9.9879383,-2.5241732 PG=C01 [X(C12H15N2O3P1S1)] 0 -1.8326268721 1.0103080144 2.5482730084 0 -1.856680816 0.3971384158 0.7113675846 0 -3.0541557847 -0.5998346647 0.3934293184 0 -1.787060659 1.4967971338 -0.447030098 0 -0.6003821194 -0.5720615441 0.2188651087 0 0.6580494963 0.0460397044 0.2432597011 0 0.9984890833 -3.2341785157 -0.7047801347 0 -3.3126348014 -1.1488054061 -0.9581630661 0 -2.5628053345 2.7475460955 -0.4304102269 0 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-1.5599773477 -0.8959638015 0 6.7083021621 0.7698434398 -0.3043929988