Gaussian 16 GINC-FUENTE APULGAR Optimization Phosphamidon_E CONF23 gas EM64L-G16RevC.01 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 79 79 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C10H19ClNO5P)] C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 280.53746099999984 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4525,-1.8746,.4572;2.0691,-.031,-.407;1.3325,-.8362,.7768;-.7567,.9393,1.9426;2.9968,.9622,.4131;3.1175,-1.1167,-.9177;1.1821,.5545,-1.4225;-1.7661,1.2361,-.0554;-2.0194,2.634,.2592;-2.0305,.8,-1.4143;-1.1455,.4912,.881;-3.2155,2.8409,1.1755;-3.5112,.7687,-1.7559;-.9776,-.9776,.5966;.2022,-1.5936,.5819;.4733,-3.0471,.4249;2.4383,2.1431,.9923;3.9174,-.8395,-2.0623;-1.1268,3.0705,.7107;-2.1789,3.1544,-.6864;-1.4981,1.4697,-2.0941;-1.5835,-.1781,-1.5727;-4.1275,2.4358,.7374;-3.0561,2.3618,2.1395;-3.3723,3.9054,1.3536;-3.6507,.4143,-2.7774;-4.0554,.1015,-1.0892;-3.9672,1.7577,-1.6918;-.439,-3.6286,.3378;1.0853,-3.2285,-.4605;1.0359,-3.4144,1.2848;3.2667,2.6983,1.4246;1.7202,1.8962,1.7739;1.9491,2.7591,.2369;4.6728,-.0849,-1.8382;3.3109,-.5027,-2.9037;4.417,-1.7667,-2.3319; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5997604/Gau-277375.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5997604/" chk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/gas/CONF23/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Phosphamidon_E CONF23 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7319 1.6101 1.5873 1.5934 1.47 1.3745 1.2162 1.429 1.4237 1.4551 1.4515 1.3479 1.5209 1.0914 1.0911 1.5199 1.0928 1.0869 1.5055 1.0898 1.0882 1.0906 1.0903 1.0889 1.091 1.331 1.4869 1.0854 1.0915 1.0912 1.0869 1.0897 1.0906 1.0909 1.0905 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.5601 101.2975 115.5344 101.97 117.4111 116.5548 123.1969 119.8755 119.6481 117.3437 117.445 124.6263 113.442 109.3514 107.241 109.8472 110.0122 106.6997 113.203 108.0334 109.3808 110.3308 110.4475 105.1026 123.3643 119.2609 117.3409 111.4307 111.0138 110.134 108.3639 107.9505 107.8209 109.9943 111.2184 112.0443 108.096 107.2305 108.0915 115.1826 120.9523 123.536 118.1889 113.8106 127.9622 112.2679 110.5068 109.8652 108.4943 108.436 107.1094 106.5881 111.1623 111.1821 109.4339 109.2002 109.2169 111.0128 111.5912 106.9468 109.2689 108.8174 109.1271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 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 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 164.2198 -90.9035 36.0144 -78.9134 176.7411 48.0783 174.7486 -80.6998 48.5027 -84.0494 98.0196 -175.3829 65.4348 -56.4718 71.3942 -50.7601 -170.0337 110.0185 -126.9911 -11.6579 -78.3395 44.6509 159.9841 -69.7806 52.706 166.5968 119.2387 -118.2748 -4.384 -2.364 175.4969 168.6084 -13.5306 -58.7006 62.1863 -178.4719 178.5824 -60.5307 58.8111 61.4146 -177.6985 -58.3567 -178.7667 -59.0419 62.0627 60.0337 179.7585 -59.1369 -55.7317 63.9931 -174.9024 114.3369 -59.1173 -63.6154 122.9305 -176.1615 1.4374 -3.0706 174.5284 176.2445 -62.4824 55.4942 -1.4423 119.8307 -122.1926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 544 A 526 A 831 544 1865.9846038686 37 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= 526 RedAO= T EigKep= 2.17D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 20 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00294 0.00482 0.00490 0.00668 0.00962 0.01048 0.01136 0.01378 0.01538 0.01833 0.02108 0.02244 0.02706 0.02978 0.03281 0.04358 0.04636 0.05033 0.05406 0.05476 0.05579 0.05657 0.05763 0.05778 0.07265 0.07620 0.07741 0.09629 0.09688 0.10221 0.10270 0.10696 0.10709 0.12918 0.12958 0.13029 0.13580 0.15126 0.15718 0.15850 0.15961 0.15967 0.15992 0.16000 0.16000 0.16001 0.16002 0.16004 0.16011 0.16018 0.16106 0.16253 0.16789 0.19293 0.21289 0.21740 0.22038 0.22447 0.24200 0.24373 0.24870 0.25001 0.25037 0.25605 0.26757 0.29159 0.30275 0.30665 0.31221 0.32552 0.33719 0.34490 0.34634 0.34656 0.34662 0.34689 0.34702 0.34724 0.34750 0.34753 0.34770 0.34813 0.34860 0.35001 0.35071 0.35084 0.35144 0.35161 0.35306 0.35773 0.36300 0.37441 0.38660 0.41553 0.42143 0.44620 0.49271 0.51955 0.53357 0.56951 0.58280 0.70407 0.86743 0.97321 -4.39680209e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.32479 3.05110 3.01120 3.01897 2.79456 2.63958 2.32005 2.74457 2.73229 2.77664 2.77199 2.55986 2.89053 2.06466 2.06344 2.88784 2.06614 2.05450 2.86115 2.06415 2.06134 2.06701 2.06645 2.06344 2.06586 2.52103 2.81476 2.05563 2.06809 2.06746 2.05555 2.06285 2.06386 2.06425 2.06341 2.05634 1.77333 1.78169 2.01100 1.79314 2.03925 2.02678 2.17509 2.08100 2.08957 2.05921 2.04673 2.17290 1.97216 1.88947 1.86855 1.91453 1.93440 1.88179 1.97251 1.87664 1.89022 1.94130 1.93765 1.83942 2.15180 2.08578 2.04550 1.93902 1.92079 1.92200 1.89778 1.89194 1.89133 1.91610 1.93323 1.94827 1.89289 1.87961 1.89208 2.00743 2.11597 2.15658 2.04633 1.97760 2.25824 1.95309 1.91483 1.90622 1.90766 1.90733 1.87295 1.84512 1.92385 1.91726 1.93005 1.92330 1.92292 1.92017 1.92707 1.85004 1.92469 1.91685 1.92374 2.77859 -1.65607 0.55649 -1.25646 -3.09600 0.94718 3.03900 -1.41110 0.83670 -1.50456 1.68099 3.12358 1.03731 -1.08482 1.24789 -0.88049 -2.96384 1.89753 -2.26153 -0.23702 -1.33953 0.78460 2.80911 -1.21936 0.92983 2.90950 2.02521 -2.10878 -0.12911 -0.03427 3.09239 3.00502 -0.15152 -1.04412 1.05875 -3.14046 3.12912 -1.05120 1.03277 1.05315 -3.12717 -1.04320 -3.13326 -1.04327 1.06694 1.03699 3.12698 -1.04599 -1.00536 1.08462 -3.08835 1.87942 -1.17690 -1.24783 1.97904 -3.07867 0.01069 -0.02746 3.06189 3.09245 -1.07018 0.97822 0.00142 2.12198 -2.11281 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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2.05634 1.77336 1.78168 2.01097 1.79312 2.03925 2.02679 2.17516 2.08109 2.08960 2.05922 2.04673 2.17291 1.97215 1.88945 1.86856 1.91450 1.93443 1.88181 1.97253 1.87664 1.89021 1.94127 1.93764 1.83943 2.15180 2.08579 2.04550 1.93903 1.92078 1.92200 1.89778 1.89194 1.89132 1.91610 1.93323 1.94827 1.89289 1.87961 1.89209 2.00742 2.11596 2.15660 2.04632 1.97761 2.25824 1.95311 1.91482 1.90621 1.90765 1.90735 1.87295 1.84513 1.92384 1.91727 1.93008 1.92329 1.92290 1.92016 1.92708 1.85005 1.92469 1.91685 1.92374 2.77839 -1.65627 0.55628 -1.25629 -3.09582 0.94735 3.03918 -1.41088 0.83692 -1.50466 1.68081 3.12391 1.03761 -1.08449 1.24793 -0.88045 -2.96380 1.89747 -2.26164 -0.23712 -1.33949 0.78458 2.80910 -1.21935 0.92982 2.90951 2.02513 -2.10889 -0.12920 -0.03427 3.09240 3.00511 -0.15141 -1.04415 1.05872 -3.14050 3.12914 -1.05118 1.03278 1.05315 -3.12717 -1.04321 -3.13318 -1.04320 1.06703 1.03707 3.12705 -1.04591 -1.00527 1.08471 -3.08825 1.87930 -1.17703 -1.24795 1.97890 -3.07870 0.01075 -0.02749 3.06197 3.09221 -1.07043 0.97796 0.00110 2.12164 -2.11316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001430 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.477268e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7594 1.6146 1.5935 1.5976 1.4788 1.3968 1.2277 1.4524 1.4459 1.4693 1.4669 1.3546 1.5296 1.0926 1.0919 1.5282 1.0934 1.0872 1.5141 1.0923 1.0908 1.0938 1.0935 1.0919 1.0932 1.3341 1.4895 1.0878 1.0944 1.0941 1.0877 1.0916 1.0921 1.0924 1.0919 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.6041 102.0832 115.2216 102.7392 116.8403 116.1258 124.6236 119.2327 119.7238 117.9841 117.2693 124.4978 112.9962 108.2586 107.0599 109.6946 110.8329 107.8187 113.0164 107.5234 108.3014 111.2283 111.0191 105.391 123.2893 119.5066 117.1986 111.0977 110.053 110.1225 108.735 108.4003 108.365 109.7844 110.7659 111.6277 108.4544 107.694 108.408 115.0173 121.2359 123.5627 117.2458 113.308 129.3877 111.9041 109.7118 109.2182 109.3009 109.2821 107.3122 105.7179 110.2287 109.8509 110.584 110.197 110.1753 110.0178 110.4132 105.9997 110.2766 109.8272 110.2224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 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 11 11 11 11 14 14 14 14 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 159.2016 -94.8856 31.8848 -71.9899 -177.3876 54.2696 174.122 -80.8498 47.9395 -86.2051 96.3134 178.9679 59.4332 -62.1559 71.4987 -50.4484 -169.8155 108.7204 -129.5761 -13.5804 -76.7492 44.9544 160.95 -69.8644 53.2752 166.7022 116.0362 -120.8243 -7.3973 -1.9633 177.1807 172.1747 -8.6813 -59.8234 60.6619 -179.9353 179.2853 -60.2293 59.1735 60.341 -179.1736 -59.7708 -179.5226 -59.7752 61.1314 59.4153 179.1627 -59.9307 -57.6031 62.1443 -176.9491 107.6826 -67.4314 -71.4952 113.3908 -176.3945 0.6124 -1.5736 175.4334 177.1842 -61.317 56.0476 0.0816 121.5803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449058801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4525,-1.8746,.4572;2.0691,-.031,-.407;1.3325,-.8362,.7768;-.7567,.9393,1.9426;2.9968,.9622,.4131;3.1175,-1.1167,-.9177;1.182,.5545,-1.4225;-1.7661,1.2361,-.0554;-2.0194,2.634,.2592;-2.0305,.8,-1.4143;-1.1455,.4912,.881;-3.2155,2.8409,1.1755;-3.5112,.7686,-1.7559;-.9775,-.9776,.5966;.2022,-1.5936,.5819;.4733,-3.0471,.4249;2.4383,2.1431,.9923;3.9174,-.8395,-2.0623;-1.1268,3.0705,.7107;-2.1789,3.1544,-.6864;-1.4981,1.4697,-2.0941;-1.5835,-.1781,-1.5727;-4.1275,2.4358,.7374;-3.0561,2.3618,2.1395;-3.3723,3.9054,1.3536;-3.6507,.4143,-2.7774;-4.0554,.1015,-1.0892;-3.9672,1.7577,-1.6918;-.439,-3.6286,.3378;1.0853,-3.2285,-.4605;1.0359,-3.4144,1.2848;3.2667,2.6983,1.4246;1.7202,1.8962,1.7739;1.9491,2.7591,.237;4.6728,-.0849,-1.8382;3.3109,-.5027,-2.9037;4.417,-1.7667,-2.3319; 0.000000 4.958903 0.000000 3.937884 1.610054 0.000000 3.605626 3.800988 2.979358 0.000000 6.143625 1.587338 2.477140 4.053208 0.000000 5.787061 1.593354 2.477132 5.236260 2.471341 0.000000 4.758556 1.469988 2.606441 3.902689 2.613224 2.606498 0.000000 3.226476 4.054389 3.819480 2.258094 4.793715 5.489014 3.320446 0.000000 4.533679 4.925605 4.852356 2.701889 5.289642 6.468429 4.171510 1.455079 0.000000 3.291541 4.302530 4.334505 3.593210 5.351556 5.515648 3.221906 1.451497 2.482808 0.000000 2.735841 3.502162 2.813063 1.216186 4.195124 4.898348 3.275280 1.347888 2.396238 2.479323 0.000000 4.830550 6.219278 5.862154 3.201609 6.534783 7.755756 5.596066 2.488229 1.520927 3.503842 3.145320 0.000000 3.606311 5.796416 5.696623 4.614667 6.862610 6.942413 4.709932 2.480997 3.124936 1.519904 3.553374 3.601993 0.000000 1.731907 3.344444 2.321415 2.352752 4.426265 4.368289 3.329832 2.438692 3.773974 2.883079 1.505475 4.463722 3.873325 0.000000 2.672469 2.627691 1.374478 3.030958 3.790772 3.312876 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4.135255 2.159255 4.443958 4.671430 1.093518 4.529372 5.417934 6.206129 7.036479 7.608258 5.101973 3.802179 2.508720 2.491166 4.075517 5.300330 5.454944 0.000000 3.055150 6.042966 5.689856 4.529661 7.049859 7.239293 5.122538 2.769809 3.553715 2.170459 3.512224 3.668983 1.091928 3.654322 4.819561 5.696152 6.785706 8.050091 4.566766 3.667043 3.082812 2.533452 2.982860 4.036096 4.611540 1.773143 0.000000 4.576812 6.255385 6.274341 4.902959 7.029070 7.581761 5.119489 2.793553 2.911440 2.182183 4.008846 3.147785 1.093206 4.646306 5.745567 6.834046 6.568296 8.197718 3.975265 2.535442 2.539382 3.083790 2.490718 3.946457 3.799394 1.765658 1.772372 0.000000 2.735985 4.473289 3.353083 4.908979 5.773384 4.628906 4.798260 5.077730 6.498114 5.002479 4.248198 7.160525 5.762337 2.741954 2.147283 1.087792 6.415000 5.817062 6.748807 7.095748 5.696415 4.055855 7.199654 6.834398 8.215059 6.021472 5.406116 6.758235 0.000000 3.966675 3.332762 2.693101 5.217931 4.723149 3.045193 3.821291 5.251217 6.622013 5.063153 4.547710 7.604901 6.130627 3.248867 2.125073 1.094384 5.686669 4.127235 6.711082 7.079104 5.439477 4.065932 7.783725 7.420764 8.586631 6.291848 6.086810 7.104774 1.779869 0.000000 3.950949 3.920490 2.646443 4.807851 4.917535 3.836101 4.774698 5.562130 6.839036 5.797923 4.499565 7.608647 6.852518 3.240176 2.118586 1.094054 5.695339 5.162718 6.803902 7.523671 6.336732 4.944867 7.890864 7.180097 8.577156 7.239147 6.621913 7.752811 1.779393 1.762732 0.000000 7.222338 3.509715 4.007469 4.231483 2.036785 4.515498 4.179835 5.067658 4.954510 5.964180 4.709695 6.056184 7.373145 5.503161 5.250388 6.414757 1.087749 5.117518 3.987492 5.356882 5.692647 6.102118 7.002145 5.988516 6.279365 8.072791 7.815498 7.521225 7.340239 6.562484 6.454688 0.000000 5.523753 2.887156 2.792716 2.465558 2.096985 4.237658 3.503327 3.608655 3.732369 4.684146 3.008749 4.742605 6.047126 3.851722 3.800303 5.113820 1.091612 5.222306 2.899658 4.395763 4.698909 4.789164 5.630607 4.528362 5.189777 6.840835 6.323831 6.284332 5.920611 5.474080 5.231754 1.791577 0.000000 6.266350 2.902028 3.649274 3.595058 2.092702 4.270925 2.933862 3.654511 3.522960 4.383441 3.692968 4.847354 5.766744 4.630157 4.639802 5.953134 1.092148 4.816555 2.705119 3.737986 3.986260 4.658888 5.682597 5.032093 5.141075 6.418961 6.336082 5.873754 6.759512 6.050679 6.293261 1.787816 1.790746 0.000000 7.844225 2.982704 4.334496 6.815471 3.024172 2.089274 3.576465 6.702079 7.360424 6.631394 6.488865 8.817591 8.088210 6.307872 5.388954 5.705687 4.340933 1.092354 6.921934 7.414447 6.140599 6.172567 9.379877 8.958864 9.377878 8.236035 8.665951 8.651913 6.692704 5.054721 5.891024 4.638452 5.113140 4.566645 0.000000 6.983013 2.832333 4.204879 6.659552 3.660651 2.093824 2.789234 6.041060 6.883640 5.610376 6.026184 8.352927 6.940990 5.673006 4.869491 5.104436 4.877063 1.091908 6.707793 6.818902 5.103019 5.040597 8.725907 8.604064 9.013766 6.905602 7.551535 7.596424 5.923706 4.304230 5.588499 5.495368 5.506281 4.844200 1.792262 0.000000 7.626806 3.509502 4.504634 7.387268 4.157589 2.035184 4.089291 7.216988 8.151984 6.947428 6.902087 9.557176 8.307546 6.325801 5.233503 5.083018 5.579793 1.088167 7.886063 8.256075 6.614105 6.243248 9.982515 9.642196 10.264708 8.321172 8.769299 9.047392 5.976028 4.205782 5.262611 6.041942 6.128211 5.864899 1.784292 1.788238 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0203,2.5263,-.3187;2.0767,-.3705,.1417;1.3901,.5756,-.972;-1.2913,-.6255,-1.8836;2.4949,-1.6382,-.7285;3.474,.3636,.3887;1.2546,-.6275,1.3437;-1.844,-.7318,.3189;-2.4207,-2.0687,.1215;-1.7556,-.2158,1.6892;-1.3279,-.1116,-.7692;-3.804,-2.0325,-.5303;-3.1196,.1222,2.2896;-.7935,1.2919,-.5773;.4966,1.6119,-.6913;1.1484,2.9495,-.6218;1.4631,-2.5405,-1.2086;4.3567,-.1077,1.4324;-1.7354,-2.6486,-.5012;-2.466,-2.5461,1.1025;-1.2333,-.9652,2.2901;-1.1049,.6552,1.6848;-4.5119,-1.4679,.0808;-3.7416,-1.5667,-1.5146;-4.1885,-3.049,-.6537;-2.9919,.5086,3.3045;-3.6282,.8816,1.6921;-3.7636,-.7593,2.3483;.4259,3.7446,-.4511;1.8911,2.9569,.182;1.6806,3.1399,-1.5586;1.9832,-3.3038,-1.7832;.7541,-2.0015,-1.8398;.9439,-2.9945,-.3617;4.7987,-1.0642,1.1446;3.8129,-.21,2.3737;5.1364,.6453,1.5284; 0.4806189 0.2647822 0.2200374 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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 2.29D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 5.33803210e-01 -1.60613348e-01 1.07991522e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012226008 -0.007369699 -0.000450059 0.004861311 -0.004306540 0.006214636 0.008489510 0.005414602 0.001864220 0.005799399 0.007679296 0.015249707 0.004677632 -0.003143729 -0.002920274 -0.003492522 -0.003976443 0.004097664 -0.005916163 0.004437217 -0.006166594 -0.000034361 0.001390811 -0.001251749 0.000542732 0.008477143 -0.001496712 0.001143780 -0.002975601 -0.007581704 -0.001409041 -0.006611503 -0.006845646 -0.003143229 0.000725198 0.002828361 -0.004487864 0.000123080 -0.001428750 0.003946161 0.003495767 0.001053087 -0.006491029 -0.009027556 -0.000893696 0.000249797 -0.003973475 -0.000210666 -0.003602974 0.011296674 0.006321487 0.008140486 0.000778736 -0.010283989 0.001468726 -0.001201459 0.001312018 -0.000256023 0.000015366 -0.001115455 0.001446981 0.001127427 -0.000443957 0.001073304 -0.000332963 0.001156333 -0.001222073 -0.001070148 -0.001280255 0.001275052 -0.001589299 0.001315905 -0.000071262 0.002394757 0.000225286 0.000070718 -0.000807093 -0.002267233 -0.000409481 -0.001267636 0.001489105 -0.000112489 0.001755276 0.000572500 -0.001657515 -0.000156396 -0.000100290 0.001782072 0.001043528 -0.001505969 0.001586759 0.000605923 0.001811520 0.001814680 -0.000155981 0.000171104 -0.001762479 -0.002549112 0.000739248 -0.000433127 -0.000381300 -0.002319465 0.000673422 0.001419144 0.001825700 -0.002435230 0.000429839 -0.000297103 0.000120350 -0.001713851 0.000611687 0.015249707 0.004010936 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1625.33220677964 -1625.33220849835 -0.000001718706 -1625.33220843533 0.000000063018 -1625.33220853091 -0.000000095578 -1625.33220853304 -0.000000002135 -1625.33220853330 -0.000000000261 -1625.33220853357 -0.000000000267 -1625.33220853355 0.000000000019 -1625.33220853336 0.000000000188 -1625.33220853 9 1.620485350721e+03 -7.557897635412e+03 2.449421668383e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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) PT46525S Fri Feb 2 17:01:16 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.303166 0.352768 -0.082988 -0.211231 -0.130008 -0.148617 -0.294211 0.331302 -0.203977 -0.157897 -1.278245 -0.395647 -0.620472 1.180766 -0.599699 -0.556368 -0.309404 -0.316978 0.162944 0.143842 0.180474 0.190450 0.130161 0.165305 0.135788 0.148100 0.162773 0.139228 0.168174 0.173833 0.178227 0.161772 0.207329 0.176114 0.169716 0.178965 0.164545 -0.00000 -101.56505 -77.20689 -19.17654 -19.16894 -19.16478 -19.09617 -19.09262 -14.34781 -10.28277 -10.26401 -10.24231 -10.24186 -10.23133 -10.20850 -10.20542 -10.18501 -10.16534 -10.16124 -9.47956 -7.24429 -7.23424 -7.23405 -6.68733 -4.84993 -4.84929 -4.84775 -1.12183 -1.06809 -1.05252 -1.04602 -0.98243 -0.94328 -0.88684 -0.79590 -0.77474 -0.75571 -0.74341 -0.71923 -0.71257 -0.65979 -0.64051 -0.63189 -0.57856 -0.55833 -0.53756 -0.53552 -0.49902 -0.49198 -0.48510 -0.48009 -0.47657 -0.46415 -0.46386 -0.46051 -0.45419 -0.43846 -0.43525 -0.42617 -0.42165 -0.41358 -0.40676 -0.39748 -0.38825 -0.38138 -0.37709 -0.36961 -0.36808 -0.36145 -0.35850 -0.35727 -0.34488 -0.34241 -0.33663 -0.32830 -0.31118 -0.30451 -0.27331 -0.25143 -0.24737 -0.02869 -0.00986 -0.00616 0.00315 0.00860 0.01188 0.02149 0.02456 0.02756 0.03647 0.03864 0.04374 0.04881 0.05270 0.05375 0.05960 0.06243 0.07087 0.07229 0.07368 0.07611 0.07911 0.08679 0.08968 0.09245 0.09569 0.09690 0.09874 0.10425 0.10659 0.11103 0.11383 0.11849 0.12452 0.12556 0.12886 0.13213 0.13528 0.13817 0.14124 0.14493 0.14715 0.14993 0.15814 0.16202 0.16532 0.17005 0.17228 0.17511 0.17823 0.18286 0.18697 0.19293 0.19357 0.19747 0.19990 0.20110 0.20538 0.20771 0.21268 0.21542 0.21826 0.22352 0.22726 0.23195 0.23629 0.23941 0.24267 0.24662 0.25198 0.25924 0.26201 0.26504 0.26954 0.27332 0.27595 0.27892 0.27980 0.28934 0.28975 0.29214 0.29456 0.30090 0.31039 0.31785 0.31939 0.32103 0.32986 0.33552 0.33581 0.34212 0.34688 0.35242 0.36137 0.36484 0.36977 0.37995 0.38444 0.39230 0.39331 0.39960 0.40579 0.41646 0.41959 0.42316 0.42555 0.43424 0.43847 0.44488 0.44803 0.44862 0.45940 0.46488 0.46969 0.47871 0.48001 0.48441 0.49724 0.50290 0.51076 0.51728 0.52183 0.52791 0.53274 0.53532 0.54670 0.55726 0.56677 0.56737 0.57915 0.58302 0.59528 0.59825 0.60726 0.61212 0.61830 0.62653 0.63134 0.63319 0.64457 0.64908 0.65546 0.66049 0.67232 0.67836 0.68560 0.68647 0.69314 0.69909 0.71103 0.71561 0.72328 0.73206 0.73303 0.73907 0.74471 0.74914 0.75722 0.77282 0.77334 0.78352 0.80064 0.80365 0.80727 0.81949 0.84137 0.85653 0.87713 0.88113 0.88932 0.90302 0.91350 0.91622 0.92654 0.95263 0.96072 0.96725 0.96751 0.98025 0.99785 1.00837 1.01043 1.03290 1.04151 1.04623 1.05728 1.06024 1.06783 1.08110 1.08882 1.10217 1.11277 1.13262 1.13402 1.14726 1.17869 1.18760 1.20376 1.21129 1.21888 1.22110 1.23902 1.25116 1.25435 1.27044 1.28151 1.28355 1.29102 1.31043 1.31544 1.34010 1.35268 1.35990 1.36963 1.37707 1.38951 1.40214 1.41874 1.42716 1.43996 1.45084 1.46440 1.47002 1.47476 1.48667 1.49221 1.50444 1.52763 1.53184 1.53623 1.54168 1.55147 1.55599 1.56036 1.56255 1.56962 1.57706 1.58222 1.58624 1.60047 1.61415 1.62217 1.62529 1.63555 1.64453 1.65557 1.66192 1.66431 1.67533 1.68332 1.68980 1.69293 1.69888 1.71037 1.71581 1.72223 1.72716 1.74886 1.76883 1.77738 1.78317 1.80026 1.81867 1.82553 1.83194 1.83984 1.84434 1.85722 1.86882 1.87195 1.89034 1.90833 1.91347 1.92469 1.93662 1.94333 1.96686 1.98598 2.00386 2.00929 2.04271 2.05899 2.07500 2.09871 2.11964 2.12577 2.13108 2.15016 2.15772 2.16968 2.18684 2.19944 2.21312 2.23013 2.25375 2.26426 2.27701 2.30469 2.32404 2.34770 2.35598 2.38769 2.39245 2.41757 2.42891 2.44210 2.44670 2.45478 2.46463 2.47433 2.48121 2.48794 2.50051 2.50686 2.51995 2.52786 2.53179 2.53664 2.53810 2.55242 2.56036 2.57358 2.58734 2.59602 2.60300 2.61514 2.61856 2.63256 2.64123 2.65840 2.66918 2.69099 2.69544 2.70640 2.70978 2.72046 2.75400 2.76702 2.77454 2.78582 2.78919 2.79682 2.82465 2.83391 2.85795 2.87184 2.87897 2.89225 2.89561 2.91590 2.93120 2.94063 2.94596 2.95095 2.97587 2.98194 2.98668 3.00230 3.01647 3.02351 3.03289 3.04305 3.05223 3.08871 3.09375 3.11374 3.13841 3.17180 3.18218 3.23126 3.24433 3.26992 3.29150 3.34245 3.37748 3.40989 3.44248 3.44566 3.50920 3.56214 3.61757 3.64014 3.72354 3.76906 3.78402 3.79014 3.79301 3.79839 3.80128 3.81608 3.82231 3.82563 3.83598 3.84005 3.86468 3.87675 3.99270 4.01835 4.04717 4.06967 4.18636 4.19809 4.28108 4.28551 4.88455 4.97299 5.00397 5.01418 5.03910 5.07423 5.10070 5.14991 5.16857 5.21218 5.22980 5.29887 5.34951 5.44883 5.49959 5.61666 5.82093 7.35251 9.82122 13.99616 14.03085 14.12222 23.57675 23.86520 23.89147 23.89700 23.90572 23.91629 23.95911 24.00079 24.00979 24.19739 25.94363 26.26353 26.73645 35.56970 49.89691 49.90717 49.91935 49.96182 50.05559 163.45902 215.82155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.332513 0.409681 -0.117439 -0.195908 -0.145959 -0.136844 -0.316030 0.325381 -0.157967 -0.155427 -1.422499 -0.423990 -0.646662 1.243135 -0.621278 -0.532236 -0.321855 -0.321268 0.158104 0.146147 0.192574 0.209976 0.131025 0.168671 0.136907 0.149428 0.163948 0.138492 0.170792 0.173629 0.180280 0.164565 0.221306 0.176211 0.172414 0.182687 0.167496 -0.00000 6.00331315e-01 -2.48995470e-01 1.09808785e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5259 -0.6329 2.7911 3.2433 -112.3636 -112.6400 -128.9169 3.5667 -0.5464 0.9364 5.6099 5.3335 -10.9434 3.5667 -0.5464 0.9364 71.4911 -12.0321 12.6089 15.2774 -9.3353 39.7865 21.1135 1.7723 -12.4253 4.8702 -3919.2973 -1913.2088 -1046.5793 -20.1909 163.2093 -12.6727 20.9301 -10.5276 4.6789 -1004.9349 -839.1669 -495.3926 -1.8702 -20.7039 -12.1548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.3322085 4.463E-9 3.678E-6 2.8251663,5.1078293,-7.9329956,-2.2224371,-1.2871633,1.4972062 C01 [X(C10H19Cl1N1O5P1)] 0.4608314 0.1472874 -1.1807346 -0.000002515 -0.000000531 -0.000000690 0.000012784 0.000005283 0.000013285 -0.000010879 -0.000006608 -0.000010499 -0.000000552 0.000000611 0.000000251 -0.000004526 -0.000003976 -0.000008295 -0.000010954 -0.000002844 -0.000002125 -0.000002787 -0.000002295 -0.000000607 -0.000001874 -0.000002738 0.000005580 -0.000000434 0.000000262 -0.000002505 0.000002338 0.000001930 0.000000862 -0.000001191 -0.000002002 -0.000003329 0.000001304 -0.000000809 -0.000001714 -0.000000029 -0.000000998 -0.000002966 0.000001211 0.000005969 -0.000001881 0.000013064 0.000006384 0.000009337 -0.000001477 -0.000000570 0.000000799 0.000001643 0.000000641 0.000006842 0.000006623 0.000004284 0.000004521 -0.000001261 -0.000001001 -0.000000234 0.000000464 0.000000874 -0.000000376 0.000000379 -0.000001042 -0.000001319 -0.000000502 0.000000146 -0.000000575 0.000000281 0.000000154 0.000000103 -0.000001135 -0.000000283 -0.000000025 -0.000000860 -0.000000390 -0.000000102 -0.000000481 -0.000000112 -0.000000672 0.000000718 -0.000000056 -0.000000914 0.000000623 -0.000001186 -0.000001261 0.000001357 -0.000000278 0.000000698 -0.000000557 -0.000000596 -0.000000748 0.000000739 0.000000721 -0.000001104 -0.000000477 0.000000785 -0.000001920 -0.000000141 0.000000419 -0.000001716 -0.000001986 -0.000000288 0.000000845 -0.000000140 -0.000000162 0.000001349 0.000000862 -0.000000328 0.000000514 0.000000364 0.000000630 0.000000592 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5197,-1.925,.6388;2.02,-.0451,-.477;1.3142,-.8503,.7314;-.8285,.9035,2.0717;2.8581,1.0536,.3165;3.147,-1.0735,-.9508;1.1026,.4454,-1.528;-1.6815,1.2259,-.0107;-1.8872,2.6511,.2817;-1.9353,.7602,-1.3784;-1.1612,.4585,.9769;-3.1189,2.9111,1.1505;-3.4178,.774,-1.7488;-1.011,-1.0218,.6967;.1683,-1.6377,.5978;.466,-3.0862,.4193;2.1581,2.1509,.9609;3.9397,-.7782,-2.1234;-.9946,3.0294,.7856;-1.9728,3.1658,-.6775;-1.3524,1.3915,-2.0545;-1.5166,-.2377,-1.4824;-4.0276,2.5524,.6618;-3.0136,2.4036,2.1103;-3.2278,3.9833,1.3377;-3.5471,.4105,-2.772;-3.9904,.13,-1.0782;-3.8361,1.7828,-1.6993;-.4416,-3.6836,.3668;1.0492,-3.2333,-.495;1.0793,-3.4336,1.2561;2.9279,2.7478,1.4448;1.4507,1.7662,1.6981;1.6338,2.7475,.2114;4.6351,.0365,-1.9092;3.2938,-.5135,-2.963;4.4941,-1.6874,-2.3474; Gaussian 16 GINC-FUENTE APULGAR Optimization Phosphamidon_E CONF23 gas EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5198,-1.925,.6388;2.02,-.0451,-.477;1.3142,-.8503,.7314;-.8285,.9035,2.0717;2.8581,1.0536,.3165;3.147,-1.0735,-.9508;1.1026,.4454,-1.528;-1.6815,1.2259,-.0107;-1.8872,2.6511,.2817;-1.9353,.7602,-1.3784;-1.1612,.4585,.9769;-3.1189,2.9111,1.1505;-3.4178,.774,-1.7488;-1.011,-1.0218,.6967;.1683,-1.6377,.5978;.466,-3.0862,.4193;2.1581,2.1509,.9609;3.9397,-.7782,-2.1234;-.9946,3.0294,.7856;-1.9728,3.1658,-.6775;-1.3524,1.3915,-2.0545;-1.5166,-.2377,-1.4824;-4.0276,2.5524,.6618;-3.0136,2.4036,2.1103;-3.2278,3.9833,1.3377;-3.5471,.4105,-2.772;-3.9904,.13,-1.0782;-3.8361,1.7828,-1.6993;-.4416,-3.6836,.3668;1.0492,-3.2333,-.495;1.0793,-3.4336,1.2561;2.9279,2.7478,1.4448;1.4507,1.7662,1.6981;1.6338,2.7475,.2114;4.6351,.0365,-1.9092;3.2938,-.5135,-2.963;4.4941,-1.6874,-2.3474; Optimization Phosphamidon_E CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/gas/CONF23/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7594 1.6146 1.5935 1.5976 1.4788 1.3968 1.2277 1.4524 1.4459 1.4693 1.4669 1.3546 1.5296 1.0926 1.0919 1.5282 1.0934 1.0872 1.5141 1.0923 1.0908 1.0938 1.0935 1.0919 1.0932 1.3341 1.4895 1.0878 1.0944 1.0941 1.0877 1.0916 1.0921 1.0924 1.0919 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.6041 102.0832 115.2216 102.7392 116.8403 116.1258 124.6236 119.2327 119.7238 117.9841 117.2693 124.4978 112.9962 108.2586 107.0599 109.6946 110.8329 107.8187 113.0164 107.5234 108.3014 111.2283 111.0191 105.391 123.2893 119.5066 117.1986 111.0977 110.053 110.1225 108.735 108.4003 108.365 109.7844 110.7659 111.6277 108.4544 107.694 108.408 115.0173 121.2359 123.5627 117.2458 113.308 129.3877 111.9041 109.7118 109.2182 109.3009 109.2821 107.3122 105.7179 110.2287 109.8509 110.584 110.197 110.1753 110.0178 110.4132 105.9997 110.2766 109.8272 110.2224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 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 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 159.2016 -94.8856 31.8848 -71.9899 -177.3876 54.2696 174.122 -80.8498 47.9395 -86.2051 96.3134 178.9679 59.4332 -62.1559 71.4987 -50.4484 -169.8155 108.7204 -129.5761 -13.5804 -76.7492 44.9544 160.95 -69.8644 53.2752 166.7022 116.0362 -120.8243 -7.3973 -1.9633 177.1807 172.1747 -8.6813 -59.8234 60.6619 -179.9353 179.2853 -60.2293 59.1735 60.341 -179.1736 -59.7708 -179.5226 -59.7752 61.1314 59.4153 179.1627 -59.9307 -57.6031 62.1443 -176.9491 107.6826 -67.4314 -71.4952 113.3908 -176.3945 0.6124 -1.5736 175.4334 177.1842 -61.317 56.0476 0.0816 121.5803 -121.055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00131 0.00149 0.00223 0.00253 0.00286 0.00306 0.00590 0.00638 0.00820 0.00876 0.01249 0.01460 0.01884 0.02952 0.03274 0.04300 0.04404 0.04456 0.04493 0.04541 0.04625 0.04878 0.04925 0.05225 0.05459 0.05683 0.06489 0.08161 0.08354 0.08480 0.08537 0.08608 0.08781 0.11432 0.12014 0.12209 0.12264 0.12301 0.12335 0.12495 0.12548 0.12681 0.13567 0.13860 0.14008 0.14286 0.14360 0.14697 0.14819 0.15153 0.16211 0.16424 0.16702 0.17948 0.18504 0.18691 0.18792 0.19083 0.19222 0.19528 0.21328 0.22413 0.22997 0.24240 0.24437 0.26467 0.27454 0.27904 0.28809 0.29138 0.30667 0.31852 0.32625 0.32694 0.33034 0.33059 0.33270 0.33327 0.33392 0.33464 0.33499 0.33569 0.33700 0.33786 0.33966 0.34223 0.34277 0.34343 0.34384 0.34511 0.35285 0.35449 0.35720 0.35849 0.36533 0.38106 0.39335 0.40436 0.44093 0.52929 0.56992 0.63057 0.71064 0.77518 Angle between quadratic step and forces= 65.01 degrees. 1 2 3 0.00158666 0.00000143 0.00000000 0.00000092 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.32479 3.05110 3.01120 3.01897 2.79456 2.63958 2.32005 2.74457 2.73229 2.77664 2.77199 2.55986 2.89053 2.06466 2.06344 2.88784 2.06614 2.05450 2.86115 2.06415 2.06134 2.06701 2.06645 2.06344 2.06586 2.52103 2.81476 2.05563 2.06809 2.06746 2.05555 2.06285 2.06386 2.06425 2.06341 2.05634 1.77333 1.78169 2.01100 1.79314 2.03925 2.02678 2.17509 2.08100 2.08957 2.05921 2.04673 2.17290 1.97216 1.88947 1.86855 1.91453 1.93440 1.88179 1.97251 1.87664 1.89022 1.94130 1.93765 1.83942 2.15180 2.08578 2.04550 1.93902 1.92079 1.92200 1.89778 1.89194 1.89133 1.91610 1.93323 1.94827 1.89289 1.87961 1.89208 2.00743 2.11597 2.15658 2.04633 1.97760 2.25824 1.95309 1.91483 1.90622 1.90766 1.90733 1.87295 1.84512 1.92385 1.91726 1.93005 1.92330 1.92292 1.92017 1.92707 1.85004 1.92469 1.91685 1.92374 2.77859 -1.65607 0.55649 -1.25646 -3.09600 0.94718 3.03900 -1.41110 0.83670 -1.50456 1.68099 3.12358 1.03731 -1.08482 1.24789 -0.88049 -2.96384 1.89753 -2.26153 -0.23702 -1.33953 0.78460 2.80911 -1.21936 0.92983 2.90950 2.02521 -2.10878 -0.12911 -0.03427 3.09239 3.00502 -0.15152 -1.04412 1.05875 -3.14046 3.12912 -1.05120 1.03277 1.05315 -3.12717 -1.04320 -3.13326 -1.04327 1.06694 1.03699 3.12698 -1.04599 -1.00536 1.08462 -3.08835 1.87942 -1.17690 -1.24783 1.97904 -3.07867 0.01069 -0.02746 3.06189 3.09245 -1.07018 0.97822 0.00142 2.12198 -2.11281 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00002 -0.00000 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00018 -0.00010 -0.00006 -0.00009 -0.00007 0.00014 0.00010 0.00008 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00004 0.00000 0.00004 0.00003 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00004 0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00006 -0.00069 -0.00077 -0.00070 -0.00027 -0.00019 -0.00024 0.00279 0.00293 0.00286 0.00006 -0.00011 0.00105 0.00101 0.00105 -0.00095 -0.00099 -0.00093 -0.00000 -0.00003 -0.00002 0.00004 0.00001 0.00002 0.00006 0.00007 0.00006 0.00001 0.00002 0.00001 -0.00006 -0.00008 -0.00000 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00003 -0.00007 -0.00012 -0.00005 -0.00010 -0.00010 0.00011 -0.00005 0.00016 -0.00104 -0.00108 -0.00108 -0.00124 -0.00128 -0.00128 0.00001 -0.00004 0.00001 -0.00002 -0.00000 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00018 -0.00010 -0.00006 -0.00009 -0.00007 0.00014 0.00010 0.00008 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00004 0.00000 0.00004 0.00003 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00004 0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00006 -0.00069 -0.00077 -0.00070 -0.00027 -0.00019 -0.00024 0.00279 0.00293 0.00286 0.00006 -0.00011 0.00105 0.00101 0.00105 -0.00095 -0.00099 -0.00093 -0.00000 -0.00003 -0.00002 0.00004 0.00001 0.00002 0.00006 0.00007 0.00006 0.00001 0.00002 0.00001 -0.00006 -0.00008 -0.00000 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00003 -0.00007 -0.00012 -0.00005 -0.00010 -0.00010 0.00011 -0.00005 0.00016 -0.00104 -0.00108 -0.00108 -0.00124 -0.00128 -0.00128 3.32480 3.05107 3.01121 3.01895 2.79455 2.63954 2.32005 2.74455 2.73229 2.77664 2.77201 2.55987 2.89052 2.06466 2.06344 2.88784 2.06614 2.05450 2.86112 2.06414 2.06135 2.06701 2.06645 2.06344 2.06586 2.52103 2.81476 2.05563 2.06810 2.06745 2.05554 2.06284 2.06386 2.06424 2.06342 2.05633 1.77351 1.78159 2.01094 1.79304 2.03918 2.02692 2.17519 2.08108 2.08954 2.05922 2.04673 2.17290 1.97215 1.88947 1.86856 1.91451 1.93441 1.88179 1.97252 1.87666 1.89021 1.94129 1.93764 1.83941 2.15180 2.08580 2.04549 1.93902 1.92079 1.92201 1.89778 1.89194 1.89132 1.91610 1.93323 1.94828 1.89288 1.87961 1.89208 2.00739 2.11597 2.15661 2.04635 1.97760 2.25822 1.95311 1.91484 1.90620 1.90761 1.90737 1.87295 1.84514 1.92382 1.91728 1.93009 1.92329 1.92290 1.92016 1.92708 1.85005 1.92472 1.91687 1.92368 2.77790 -1.65684 0.55579 -1.25673 -3.09619 0.94694 3.04180 -1.40816 0.83956 -1.50451 1.68087 3.12462 1.03832 -1.08377 1.24694 -0.88148 -2.96477 1.89753 -2.26156 -0.23705 -1.33948 0.78462 2.80913 -1.21930 0.92990 2.90957 2.02522 -2.10876 -0.12909 -0.03432 3.09231 3.00501 -0.15154 -1.04415 1.05871 -3.14051 3.12910 -1.05122 1.03275 1.05314 -3.12719 -1.04322 -3.13323 -1.04325 1.06697 1.03699 3.12698 -1.04599 -1.00534 1.08465 -3.08832 1.87934 -1.17702 -1.24788 1.97894 -3.07876 0.01080 -0.02751 3.06205 3.09141 -1.07127 0.97713 0.00018 2.12069 -2.11409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.007606 0.001587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.514359e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1862.7045268252 37 37 37 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 -0.0461190500 0.000000 5.038714 0.000000 3.982788 1.614573 0.000000 3.593589 3.938274 3.076282 0.000000 6.156110 1.593459 2.486155 4.085948 0.000000 5.946779 1.597569 2.497793 5.371141 2.492798 0.000000 4.840979 1.478815 2.613159 4.110620 2.617993 2.611466 0.000000 3.324576 3.941300 3.719589 2.273306 4.554613 5.430027 3.265333 0.000000 4.633382 4.807396 4.765573 2.716420 5.007073 6.382355 4.132657 1.469332 0.000000 3.408972 4.135869 4.195716 3.626072 5.092643 5.419872 3.057801 1.466876 2.516611 0.000000 2.764215 3.533823 2.810864 1.227718 4.116516 4.962276 3.376365 1.354621 2.412016 2.497512 0.000000 4.899897 6.147900 5.828935 3.181989 6.314343 7.717164 5.574548 2.500934 1.529601 3.524551 3.142945 0.000000 3.713733 5.644335 5.584057 4.617067 6.612916 6.866372 4.537710 2.498000 3.160540 1.528180 3.552630 3.614190 0.000000 1.759403 3.393908 2.331739 2.372906 4.407044 4.472807 3.401366 2.449949 3.798698 2.887222 1.514053 4.485233 3.872780 0.000000 2.703618 2.668464 1.396807 3.102259 3.815499 3.404335 3.119492 3.462963 4.766403 3.752355 2.511065 5.639430 4.917593 1.334070 0.000000 3.211132 3.530839 2.411668 4.508246 4.782390 3.621615 4.082813 4.836424 6.202665 4.877807 3.940033 7.025284 5.889493 2.553483 1.489508 0.000000 6.212767 2.628470 3.126005 3.421927 1.452362 3.876755 3.196498 4.067138 4.132250 4.915436 3.725886 5.334841 6.350484 4.492055 4.294740 5.530245 0.000000 7.118257 2.633120 3.879250 6.569876 3.237012 1.445868 3.146559 6.330676 7.176133 6.118603 6.095992 8.611260 7.528806 5.702794 4.729425 4.884559 4.611585 0.000000 5.185947 4.487194 4.515086 2.490243 4.355171 6.082949 4.053211 2.087721 1.092571 3.273646 2.583445 2.158657 4.169148 4.052257 4.813531 6.298331 3.277510 6.878077 0.000000 5.286567 5.127646 5.377594 3.739721 5.365365 6.652735 4.193116 2.071861 1.091924 2.505830 3.274945 2.172550 2.992668 4.511050 5.411494 6.799883 4.558379 7.252839 1.765260 0.000000 4.428974 3.990677 4.460689 4.187904 4.843965 5.247743 2.683137 2.076767 2.707507 1.093357 3.177549 3.962618 2.177323 3.675595 4.303849 5.429191 4.689668 5.720002 3.298078 2.330098 0.000000 2.890168 3.681801 3.645514 3.795759 4.903216 4.767637 2.707158 2.082137 3.405066 1.087197 2.580591 4.406237 2.170063 2.370511 3.020940 3.957454 5.017800 5.520338 4.011303 3.526987 1.734473 0.000000 4.724567 6.679640 6.333879 3.865311 7.055393 8.198951 5.962706 2.777820 2.176148 3.428136 3.563682 1.092299 3.057063 4.677215 5.930148 7.214268 6.205881 9.073500 3.072733 2.528245 3.985382 4.322944 0.000000 4.598460 6.166601 5.587355 2.650676 6.286245 7.707987 5.832201 2.767680 2.161894 4.004240 2.915309 1.090816 4.208479 4.212105 5.361339 6.716021 5.303831 8.740470 2.494515 3.071778 4.596706 4.703723 1.774372 0.000000 5.991465 6.860074 6.660396 3.972434 6.831124 8.452610 6.283442 3.436944 2.165015 4.408601 4.101834 1.093812 4.456681 5.511453 6.608823 8.029052 5.701514 9.274928 2.490332 2.510868 4.662858 5.357075 1.773079 1.771483 0.000000 4.259498 6.038801 6.123336 5.576272 7.139916 7.094341 4.813316 3.430738 4.135255 2.159255 4.443958 4.671430 1.093518 4.529372 5.417934 6.206129 7.036479 7.608258 5.101973 3.802179 2.508720 2.491166 4.075517 5.300330 5.454944 0.000000 3.055150 6.042966 5.689856 4.529661 7.049859 7.239293 5.122538 2.769809 3.553715 2.170459 3.512224 3.668983 1.091928 3.654322 4.819561 5.696152 6.785706 8.050091 4.566766 3.667043 3.082812 2.533452 2.982860 4.036096 4.611540 1.773143 0.000000 4.576812 6.255385 6.274341 4.902959 7.029070 7.581761 5.119489 2.793553 2.911440 2.182183 4.008846 3.147785 1.093206 4.646306 5.745567 6.834046 6.568296 8.197718 3.975265 2.535442 2.539382 3.083790 2.490718 3.946457 3.799394 1.765658 1.772372 0.000000 2.735985 4.473289 3.353083 4.908979 5.773384 4.628906 4.798260 5.077730 6.498114 5.002479 4.248198 7.160525 5.762337 2.741954 2.147283 1.087792 6.415000 5.817062 6.748807 7.095748 5.696415 4.055855 7.199654 6.834398 8.215059 6.021472 5.406116 6.758235 0.000000 3.966675 3.332762 2.693101 5.217931 4.723149 3.045193 3.821291 5.251217 6.622013 5.063153 4.547710 7.604901 6.130627 3.248867 2.125073 1.094384 5.686669 4.127235 6.711082 7.079104 5.439477 4.065932 7.783725 7.420764 8.586631 6.291848 6.086810 7.104774 1.779869 0.000000 3.950949 3.920490 2.646443 4.807851 4.917535 3.836101 4.774698 5.562130 6.839036 5.797923 4.499565 7.608647 6.852518 3.240176 2.118586 1.094054 5.695339 5.162718 6.803902 7.523671 6.336732 4.944867 7.890864 7.180097 8.577156 7.239147 6.621913 7.752811 1.779393 1.762732 0.000000 7.222338 3.509715 4.007469 4.231483 2.036785 4.515498 4.179835 5.067658 4.954510 5.964180 4.709695 6.056184 7.373145 5.503161 5.250388 6.414757 1.087749 5.117518 3.987492 5.356882 5.692647 6.102118 7.002145 5.988516 6.279365 8.072791 7.815498 7.521225 7.340239 6.562484 6.454688 0.000000 5.523753 2.887156 2.792716 2.465558 2.096985 4.237658 3.503327 3.608655 3.732369 4.684146 3.008749 4.742605 6.047126 3.851722 3.800303 5.113820 1.091612 5.222306 2.899658 4.395763 4.698909 4.789164 5.630607 4.528362 5.189777 6.840835 6.323831 6.284332 5.920611 5.474080 5.231754 1.791577 0.000000 6.266350 2.902028 3.649274 3.595058 2.092702 4.270925 2.933862 3.654511 3.522960 4.383441 3.692968 4.847354 5.766744 4.630157 4.639802 5.953134 1.092148 4.816555 2.705119 3.737986 3.986260 4.658888 5.682597 5.032093 5.141075 6.418961 6.336082 5.873754 6.759512 6.050679 6.293261 1.787816 1.790746 0.000000 7.844225 2.982704 4.334496 6.815471 3.024172 2.089274 3.576465 6.702079 7.360424 6.631394 6.488865 8.817591 8.088210 6.307872 5.388954 5.705687 4.340933 1.092354 6.921934 7.414447 6.140599 6.172567 9.379877 8.958864 9.377878 8.236035 8.665951 8.651913 6.692704 5.054721 5.891024 4.638452 5.113140 4.566645 0.000000 6.983013 2.832333 4.204879 6.659552 3.660651 2.093824 2.789234 6.041060 6.883640 5.610376 6.026184 8.352927 6.940990 5.673006 4.869491 5.104436 4.877063 1.091908 6.707793 6.818902 5.103019 5.040597 8.725907 8.604064 9.013766 6.905602 7.551535 7.596424 5.923706 4.304230 5.588499 5.495368 5.506281 4.844200 1.792262 0.000000 7.626806 3.509502 4.504634 7.387268 4.157589 2.035184 4.089291 7.216988 8.151984 6.947428 6.902087 9.557176 8.307546 6.325801 5.233503 5.083018 5.579793 1.088167 7.886063 8.256075 6.614105 6.243248 9.982515 9.642196 10.264708 8.321172 8.769299 9.047392 5.976028 4.205782 5.262611 6.041942 6.128211 5.864899 1.784292 1.788238 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0203,2.5263,-.3187;2.0767,-.3705,.1417;1.3901,.5756,-.972;-1.2913,-.6255,-1.8836;2.4949,-1.6382,-.7285;3.474,.3636,.3887;1.2546,-.6275,1.3437;-1.844,-.7318,.3189;-2.4207,-2.0687,.1215;-1.7556,-.2158,1.6892;-1.3279,-.1116,-.7692;-3.804,-2.0325,-.5303;-3.1196,.1222,2.2896;-.7935,1.2919,-.5773;.4966,1.6119,-.6913;1.1484,2.9495,-.6218;1.4631,-2.5405,-1.2086;4.3567,-.1077,1.4324;-1.7354,-2.6486,-.5012;-2.466,-2.5461,1.1025;-1.2333,-.9652,2.2901;-1.1049,.6552,1.6848;-4.5119,-1.4679,.0808;-3.7416,-1.5667,-1.5146;-4.1885,-3.049,-.6537;-2.9919,.5086,3.3045;-3.6282,.8816,1.6921;-3.7636,-.7593,2.3483;.4259,3.7446,-.4511;1.8911,2.9569,.182;1.6806,3.1399,-1.5586;1.9832,-3.3038,-1.7832;.7541,-2.0015,-1.8398;.9439,-2.9945,-.3617;4.7987,-1.0642,1.1446;3.8129,-.21,2.3737;5.1364,.6453,1.5284; 0.4806189 0.2647822 0.2200374 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= 526 RedAO= T EigKep= 2.29D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33220853363 -1625.33220853344 0.000000000197 -1625.33220853 2 1.620485350529e+03 -7.557897634609e+03 2.449421667772e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11454 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686147129. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.53D-14 1.00D-09 XBig12= 1.48D+02 4.44D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.53D-14 1.00D-09 XBig12= 3.63D+01 1.55D+00. 111 vectors produced by pass 2 Test12= 3.53D-14 1.00D-09 XBig12= 3.45D-01 6.39D-02. 111 vectors produced by pass 3 Test12= 3.53D-14 1.00D-09 XBig12= 1.99D-03 4.02D-03. 111 vectors produced by pass 4 Test12= 3.53D-14 1.00D-09 XBig12= 6.73D-06 1.59D-04. 89 vectors produced by pass 5 Test12= 3.53D-14 1.00D-09 XBig12= 1.09D-08 6.19D-06. 26 vectors produced by pass 6 Test12= 3.53D-14 1.00D-09 XBig12= 1.12D-11 2.87D-07. 3 vectors produced by pass 7 Test12= 3.53D-14 1.00D-09 XBig12= 1.24D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 673 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.429 6.583 176.136 -5.243 3.190 154.377 261.852 2.592 238.267 -14.485 3.725 242.069 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21441.300S Fri Feb 2 17:47:13 2024 -101.56505 -77.20689 -19.17654 -19.16894 -19.16478 -19.09617 -19.09262 -14.34781 -10.28277 -10.26401 -10.24231 -10.24186 -10.23133 -10.20850 -10.20542 -10.18501 -10.16534 -10.16124 -9.47956 -7.24429 -7.23424 -7.23405 -6.68733 -4.84993 -4.84929 -4.84775 -1.12183 -1.06809 -1.05252 -1.04602 -0.98243 -0.94328 -0.88684 -0.79590 -0.77474 -0.75571 -0.74341 -0.71923 -0.71257 -0.65979 -0.64051 -0.63189 -0.57856 -0.55833 -0.53756 -0.53552 -0.49902 -0.49198 -0.48510 -0.48009 -0.47657 -0.46415 -0.46386 -0.46051 -0.45419 -0.43846 -0.43525 -0.42617 -0.42165 -0.41358 -0.40676 -0.39748 -0.38825 -0.38138 -0.37709 -0.36961 -0.36808 -0.36145 -0.35850 -0.35727 -0.34488 -0.34241 -0.33663 -0.32830 -0.31118 -0.30451 -0.27331 -0.25143 -0.24737 -0.02869 -0.00986 -0.00616 0.00315 0.00860 0.01188 0.02149 0.02456 0.02756 0.03647 0.03864 0.04374 0.04881 0.05270 0.05375 0.05960 0.06243 0.07087 0.07229 0.07368 0.07611 0.07911 0.08679 0.08968 0.09245 0.09569 0.09690 0.09874 0.10425 0.10659 0.11103 0.11383 0.11849 0.12452 0.12556 0.12886 0.13213 0.13528 0.13817 0.14124 0.14493 0.14715 0.14993 0.15814 0.16202 0.16532 0.17005 0.17228 0.17511 0.17823 0.18286 0.18697 0.19293 0.19357 0.19747 0.19990 0.20110 0.20538 0.20771 0.21268 0.21542 0.21826 0.22352 0.22726 0.23195 0.23629 0.23941 0.24267 0.24662 0.25198 0.25924 0.26201 0.26504 0.26954 0.27332 0.27595 0.27892 0.27980 0.28934 0.28975 0.29214 0.29456 0.30090 0.31039 0.31785 0.31939 0.32103 0.32986 0.33552 0.33581 0.34212 0.34688 0.35242 0.36137 0.36484 0.36977 0.37995 0.38444 0.39230 0.39331 0.39960 0.40579 0.41646 0.41959 0.42316 0.42555 0.43424 0.43847 0.44488 0.44803 0.44862 0.45940 0.46488 0.46969 0.47871 0.48001 0.48441 0.49724 0.50290 0.51076 0.51728 0.52183 0.52791 0.53274 0.53532 0.54670 0.55726 0.56677 0.56737 0.57915 0.58302 0.59528 0.59825 0.60726 0.61212 0.61830 0.62653 0.63134 0.63319 0.64457 0.64908 0.65546 0.66049 0.67232 0.67836 0.68560 0.68647 0.69314 0.69909 0.71103 0.71561 0.72328 0.73206 0.73303 0.73907 0.74471 0.74914 0.75722 0.77282 0.77334 0.78352 0.80064 0.80365 0.80727 0.81949 0.84137 0.85653 0.87713 0.88113 0.88932 0.90302 0.91350 0.91622 0.92654 0.95263 0.96072 0.96725 0.96751 0.98025 0.99785 1.00837 1.01043 1.03290 1.04151 1.04623 1.05728 1.06024 1.06783 1.08110 1.08882 1.10217 1.11277 1.13262 1.13402 1.14726 1.17869 1.18760 1.20376 1.21129 1.21888 1.22110 1.23902 1.25116 1.25435 1.27044 1.28151 1.28355 1.29102 1.31043 1.31544 1.34010 1.35268 1.35990 1.36963 1.37707 1.38951 1.40214 1.41874 1.42716 1.43996 1.45084 1.46440 1.47002 1.47476 1.48667 1.49221 1.50444 1.52763 1.53184 1.53623 1.54168 1.55147 1.55599 1.56036 1.56255 1.56962 1.57706 1.58222 1.58624 1.60047 1.61415 1.62217 1.62529 1.63555 1.64453 1.65557 1.66192 1.66431 1.67533 1.68332 1.68980 1.69293 1.69888 1.71037 1.71581 1.72223 1.72716 1.74886 1.76883 1.77738 1.78317 1.80026 1.81867 1.82553 1.83194 1.83984 1.84434 1.85722 1.86882 1.87195 1.89034 1.90833 1.91347 1.92469 1.93662 1.94333 1.96686 1.98598 2.00386 2.00929 2.04271 2.05899 2.07500 2.09871 2.11964 2.12577 2.13108 2.15016 2.15772 2.16968 2.18684 2.19944 2.21312 2.23013 2.25375 2.26426 2.27701 2.30469 2.32404 2.34770 2.35598 2.38769 2.39245 2.41757 2.42891 2.44210 2.44670 2.45478 2.46463 2.47433 2.48121 2.48794 2.50051 2.50686 2.51995 2.52786 2.53179 2.53664 2.53810 2.55242 2.56036 2.57358 2.58734 2.59602 2.60300 2.61514 2.61856 2.63256 2.64123 2.65840 2.66918 2.69099 2.69544 2.70640 2.70978 2.72046 2.75400 2.76702 2.77454 2.78582 2.78919 2.79682 2.82465 2.83391 2.85795 2.87184 2.87897 2.89225 2.89561 2.91590 2.93120 2.94063 2.94596 2.95095 2.97587 2.98194 2.98668 3.00230 3.01647 3.02351 3.03289 3.04305 3.05223 3.08871 3.09375 3.11374 3.13841 3.17180 3.18218 3.23126 3.24433 3.26992 3.29150 3.34245 3.37748 3.40989 3.44248 3.44566 3.50920 3.56214 3.61757 3.64014 3.72354 3.76906 3.78402 3.79014 3.79301 3.79839 3.80128 3.81608 3.82231 3.82563 3.83598 3.84005 3.86468 3.87675 3.99270 4.01835 4.04717 4.06967 4.18636 4.19809 4.28108 4.28551 4.88455 4.97299 5.00397 5.01418 5.03910 5.07423 5.10070 5.14991 5.16857 5.21218 5.22980 5.29887 5.34951 5.44883 5.49959 5.61666 5.82093 7.35251 9.82122 13.99616 14.03085 14.12222 23.57675 23.86520 23.89147 23.89700 23.90572 23.91629 23.95911 24.00079 24.00979 24.19739 25.94363 26.26353 26.73645 35.56970 49.89691 49.90717 49.91935 49.96182 50.05559 163.45902 215.82155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.332513 0.409681 -0.117439 -0.195908 -0.145959 -0.136844 -0.316030 0.325381 -0.157967 -0.155427 -1.422499 -0.423990 -0.646662 1.243135 -0.621278 -0.532236 -0.321855 -0.321268 0.158104 0.146147 0.192574 0.209976 0.131025 0.168671 0.136907 0.149428 0.163948 0.138492 0.170792 0.173629 0.180280 0.164565 0.221306 0.176211 0.172414 0.182687 0.167496 -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 Cl P O O O O O N C C C C C C C C C C 0.332513 0.409681 -0.117439 -0.195908 -0.145959 -0.136844 -0.316030 0.325381 0.146285 0.247123 -1.422499 0.012612 -0.194793 1.243135 -0.621278 -0.007535 0.240227 0.201328 0.00000 6.00331490e-01 -2.48995542e-01 1.09808807e+00 2.00428818e+02 6.58345387e+00 1.76136014e+02 -5.24279419e+00 3.18968269e+00 1.54377305e+02 -2.2112 0.0022 0.0027 0.0029 4.6829 6.5421 15.5134 37.5111 49.8117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3899 37.5033 49.8106 59.5199 68.2680 81.9778 87.3186 102.5660 104.4282 110.5134 122.6597 132.6789 145.7364 152.9432 163.7596 183.4366 187.8022 211.3883 219.3317 237.6303 256.1200 285.9857 306.0563 321.5815 356.9108 378.2129 396.2838 413.5580 433.9152 469.0380 480.3299 495.3920 533.6033 546.6119 628.9887 663.4990 727.7313 760.1007 792.9633 795.8775 822.7800 839.7443 843.2943 947.6763 982.0115 1007.2101 1035.7970 1041.5342 1060.8976 1066.2037 1077.2440 1086.6329 1111.6017 1126.9595 1171.0619 1174.1077 1177.3993 1195.8652 1201.1394 1225.0301 1247.3114 1267.3642 1302.9817 1345.8925 1377.3555 1392.7781 1411.5779 1418.5389 1419.5194 1464.0183 1472.3862 1476.1674 1477.6810 1478.4726 1487.4061 1491.7903 1492.4797 1496.7092 1498.3553 1501.8033 1502.0281 1510.3699 1512.8077 1517.1800 1687.1190 1723.9106 3028.8512 3030.2107 3032.4352 3034.8020 3037.4264 3046.7963 3053.0925 3080.1278 3086.8133 3088.3140 3098.5828 3107.1612 3111.1779 3119.6688 3122.6280 3140.9248 3143.9718 3149.1356 3150.4353 4.6692 3.3616 4.2160 4.6502 3.9049 3.3020 3.4059 3.0869 2.1757 1.3126 2.4437 1.2545 4.4355 1.4940 2.5286 3.4209 2.7299 4.0452 1.5494 2.1681 1.3943 7.0082 3.9310 2.6991 5.2608 5.3610 4.0863 3.7594 2.8828 6.1375 8.2921 5.2566 5.5835 6.8719 4.5048 4.3415 8.4482 7.5728 1.2109 1.4266 3.9712 8.3979 2.9116 2.1294 2.8538 9.3000 2.4563 9.2007 1.5582 7.1859 2.1654 2.0547 1.7604 1.6875 1.2575 1.2779 2.4244 1.3758 1.3674 4.1922 2.6151 12.3677 1.4306 1.3755 1.2624 1.2802 1.2601 1.2659 1.2749 2.0031 1.1279 1.0479 1.1153 1.0897 1.1254 1.0478 1.0480 1.0499 1.0699 1.0518 1.0985 1.0513 1.0611 1.1202 9.6032 9.2697 1.0353 1.0391 1.0365 1.0301 1.0303 1.0607 1.0731 1.1000 1.1037 1.1016 1.1004 1.0999 1.1082 1.1078 1.1031 1.0928 1.1053 1.0985 1.1066 0.0007 0.0028 0.0062 0.0097 0.0107 0.0131 0.0153 0.0191 0.0140 0.0094 0.0217 0.0130 0.0555 0.0206 0.0400 0.0678 0.0567 0.1065 0.0439 0.0721 0.0539 0.3377 0.2169 0.1645 0.3948 0.4518 0.3781 0.3788 0.3198 0.7955 1.1272 0.7601 0.9367 1.2097 1.0501 1.1261 2.6361 2.5778 0.4486 0.5324 1.5840 3.4891 1.2199 1.1267 1.6215 5.5587 1.5527 5.8806 1.0333 4.8129 1.4805 1.4294 1.2817 1.2628 1.0161 1.0379 1.9802 1.1592 1.1623 3.7067 2.3971 11.7042 1.4310 1.4680 1.4110 1.4632 1.4793 1.5008 1.5136 2.5295 1.4407 1.3453 1.4349 1.4034 1.4670 1.3739 1.3754 1.3857 1.4152 1.3977 1.4602 1.4130 1.4308 1.5192 16.1049 16.2310 5.5958 5.6214 5.6156 5.5899 5.6004 5.8013 5.8934 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Phosphamidon_E CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 544 A 526 A 526 831 544 79 79 1862.7045268252 37 37 37 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 -0.0461190500 0.000000 5.038714 0.000000 3.982788 1.614573 0.000000 3.593589 3.938274 3.076282 0.000000 6.156110 1.593459 2.486155 4.085948 0.000000 5.946779 1.597569 2.497793 5.371141 2.492798 0.000000 4.840979 1.478815 2.613159 4.110620 2.617993 2.611466 0.000000 3.324576 3.941300 3.719589 2.273306 4.554613 5.430027 3.265333 0.000000 4.633382 4.807396 4.765573 2.716420 5.007073 6.382355 4.132657 1.469332 0.000000 3.408972 4.135869 4.195716 3.626072 5.092643 5.419872 3.057801 1.466876 2.516611 0.000000 2.764215 3.533823 2.810864 1.227718 4.116516 4.962276 3.376365 1.354621 2.412016 2.497512 0.000000 4.899897 6.147900 5.828935 3.181989 6.314343 7.717164 5.574548 2.500934 1.529601 3.524551 3.142945 0.000000 3.713733 5.644335 5.584057 4.617067 6.612916 6.866372 4.537710 2.498000 3.160540 1.528180 3.552630 3.614190 0.000000 1.759403 3.393908 2.331739 2.372906 4.407044 4.472807 3.401366 2.449949 3.798698 2.887222 1.514053 4.485233 3.872780 0.000000 2.703618 2.668464 1.396807 3.102259 3.815499 3.404335 3.119492 3.462963 4.766403 3.752355 2.511065 5.639430 4.917593 1.334070 0.000000 3.211132 3.530839 2.411668 4.508246 4.782390 3.621615 4.082813 4.836424 6.202665 4.877807 3.940033 7.025284 5.889493 2.553483 1.489508 0.000000 6.212767 2.628470 3.126005 3.421927 1.452362 3.876755 3.196498 4.067138 4.132250 4.915436 3.725886 5.334841 6.350484 4.492055 4.294740 5.530245 0.000000 7.118257 2.633120 3.879250 6.569876 3.237012 1.445868 3.146559 6.330676 7.176133 6.118603 6.095992 8.611260 7.528806 5.702794 4.729425 4.884559 4.611585 0.000000 5.185947 4.487194 4.515086 2.490243 4.355171 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1.090816 4.208479 4.212105 5.361339 6.716021 5.303831 8.740470 2.494515 3.071778 4.596706 4.703723 1.774372 0.000000 5.991465 6.860074 6.660396 3.972434 6.831124 8.452610 6.283442 3.436944 2.165015 4.408601 4.101834 1.093812 4.456681 5.511453 6.608823 8.029052 5.701514 9.274928 2.490332 2.510868 4.662858 5.357075 1.773079 1.771483 0.000000 4.259498 6.038801 6.123336 5.576272 7.139916 7.094341 4.813316 3.430738 4.135255 2.159255 4.443958 4.671430 1.093518 4.529372 5.417934 6.206129 7.036479 7.608258 5.101973 3.802179 2.508720 2.491166 4.075517 5.300330 5.454944 0.000000 3.055150 6.042966 5.689856 4.529661 7.049859 7.239293 5.122538 2.769809 3.553715 2.170459 3.512224 3.668983 1.091928 3.654322 4.819561 5.696152 6.785706 8.050091 4.566766 3.667043 3.082812 2.533452 2.982860 4.036096 4.611540 1.773143 0.000000 4.576812 6.255385 6.274341 4.902959 7.029070 7.581761 5.119489 2.793553 2.911440 2.182183 4.008846 3.147785 1.093206 4.646306 5.745567 6.834046 6.568296 8.197718 3.975265 2.535442 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0.4806189 0.2647822 0.2200374 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= 526 RedAO= T EigKep= 2.29D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33220853347 -1625.33220853346 0.000000000009 -1625.33220853 2 1.620485350582e+03 -7.557897635128e+03 2.449421668237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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. PT314.200S Fri Feb 2 17:47:53 2024 -101.56505 -77.20689 -19.17654 -19.16894 -19.16478 -19.09617 -19.09262 -14.34781 -10.28277 -10.26401 -10.24231 -10.24186 -10.23133 -10.20850 -10.20542 -10.18501 -10.16534 -10.16124 -9.47956 -7.24429 -7.23424 -7.23405 -6.68733 -4.84993 -4.84929 -4.84775 -1.12183 -1.06809 -1.05252 -1.04602 -0.98243 -0.94328 -0.88684 -0.79590 -0.77474 -0.75571 -0.74341 -0.71923 -0.71257 -0.65979 -0.64051 -0.63189 -0.57856 -0.55833 -0.53756 -0.53552 -0.49902 -0.49198 -0.48510 -0.48009 -0.47657 -0.46415 -0.46386 -0.46051 -0.45419 -0.43846 -0.43525 -0.42617 -0.42165 -0.41358 -0.40676 -0.39748 -0.38825 -0.38138 -0.37709 -0.36961 -0.36808 -0.36145 -0.35850 -0.35727 -0.34488 -0.34241 -0.33663 -0.32830 -0.31118 -0.30451 -0.27331 -0.25143 -0.24737 -0.02869 -0.00986 -0.00616 0.00315 0.00860 0.01188 0.02149 0.02456 0.02756 0.03647 0.03864 0.04374 0.04881 0.05270 0.05375 0.05960 0.06243 0.07087 0.07229 0.07368 0.07611 0.07911 0.08679 0.08968 0.09245 0.09569 0.09690 0.09874 0.10425 0.10659 0.11103 0.11383 0.11849 0.12452 0.12556 0.12886 0.13213 0.13528 0.13817 0.14124 0.14493 0.14715 0.14993 0.15814 0.16202 0.16532 0.17005 0.17228 0.17511 0.17823 0.18286 0.18697 0.19293 0.19357 0.19747 0.19990 0.20110 0.20538 0.20771 0.21268 0.21542 0.21826 0.22352 0.22726 0.23195 0.23629 0.23941 0.24267 0.24662 0.25198 0.25924 0.26201 0.26504 0.26954 0.27332 0.27595 0.27892 0.27980 0.28934 0.28975 0.29214 0.29456 0.30090 0.31039 0.31785 0.31939 0.32103 0.32986 0.33552 0.33581 0.34212 0.34688 0.35242 0.36137 0.36484 0.36977 0.37995 0.38444 0.39230 0.39331 0.39960 0.40579 0.41646 0.41959 0.42316 0.42555 0.43424 0.43847 0.44488 0.44803 0.44862 0.45940 0.46488 0.46969 0.47871 0.48001 0.48441 0.49724 0.50290 0.51076 0.51728 0.52183 0.52791 0.53274 0.53532 0.54670 0.55726 0.56677 0.56737 0.57915 0.58302 0.59528 0.59825 0.60726 0.61212 0.61830 0.62653 0.63134 0.63319 0.64457 0.64908 0.65546 0.66049 0.67232 0.67836 0.68560 0.68647 0.69314 0.69909 0.71103 0.71561 0.72328 0.73206 0.73303 0.73907 0.74471 0.74914 0.75722 0.77282 0.77334 0.78352 0.80064 0.80365 0.80727 0.81949 0.84137 0.85653 0.87713 0.88113 0.88932 0.90302 0.91350 0.91622 0.92654 0.95263 0.96072 0.96725 0.96751 0.98025 0.99785 1.00837 1.01043 1.03290 1.04151 1.04623 1.05728 1.06024 1.06783 1.08110 1.08882 1.10217 1.11277 1.13262 1.13402 1.14726 1.17869 1.18760 1.20376 1.21129 1.21888 1.22110 1.23902 1.25116 1.25435 1.27044 1.28151 1.28355 1.29102 1.31043 1.31544 1.34010 1.35268 1.35990 1.36963 1.37707 1.38951 1.40214 1.41874 1.42716 1.43996 1.45084 1.46440 1.47002 1.47476 1.48667 1.49221 1.50444 1.52763 1.53184 1.53623 1.54168 1.55147 1.55599 1.56036 1.56255 1.56962 1.57706 1.58222 1.58624 1.60047 1.61415 1.62217 1.62529 1.63555 1.64453 1.65557 1.66192 1.66431 1.67533 1.68332 1.68980 1.69293 1.69888 1.71037 1.71581 1.72223 1.72716 1.74886 1.76883 1.77738 1.78317 1.80026 1.81867 1.82553 1.83194 1.83984 1.84434 1.85722 1.86882 1.87195 1.89034 1.90833 1.91347 1.92469 1.93662 1.94333 1.96686 1.98598 2.00386 2.00929 2.04271 2.05899 2.07500 2.09871 2.11964 2.12577 2.13108 2.15016 2.15772 2.16968 2.18684 2.19944 2.21312 2.23013 2.25375 2.26426 2.27701 2.30469 2.32404 2.34770 2.35598 2.38769 2.39245 2.41757 2.42891 2.44210 2.44670 2.45478 2.46463 2.47433 2.48121 2.48794 2.50051 2.50686 2.51995 2.52786 2.53179 2.53664 2.53810 2.55242 2.56036 2.57358 2.58734 2.59602 2.60300 2.61514 2.61856 2.63256 2.64123 2.65840 2.66918 2.69099 2.69544 2.70640 2.70978 2.72046 2.75400 2.76702 2.77454 2.78582 2.78919 2.79682 2.82465 2.83391 2.85795 2.87184 2.87897 2.89225 2.89561 2.91590 2.93120 2.94063 2.94596 2.95095 2.97587 2.98194 2.98668 3.00230 3.01647 3.02351 3.03289 3.04305 3.05223 3.08871 3.09375 3.11374 3.13841 3.17180 3.18218 3.23126 3.24433 3.26992 3.29150 3.34245 3.37748 3.40989 3.44248 3.44566 3.50920 3.56214 3.61757 3.64014 3.72354 3.76906 3.78402 3.79014 3.79301 3.79839 3.80128 3.81608 3.82231 3.82563 3.83598 3.84005 3.86468 3.87675 3.99270 4.01835 4.04717 4.06967 4.18636 4.19809 4.28108 4.28551 4.88455 4.97299 5.00397 5.01418 5.03910 5.07423 5.10070 5.14991 5.16857 5.21218 5.22980 5.29887 5.34951 5.44883 5.49959 5.61666 5.82093 7.35251 9.82122 13.99616 14.03085 14.12222 23.57675 23.86520 23.89147 23.89700 23.90572 23.91629 23.95911 24.00079 24.00979 24.19739 25.94363 26.26353 26.73645 35.56970 49.89691 49.90717 49.91935 49.96182 50.05559 163.45902 215.82155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.332513 0.409681 -0.117439 -0.195908 -0.145959 -0.136844 -0.316030 0.325381 -0.157967 -0.155427 -1.422499 -0.423990 -0.646662 1.243135 -0.621278 -0.532236 -0.321855 -0.321268 0.158104 0.146147 0.192574 0.209976 0.131025 0.168671 0.136907 0.149428 0.163948 0.138492 0.170792 0.173629 0.180280 0.164565 0.221306 0.176211 0.172414 0.182687 0.167496 0.00000 1.5259 -0.6329 2.7911 3.2433 -112.3636 -112.6400 -128.9169 3.5667 -0.5464 0.9364 5.6099 5.3335 -10.9434 3.5667 -0.5464 0.9364 71.4911 -12.0321 12.6089 15.2774 -9.3353 39.7865 21.1135 1.7723 -12.4253 4.8702 -3919.2973 -1913.2088 -1046.5793 -20.1909 163.2093 -12.6727 20.9301 -10.5276 4.6789 -1004.9349 -839.1669 -495.3926 -1.8702 -20.7039 -12.1548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-02-02T00:00:00.000 0 Wavefunction Phosphamidon_E CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3322085 RMSD=3.489e-10 Dipole=0.4608316,0.1472874,-1.1807348 Quadrupole=2.8251653,5.1078301,-7.9329954,-2.2224378,-1.2871627,1.4972062 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.5197497893 -1.9250099065 0.638794478 0 2.0200340864 -0.0450978538 -0.4769712234 0 1.3141873046 -0.8503253363 0.7314309865 0 -0.8285381786 0.9034908619 2.0717179729 0 2.8581249156 1.0536232298 0.316456059 0 3.1470241196 -1.073501914 -0.9507912318 0 1.1026023729 0.4453526316 -1.5280048765 0 -1.681454558 1.225896664 -0.0107110306 0 -1.8871593189 2.6510730561 0.2816850655 0 -1.9352592871 0.7602359058 -1.3783613706 0 -1.1612381189 0.45847348 0.9769296863 0 -3.1189157729 2.9111198317 1.1504950124 0 -3.4178004953 0.7740201069 -1.7487883948 0 -1.0109781678 -1.0218205435 0.6967359274 0 0.1682512111 -1.6377473846 0.5977684134 0 0.4660066199 -3.0862373276 0.4192950765 0 2.1580712909 2.1508562719 0.9609394148 0 3.9397259693 -0.7782069111 -2.123377237 0 -0.9946161302 3.0294293273 0.7855952053 0 -1.9728204331 3.1657664529 -0.6775077426 0 -1.3523656659 1.3914584758 -2.0545429616 0 -1.5165720247 -0.2376943056 -1.4824477789 0 -4.0275756738 2.5524296298 0.6618278527 0 -3.0135596739 2.4035828558 2.1102796248 0 -3.2277936317 3.983273707 1.337729447 0 -3.5470555785 0.4104933355 -2.7719813992 0 -3.990396011 0.1299778909 -1.0782287581 0 -3.8361289228 1.7828044652 -1.6992522515 0 -0.4415520867 -3.6836292323 0.3668299523 0 1.0492091345 -3.2332759126 -0.4949980413 0 1.0793014169 -3.4335901843 1.2560563161 0 2.9279065103 2.7478346937 1.4448489794 0 1.450730137 1.766210834 1.6980512334 0 1.6337770266 2.7475326433 0.2113526124 0 4.6351187733 0.036521514 -1.9091698726 0 3.2937874243 -0.5134798976 -2.9629877674 0 4.4941257702 -1.6873668531 -2.3473802231 Gaussian 16 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5198,-1.925,.6388;2.02,-.0451,-.477;1.3142,-.8503,.7314;-.8285,.9035,2.0717;2.8581,1.0536,.3165;3.147,-1.0735,-.9508;1.1026,.4454,-1.528;-1.6815,1.2259,-.0107;-1.8872,2.6511,.2817;-1.9353,.7602,-1.3784;-1.1612,.4585,.9769;-3.1189,2.9111,1.1505;-3.4178,.774,-1.7488;-1.011,-1.0218,.6967;.1683,-1.6377,.5978;.466,-3.0862,.4193;2.1581,2.1509,.9609;3.9397,-.7782,-2.1234;-.9946,3.0294,.7856;-1.9728,3.1658,-.6775;-1.3524,1.3915,-2.0545;-1.5166,-.2377,-1.4824;-4.0276,2.5524,.6618;-3.0136,2.4036,2.1103;-3.2278,3.9833,1.3377;-3.5471,.4105,-2.772;-3.9904,.13,-1.0782;-3.8361,1.7828,-1.6993;-.4416,-3.6836,.3668;1.0492,-3.2333,-.495;1.0793,-3.4336,1.2561;2.9279,2.7478,1.4448;1.4507,1.7662,1.6981;1.6338,2.7475,.2114;4.6351,.0365,-1.9092;3.2938,-.5135,-2.963;4.4941,-1.6874,-2.3474; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Phosphamidon_E CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 544 A 526 A 526 831 544 79 79 1862.7045268252 37 37 37 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 -0.0461190500 0.000000 5.038714 0.000000 3.982788 1.614573 0.000000 3.593589 3.938274 3.076282 0.000000 6.156110 1.593459 2.486155 4.085948 0.000000 5.946779 1.597569 2.497793 5.371141 2.492798 0.000000 4.840979 1.478815 2.613159 4.110620 2.617993 2.611466 0.000000 3.324576 3.941300 3.719589 2.273306 4.554613 5.430027 3.265333 0.000000 4.633382 4.807396 4.765573 2.716420 5.007073 6.382355 4.132657 1.469332 0.000000 3.408972 4.135869 4.195716 3.626072 5.092643 5.419872 3.057801 1.466876 2.516611 0.000000 2.764215 3.533823 2.810864 1.227718 4.116516 4.962276 3.376365 1.354621 2.412016 2.497512 0.000000 4.899897 6.147900 5.828935 3.181989 6.314343 7.717164 5.574548 2.500934 1.529601 3.524551 3.142945 0.000000 3.713733 5.644335 5.584057 4.617067 6.612916 6.866372 4.537710 2.498000 3.160540 1.528180 3.552630 3.614190 0.000000 1.759403 3.393908 2.331739 2.372906 4.407044 4.472807 3.401366 2.449949 3.798698 2.887222 1.514053 4.485233 3.872780 0.000000 2.703618 2.668464 1.396807 3.102259 3.815499 3.404335 3.119492 3.462963 4.766403 3.752355 2.511065 5.639430 4.917593 1.334070 0.000000 3.211132 3.530839 2.411668 4.508246 4.782390 3.621615 4.082813 4.836424 6.202665 4.877807 3.940033 7.025284 5.889493 2.553483 1.489508 0.000000 6.212767 2.628470 3.126005 3.421927 1.452362 3.876755 3.196498 4.067138 4.132250 4.915436 3.725886 5.334841 6.350484 4.492055 4.294740 5.530245 0.000000 7.118257 2.633120 3.879250 6.569876 3.237012 1.445868 3.146559 6.330676 7.176133 6.118603 6.095992 8.611260 7.528806 5.702794 4.729425 4.884559 4.611585 0.000000 5.185947 4.487194 4.515086 2.490243 4.355171 6.082949 4.053211 2.087721 1.092571 3.273646 2.583445 2.158657 4.169148 4.052257 4.813531 6.298331 3.277510 6.878077 0.000000 5.286567 5.127646 5.377594 3.739721 5.365365 6.652735 4.193116 2.071861 1.091924 2.505830 3.274945 2.172550 2.992668 4.511050 5.411494 6.799883 4.558379 7.252839 1.765260 0.000000 4.428974 3.990677 4.460689 4.187904 4.843965 5.247743 2.683137 2.076767 2.707507 1.093357 3.177549 3.962618 2.177323 3.675595 4.303849 5.429191 4.689668 5.720002 3.298078 2.330098 0.000000 2.890168 3.681801 3.645514 3.795759 4.903216 4.767637 2.707158 2.082137 3.405066 1.087197 2.580591 4.406237 2.170063 2.370511 3.020940 3.957454 5.017800 5.520338 4.011303 3.526987 1.734473 0.000000 4.724567 6.679640 6.333879 3.865311 7.055393 8.198951 5.962706 2.777820 2.176148 3.428136 3.563682 1.092299 3.057063 4.677215 5.930148 7.214268 6.205881 9.073500 3.072733 2.528245 3.985382 4.322944 0.000000 4.598460 6.166601 5.587355 2.650676 6.286245 7.707987 5.832201 2.767680 2.161894 4.004240 2.915309 1.090816 4.208479 4.212105 5.361339 6.716021 5.303831 8.740470 2.494515 3.071778 4.596706 4.703723 1.774372 0.000000 5.991465 6.860074 6.660396 3.972434 6.831124 8.452610 6.283442 3.436944 2.165015 4.408601 4.101834 1.093812 4.456681 5.511453 6.608823 8.029052 5.701514 9.274928 2.490332 2.510868 4.662858 5.357075 1.773079 1.771483 0.000000 4.259498 6.038801 6.123336 5.576272 7.139916 7.094341 4.813316 3.430738 4.135255 2.159255 4.443958 4.671430 1.093518 4.529372 5.417934 6.206129 7.036479 7.608258 5.101973 3.802179 2.508720 2.491166 4.075517 5.300330 5.454944 0.000000 3.055150 6.042966 5.689856 4.529661 7.049859 7.239293 5.122538 2.769809 3.553715 2.170459 3.512224 3.668983 1.091928 3.654322 4.819561 5.696152 6.785706 8.050091 4.566766 3.667043 3.082812 2.533452 2.982860 4.036096 4.611540 1.773143 0.000000 4.576812 6.255385 6.274341 4.902959 7.029070 7.581761 5.119489 2.793553 2.911440 2.182183 4.008846 3.147785 1.093206 4.646306 5.745567 6.834046 6.568296 8.197718 3.975265 2.535442 2.539382 3.083790 2.490718 3.946457 3.799394 1.765658 1.772372 0.000000 2.735985 4.473289 3.353083 4.908979 5.773384 4.628906 4.798260 5.077730 6.498114 5.002479 4.248198 7.160525 5.762337 2.741954 2.147283 1.087792 6.415000 5.817062 6.748807 7.095748 5.696415 4.055855 7.199654 6.834398 8.215059 6.021472 5.406116 6.758235 0.000000 3.966675 3.332762 2.693101 5.217931 4.723149 3.045193 3.821291 5.251217 6.622013 5.063153 4.547710 7.604901 6.130627 3.248867 2.125073 1.094384 5.686669 4.127235 6.711082 7.079104 5.439477 4.065932 7.783725 7.420764 8.586631 6.291848 6.086810 7.104774 1.779869 0.000000 3.950949 3.920490 2.646443 4.807851 4.917535 3.836101 4.774698 5.562130 6.839036 5.797923 4.499565 7.608647 6.852518 3.240176 2.118586 1.094054 5.695339 5.162718 6.803902 7.523671 6.336732 4.944867 7.890864 7.180097 8.577156 7.239147 6.621913 7.752811 1.779393 1.762732 0.000000 7.222338 3.509715 4.007469 4.231483 2.036785 4.515498 4.179835 5.067658 4.954510 5.964180 4.709695 6.056184 7.373145 5.503161 5.250388 6.414757 1.087749 5.117518 3.987492 5.356882 5.692647 6.102118 7.002145 5.988516 6.279365 8.072791 7.815498 7.521225 7.340239 6.562484 6.454688 0.000000 5.523753 2.887156 2.792716 2.465558 2.096985 4.237658 3.503327 3.608655 3.732369 4.684146 3.008749 4.742605 6.047126 3.851722 3.800303 5.113820 1.091612 5.222306 2.899658 4.395763 4.698909 4.789164 5.630607 4.528362 5.189777 6.840835 6.323831 6.284332 5.920611 5.474080 5.231754 1.791577 0.000000 6.266350 2.902028 3.649274 3.595058 2.092702 4.270925 2.933862 3.654511 3.522960 4.383441 3.692968 4.847354 5.766744 4.630157 4.639802 5.953134 1.092148 4.816555 2.705119 3.737986 3.986260 4.658888 5.682597 5.032093 5.141075 6.418961 6.336082 5.873754 6.759512 6.050679 6.293261 1.787816 1.790746 0.000000 7.844225 2.982704 4.334496 6.815471 3.024172 2.089274 3.576465 6.702079 7.360424 6.631394 6.488865 8.817591 8.088210 6.307872 5.388954 5.705687 4.340933 1.092354 6.921934 7.414447 6.140599 6.172567 9.379877 8.958864 9.377878 8.236035 8.665951 8.651913 6.692704 5.054721 5.891024 4.638452 5.113140 4.566645 0.000000 6.983013 2.832333 4.204879 6.659552 3.660651 2.093824 2.789234 6.041060 6.883640 5.610376 6.026184 8.352927 6.940990 5.673006 4.869491 5.104436 4.877063 1.091908 6.707793 6.818902 5.103019 5.040597 8.725907 8.604064 9.013766 6.905602 7.551535 7.596424 5.923706 4.304230 5.588499 5.495368 5.506281 4.844200 1.792262 0.000000 7.626806 3.509502 4.504634 7.387268 4.157589 2.035184 4.089291 7.216988 8.151984 6.947428 6.902087 9.557176 8.307546 6.325801 5.233503 5.083018 5.579793 1.088167 7.886063 8.256075 6.614105 6.243248 9.982515 9.642196 10.264708 8.321172 8.769299 9.047392 5.976028 4.205782 5.262611 6.041942 6.128211 5.864899 1.784292 1.788238 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0203,2.5263,-.3187;2.0767,-.3705,.1417;1.3901,.5756,-.972;-1.2913,-.6255,-1.8836;2.4949,-1.6382,-.7285;3.474,.3636,.3887;1.2546,-.6275,1.3437;-1.844,-.7318,.3189;-2.4207,-2.0687,.1215;-1.7556,-.2158,1.6892;-1.3279,-.1116,-.7692;-3.804,-2.0325,-.5303;-3.1196,.1222,2.2896;-.7935,1.2919,-.5773;.4966,1.6119,-.6913;1.1484,2.9495,-.6218;1.4631,-2.5405,-1.2086;4.3567,-.1077,1.4324;-1.7354,-2.6486,-.5012;-2.466,-2.5461,1.1025;-1.2333,-.9652,2.2901;-1.1049,.6552,1.6848;-4.5119,-1.4679,.0808;-3.7416,-1.5667,-1.5146;-4.1885,-3.049,-.6537;-2.9919,.5086,3.3045;-3.6282,.8816,1.6921;-3.7636,-.7593,2.3483;.4259,3.7446,-.4511;1.8911,2.9569,.182;1.6806,3.1399,-1.5586;1.9832,-3.3038,-1.7832;.7541,-2.0015,-1.8398;.9439,-2.9945,-.3617;4.7987,-1.0642,1.1446;3.8129,-.21,2.3737;5.1364,.6453,1.5284; 0.4806189 0.2647822 0.2200374 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= 526 RedAO= T EigKep= 2.29D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33220853347 -1625.33220853 1 1.620485350612e+03 -7.557897634933e+03 2.449421668013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8307 256.66 0.0165 0.000 77 80 -0.20721 78 80 -0.33411 78 81 -0.12543 79 80 0.52552 79 81 0.18005 -1625.15468473 2 Singlet-A 5.3490 231.79 0.0319 0.000 77 80 0.51999 77 81 0.12200 78 80 0.25866 78 81 -0.13286 79 80 0.31788 3 Singlet-A 5.3656 231.07 0.0399 0.000 77 80 -0.32160 78 80 0.44161 79 80 0.26740 79 81 -0.33936 4 Singlet-A 5.6879 217.98 0.0508 0.000 77 81 0.10791 78 81 0.63516 79 80 0.11577 79 81 0.23173 5 Singlet-A 5.9009 210.11 0.0737 0.000 77 80 -0.15867 77 81 -0.29980 78 80 0.30392 78 81 -0.14192 79 81 0.47674 6 Singlet-A 5.9433 208.61 0.0016 0.000 78 82 -0.11712 79 82 0.65240 79 84 -0.13690 7 Singlet-A 6.0681 204.32 0.0108 0.000 78 82 0.60313 78 83 -0.19177 79 83 -0.25460 8 Singlet-A 6.1937 200.18 0.0160 0.000 78 82 0.26183 79 82 0.11577 79 83 0.58946 79 85 0.13405 9 Singlet-A 6.2989 196.84 0.0095 0.000 77 80 0.11304 77 81 -0.13435 78 82 0.13574 78 83 0.59365 78 84 -0.12992 78 85 0.11892 79 85 -0.12171 10 Singlet-A 6.3807 194.31 0.0540 0.000 77 81 0.26006 78 83 0.17240 79 81 0.10412 79 82 0.11091 79 84 0.49967 79 85 0.27778 PT11196.200S Fri Feb 2 18:11:45 2024 -101.56505 -77.20689 -19.17654 -19.16894 -19.16478 -19.09617 -19.09262 -14.34781 -10.28277 -10.26401 -10.24231 -10.24186 -10.23133 -10.20850 -10.20542 -10.18501 -10.16534 -10.16124 -9.47956 -7.24429 -7.23424 -7.23405 -6.68733 -4.84993 -4.84929 -4.84775 -1.12183 -1.06809 -1.05252 -1.04602 -0.98243 -0.94328 -0.88684 -0.79590 -0.77474 -0.75571 -0.74341 -0.71923 -0.71257 -0.65979 -0.64051 -0.63189 -0.57856 -0.55833 -0.53756 -0.53552 -0.49902 -0.49198 -0.48510 -0.48009 -0.47657 -0.46415 -0.46386 -0.46051 -0.45419 -0.43846 -0.43525 -0.42617 -0.42165 -0.41358 -0.40676 -0.39748 -0.38825 -0.38138 -0.37709 -0.36961 -0.36808 -0.36145 -0.35850 -0.35727 -0.34488 -0.34241 -0.33663 -0.32830 -0.31118 -0.30451 -0.27331 -0.25143 -0.24737 -0.02869 -0.00986 -0.00616 0.00315 0.00860 0.01188 0.02149 0.02456 0.02756 0.03647 0.03864 0.04374 0.04881 0.05270 0.05375 0.05960 0.06243 0.07087 0.07229 0.07368 0.07611 0.07911 0.08679 0.08968 0.09245 0.09569 0.09690 0.09874 0.10425 0.10659 0.11103 0.11383 0.11849 0.12452 0.12556 0.12886 0.13213 0.13528 0.13817 0.14124 0.14493 0.14715 0.14993 0.15814 0.16202 0.16532 0.17005 0.17228 0.17511 0.17823 0.18286 0.18697 0.19293 0.19357 0.19747 0.19990 0.20110 0.20538 0.20771 0.21268 0.21542 0.21826 0.22352 0.22726 0.23195 0.23629 0.23941 0.24267 0.24662 0.25198 0.25924 0.26201 0.26504 0.26954 0.27332 0.27595 0.27892 0.27980 0.28934 0.28975 0.29214 0.29456 0.30090 0.31039 0.31785 0.31939 0.32103 0.32986 0.33552 0.33581 0.34212 0.34688 0.35242 0.36137 0.36484 0.36977 0.37995 0.38444 0.39230 0.39331 0.39960 0.40579 0.41646 0.41959 0.42316 0.42555 0.43424 0.43847 0.44488 0.44803 0.44862 0.45940 0.46488 0.46969 0.47871 0.48001 0.48441 0.49724 0.50290 0.51076 0.51728 0.52183 0.52791 0.53274 0.53532 0.54670 0.55726 0.56677 0.56737 0.57915 0.58302 0.59528 0.59825 0.60726 0.61212 0.61830 0.62653 0.63134 0.63319 0.64457 0.64908 0.65546 0.66049 0.67232 0.67836 0.68560 0.68647 0.69314 0.69909 0.71103 0.71561 0.72328 0.73206 0.73303 0.73907 0.74471 0.74914 0.75722 0.77282 0.77334 0.78352 0.80064 0.80365 0.80727 0.81949 0.84137 0.85653 0.87713 0.88113 0.88932 0.90302 0.91350 0.91622 0.92654 0.95263 0.96072 0.96725 0.96751 0.98025 0.99785 1.00837 1.01043 1.03290 1.04151 1.04623 1.05728 1.06024 1.06783 1.08110 1.08882 1.10217 1.11277 1.13262 1.13402 1.14726 1.17869 1.18760 1.20376 1.21129 1.21888 1.22110 1.23902 1.25116 1.25435 1.27044 1.28151 1.28355 1.29102 1.31043 1.31544 1.34010 1.35268 1.35990 1.36963 1.37707 1.38951 1.40214 1.41874 1.42716 1.43996 1.45084 1.46440 1.47002 1.47476 1.48667 1.49221 1.50444 1.52763 1.53184 1.53623 1.54168 1.55147 1.55599 1.56036 1.56255 1.56962 1.57706 1.58222 1.58624 1.60047 1.61415 1.62217 1.62529 1.63555 1.64453 1.65557 1.66192 1.66431 1.67533 1.68332 1.68980 1.69293 1.69888 1.71037 1.71581 1.72223 1.72716 1.74886 1.76883 1.77738 1.78317 1.80026 1.81867 1.82553 1.83194 1.83984 1.84434 1.85722 1.86882 1.87195 1.89034 1.90833 1.91347 1.92469 1.93662 1.94333 1.96686 1.98598 2.00386 2.00929 2.04271 2.05899 2.07500 2.09871 2.11964 2.12577 2.13108 2.15016 2.15772 2.16968 2.18684 2.19944 2.21312 2.23013 2.25375 2.26426 2.27701 2.30469 2.32404 2.34770 2.35598 2.38769 2.39245 2.41757 2.42891 2.44210 2.44670 2.45478 2.46463 2.47433 2.48121 2.48794 2.50051 2.50686 2.51995 2.52786 2.53179 2.53664 2.53810 2.55242 2.56036 2.57358 2.58734 2.59602 2.60300 2.61514 2.61856 2.63256 2.64123 2.65840 2.66918 2.69099 2.69544 2.70640 2.70978 2.72046 2.75400 2.76702 2.77454 2.78582 2.78919 2.79682 2.82465 2.83391 2.85795 2.87184 2.87897 2.89225 2.89561 2.91590 2.93120 2.94063 2.94596 2.95095 2.97587 2.98194 2.98668 3.00230 3.01647 3.02351 3.03289 3.04305 3.05223 3.08871 3.09375 3.11374 3.13841 3.17180 3.18218 3.23126 3.24433 3.26992 3.29150 3.34245 3.37748 3.40989 3.44248 3.44566 3.50920 3.56214 3.61757 3.64014 3.72354 3.76906 3.78402 3.79014 3.79301 3.79839 3.80128 3.81608 3.82231 3.82563 3.83598 3.84005 3.86468 3.87675 3.99270 4.01835 4.04717 4.06967 4.18636 4.19809 4.28108 4.28551 4.88455 4.97299 5.00397 5.01418 5.03910 5.07423 5.10070 5.14991 5.16857 5.21218 5.22980 5.29887 5.34951 5.44883 5.49959 5.61666 5.82093 7.35251 9.82122 13.99616 14.03085 14.12222 23.57675 23.86520 23.89147 23.89700 23.90572 23.91629 23.95911 24.00079 24.00979 24.19739 25.94363 26.26353 26.73645 35.56970 49.89691 49.90717 49.91935 49.96182 50.05559 163.45902 215.82155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.332513 0.409681 -0.117439 -0.195908 -0.145959 -0.136844 -0.316030 0.325381 -0.157967 -0.155427 -1.422499 -0.423990 -0.646662 1.243135 -0.621278 -0.532236 -0.321855 -0.321268 0.158104 0.146147 0.192574 0.209976 0.131025 0.168671 0.136907 0.149428 0.163948 0.138492 0.170792 0.173629 0.180280 0.164565 0.221306 0.176211 0.172414 0.182687 0.167496 0.00000 1.5259 -0.6329 2.7911 3.2433 -112.3636 -112.6400 -128.9169 3.5667 -0.5464 0.9364 5.6099 5.3335 -10.9434 3.5667 -0.5464 0.9364 71.4911 -12.0321 12.6089 15.2774 -9.3353 39.7865 21.1135 1.7723 -12.4253 4.8702 -3919.2973 -1913.2088 -1046.5793 -20.1909 163.2093 -12.6727 20.9301 -10.5276 4.6789 -1004.9349 -839.1669 -495.3926 -1.8702 -20.7039 -12.1548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-02-02T00:00:00.000 0 Electronic spectrum Phosphamidon_E CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3322085 RMSD=3.364e-09 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.5197497893 -1.9250099065 0.638794478 0 2.0200340864 -0.0450978538 -0.4769712234 0 1.3141873046 -0.8503253363 0.7314309865 0 -0.8285381786 0.9034908619 2.0717179729 0 2.8581249156 1.0536232298 0.316456059 0 3.1470241196 -1.073501914 -0.9507912318 0 1.1026023729 0.4453526316 -1.5280048765 0 -1.681454558 1.225896664 -0.0107110306 0 -1.8871593189 2.6510730561 0.2816850655 0 -1.9352592871 0.7602359058 -1.3783613706 0 -1.1612381189 0.45847348 0.9769296863 0 -3.1189157729 2.9111198317 1.1504950124 0 -3.4178004953 0.7740201069 -1.7487883948 0 -1.0109781678 -1.0218205435 0.6967359274 0 0.1682512111 -1.6377473846 0.5977684134 0 0.4660066199 -3.0862373276 0.4192950765 0 2.1580712909 2.1508562719 0.9609394148 0 3.9397259693 -0.7782069111 -2.123377237 0 -0.9946161302 3.0294293273 0.7855952053 0 -1.9728204331 3.1657664529 -0.6775077426 0 -1.3523656659 1.3914584758 -2.0545429616 0 -1.5165720247 -0.2376943056 -1.4824477789 0 -4.0275756738 2.5524296298 0.6618278527 0 -3.0135596739 2.4035828558 2.1102796248 0 -3.2277936317 3.983273707 1.337729447 0 -3.5470555785 0.4104933355 -2.7719813992 0 -3.990396011 0.1299778909 -1.0782287581 0 -3.8361289228 1.7828044652 -1.6992522515 0 -0.4415520867 -3.6836292323 0.3668299523 0 1.0492091345 -3.2332759126 -0.4949980413 0 1.0793014169 -3.4335901843 1.2560563161 0 2.9279065103 2.7478346937 1.4448489794 0 1.450730137 1.766210834 1.6980512334 0 1.6337770266 2.7475326433 0.2113526124 0 4.6351187733 0.036521514 -1.9091698726 0 3.2937874243 -0.5134798976 -2.9629877674 0 4.4941257702 -1.6873668531 -2.3473802231 Gaussian 16 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5198,-1.925,.6388;2.02,-.0451,-.477;1.3142,-.8503,.7314;-.8285,.9035,2.0717;2.8581,1.0536,.3165;3.147,-1.0735,-.9508;1.1026,.4454,-1.528;-1.6815,1.2259,-.0107;-1.8872,2.6511,.2817;-1.9353,.7602,-1.3784;-1.1612,.4585,.9769;-3.1189,2.9111,1.1505;-3.4178,.774,-1.7488;-1.011,-1.0218,.6967;.1683,-1.6377,.5978;.466,-3.0862,.4193;2.1581,2.1509,.9609;3.9397,-.7782,-2.1234;-.9946,3.0294,.7856;-1.9728,3.1658,-.6775;-1.3524,1.3915,-2.0545;-1.5166,-.2377,-1.4824;-4.0276,2.5524,.6618;-3.0136,2.4036,2.1103;-3.2278,3.9833,1.3377;-3.5471,.4105,-2.772;-3.9904,.13,-1.0782;-3.8361,1.7828,-1.6993;-.4416,-3.6836,.3668;1.0492,-3.2333,-.495;1.0793,-3.4336,1.2561;2.9279,2.7478,1.4448;1.4507,1.7662,1.6981;1.6338,2.7475,.2114;4.6351,.0365,-1.9092;3.2938,-.5135,-2.963;4.4941,-1.6874,-2.3474; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Phosphamidon_E CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 997 A 889 A 889 1284 997 79 79 1862.7045268252 37 37 37 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 -0.0461190500 0.000000 5.038714 0.000000 3.982788 1.614573 0.000000 3.593589 3.938274 3.076282 0.000000 6.156110 1.593459 2.486155 4.085948 0.000000 5.946779 1.597569 2.497793 5.371141 2.492798 0.000000 4.840979 1.478815 2.613159 4.110620 2.617993 2.611466 0.000000 3.324576 3.941300 3.719589 2.273306 4.554613 5.430027 3.265333 0.000000 4.633382 4.807396 4.765573 2.716420 5.007073 6.382355 4.132657 1.469332 0.000000 3.408972 4.135869 4.195716 3.626072 5.092643 5.419872 3.057801 1.466876 2.516611 0.000000 2.764215 3.533823 2.810864 1.227718 4.116516 4.962276 3.376365 1.354621 2.412016 2.497512 0.000000 4.899897 6.147900 5.828935 3.181989 6.314343 7.717164 5.574548 2.500934 1.529601 3.524551 3.142945 0.000000 3.713733 5.644335 5.584057 4.617067 6.612916 6.866372 4.537710 2.498000 3.160540 1.528180 3.552630 3.614190 0.000000 1.759403 3.393908 2.331739 2.372906 4.407044 4.472807 3.401366 2.449949 3.798698 2.887222 1.514053 4.485233 3.872780 0.000000 2.703618 2.668464 1.396807 3.102259 3.815499 3.404335 3.119492 3.462963 4.766403 3.752355 2.511065 5.639430 4.917593 1.334070 0.000000 3.211132 3.530839 2.411668 4.508246 4.782390 3.621615 4.082813 4.836424 6.202665 4.877807 3.940033 7.025284 5.889493 2.553483 1.489508 0.000000 6.212767 2.628470 3.126005 3.421927 1.452362 3.876755 3.196498 4.067138 4.132250 4.915436 3.725886 5.334841 6.350484 4.492055 4.294740 5.530245 0.000000 7.118257 2.633120 3.879250 6.569876 3.237012 1.445868 3.146559 6.330676 7.176133 6.118603 6.095992 8.611260 7.528806 5.702794 4.729425 4.884559 4.611585 0.000000 5.185947 4.487194 4.515086 2.490243 4.355171 6.082949 4.053211 2.087721 1.092571 3.273646 2.583445 2.158657 4.169148 4.052257 4.813531 6.298331 3.277510 6.878077 0.000000 5.286567 5.127646 5.377594 3.739721 5.365365 6.652735 4.193116 2.071861 1.091924 2.505830 3.274945 2.172550 2.992668 4.511050 5.411494 6.799883 4.558379 7.252839 1.765260 0.000000 4.428974 3.990677 4.460689 4.187904 4.843965 5.247743 2.683137 2.076767 2.707507 1.093357 3.177549 3.962618 2.177323 3.675595 4.303849 5.429191 4.689668 5.720002 3.298078 2.330098 0.000000 2.890168 3.681801 3.645514 3.795759 4.903216 4.767637 2.707158 2.082137 3.405066 1.087197 2.580591 4.406237 2.170063 2.370511 3.020940 3.957454 5.017800 5.520338 4.011303 3.526987 1.734473 0.000000 4.724567 6.679640 6.333879 3.865311 7.055393 8.198951 5.962706 2.777820 2.176148 3.428136 3.563682 1.092299 3.057063 4.677215 5.930148 7.214268 6.205881 9.073500 3.072733 2.528245 3.985382 4.322944 0.000000 4.598460 6.166601 5.587355 2.650676 6.286245 7.707987 5.832201 2.767680 2.161894 4.004240 2.915309 1.090816 4.208479 4.212105 5.361339 6.716021 5.303831 8.740470 2.494515 3.071778 4.596706 4.703723 1.774372 0.000000 5.991465 6.860074 6.660396 3.972434 6.831124 8.452610 6.283442 3.436944 2.165015 4.408601 4.101834 1.093812 4.456681 5.511453 6.608823 8.029052 5.701514 9.274928 2.490332 2.510868 4.662858 5.357075 1.773079 1.771483 0.000000 4.259498 6.038801 6.123336 5.576272 7.139916 7.094341 4.813316 3.430738 4.135255 2.159255 4.443958 4.671430 1.093518 4.529372 5.417934 6.206129 7.036479 7.608258 5.101973 3.802179 2.508720 2.491166 4.075517 5.300330 5.454944 0.000000 3.055150 6.042966 5.689856 4.529661 7.049859 7.239293 5.122538 2.769809 3.553715 2.170459 3.512224 3.668983 1.091928 3.654322 4.819561 5.696152 6.785706 8.050091 4.566766 3.667043 3.082812 2.533452 2.982860 4.036096 4.611540 1.773143 0.000000 4.576812 6.255385 6.274341 4.902959 7.029070 7.581761 5.119489 2.793553 2.911440 2.182183 4.008846 3.147785 1.093206 4.646306 5.745567 6.834046 6.568296 8.197718 3.975265 2.535442 2.539382 3.083790 2.490718 3.946457 3.799394 1.765658 1.772372 0.000000 2.735985 4.473289 3.353083 4.908979 5.773384 4.628906 4.798260 5.077730 6.498114 5.002479 4.248198 7.160525 5.762337 2.741954 2.147283 1.087792 6.415000 5.817062 6.748807 7.095748 5.696415 4.055855 7.199654 6.834398 8.215059 6.021472 5.406116 6.758235 0.000000 3.966675 3.332762 2.693101 5.217931 4.723149 3.045193 3.821291 5.251217 6.622013 5.063153 4.547710 7.604901 6.130627 3.248867 2.125073 1.094384 5.686669 4.127235 6.711082 7.079104 5.439477 4.065932 7.783725 7.420764 8.586631 6.291848 6.086810 7.104774 1.779869 0.000000 3.950949 3.920490 2.646443 4.807851 4.917535 3.836101 4.774698 5.562130 6.839036 5.797923 4.499565 7.608647 6.852518 3.240176 2.118586 1.094054 5.695339 5.162718 6.803902 7.523671 6.336732 4.944867 7.890864 7.180097 8.577156 7.239147 6.621913 7.752811 1.779393 1.762732 0.000000 7.222338 3.509715 4.007469 4.231483 2.036785 4.515498 4.179835 5.067658 4.954510 5.964180 4.709695 6.056184 7.373145 5.503161 5.250388 6.414757 1.087749 5.117518 3.987492 5.356882 5.692647 6.102118 7.002145 5.988516 6.279365 8.072791 7.815498 7.521225 7.340239 6.562484 6.454688 0.000000 5.523753 2.887156 2.792716 2.465558 2.096985 4.237658 3.503327 3.608655 3.732369 4.684146 3.008749 4.742605 6.047126 3.851722 3.800303 5.113820 1.091612 5.222306 2.899658 4.395763 4.698909 4.789164 5.630607 4.528362 5.189777 6.840835 6.323831 6.284332 5.920611 5.474080 5.231754 1.791577 0.000000 6.266350 2.902028 3.649274 3.595058 2.092702 4.270925 2.933862 3.654511 3.522960 4.383441 3.692968 4.847354 5.766744 4.630157 4.639802 5.953134 1.092148 4.816555 2.705119 3.737986 3.986260 4.658888 5.682597 5.032093 5.141075 6.418961 6.336082 5.873754 6.759512 6.050679 6.293261 1.787816 1.790746 0.000000 7.844225 2.982704 4.334496 6.815471 3.024172 2.089274 3.576465 6.702079 7.360424 6.631394 6.488865 8.817591 8.088210 6.307872 5.388954 5.705687 4.340933 1.092354 6.921934 7.414447 6.140599 6.172567 9.379877 8.958864 9.377878 8.236035 8.665951 8.651913 6.692704 5.054721 5.891024 4.638452 5.113140 4.566645 0.000000 6.983013 2.832333 4.204879 6.659552 3.660651 2.093824 2.789234 6.041060 6.883640 5.610376 6.026184 8.352927 6.940990 5.673006 4.869491 5.104436 4.877063 1.091908 6.707793 6.818902 5.103019 5.040597 8.725907 8.604064 9.013766 6.905602 7.551535 7.596424 5.923706 4.304230 5.588499 5.495368 5.506281 4.844200 1.792262 0.000000 7.626806 3.509502 4.504634 7.387268 4.157589 2.035184 4.089291 7.216988 8.151984 6.947428 6.902087 9.557176 8.307546 6.325801 5.233503 5.083018 5.579793 1.088167 7.886063 8.256075 6.614105 6.243248 9.982515 9.642196 10.264708 8.321172 8.769299 9.047392 5.976028 4.205782 5.262611 6.041942 6.128211 5.864899 1.784292 1.788238 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0203,2.5263,-.3187;2.0767,-.3705,.1417;1.3901,.5756,-.972;-1.2913,-.6255,-1.8836;2.4949,-1.6382,-.7285;3.474,.3636,.3887;1.2546,-.6275,1.3437;-1.844,-.7318,.3189;-2.4207,-2.0687,.1215;-1.7556,-.2158,1.6892;-1.3279,-.1116,-.7692;-3.804,-2.0325,-.5303;-3.1196,.1222,2.2896;-.7935,1.2919,-.5773;.4966,1.6119,-.6913;1.1484,2.9495,-.6218;1.4631,-2.5405,-1.2086;4.3567,-.1077,1.4324;-1.7354,-2.6486,-.5012;-2.466,-2.5461,1.1025;-1.2333,-.9652,2.2901;-1.1049,.6552,1.6848;-4.5119,-1.4679,.0808;-3.7416,-1.5667,-1.5146;-4.1885,-3.049,-.6537;-2.9919,.5086,3.3045;-3.6282,.8816,1.6921;-3.7636,-.7593,2.3483;.4259,3.7446,-.4511;1.8911,2.9569,.182;1.6806,3.1399,-1.5586;1.9832,-3.3038,-1.7832;.7541,-2.0015,-1.8398;.9439,-2.9945,-.3617;4.7987,-1.0642,1.1446;3.8129,-.21,2.3737;5.1364,.6453,1.5284; 0.4806189 0.2647822 0.2200374 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= 889 RedAO= T EigKep= 1.21D-06 NBF= 889 NBsUse= 889 1.00D-06 EigRej= -1.00D+00 NBFU= 889 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= 986 986 986 986 986 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33718064648 -1625.43415184058 -0.096971194103 -1625.43305307840 0.001098762183 -1625.43614164165 -0.003088563253 -1625.43621570109 -0.000074059435 -1625.43623177693 -0.000016075848 -1625.43623427591 -0.000002498977 -1625.43623447410 -0.000000198185 -1625.43623451924 -0.000000045145 -1625.43623452131 -0.000000002069 -1625.43623452166 -0.000000000346 -1625.43623452155 0.000000000102 -1625.43623452 12 1.620152473037e+03 -7.558338751851e+03 2.450091636517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322615500 LenY= 11321620494 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. PT10223.900S Fri Feb 2 18:33:18 2024 -101.56257 -77.18761 -19.17560 -19.16785 -19.16354 -19.09160 -19.09108 -14.34611 -10.27938 -10.26153 -10.23937 -10.23893 -10.22849 -10.20612 -10.20336 -10.18335 -10.16359 -10.15940 -9.47715 -7.24115 -7.23224 -7.23200 -6.66373 -4.82699 -4.82631 -4.82411 -1.11381 -1.06267 -1.04715 -1.04175 -0.97258 -0.94039 -0.88293 -0.79241 -0.77309 -0.75385 -0.73906 -0.71704 -0.70936 -0.65743 -0.63896 -0.62760 -0.57591 -0.55418 -0.53462 -0.53211 -0.49644 -0.49036 -0.48303 -0.47866 -0.47516 -0.46272 -0.46239 -0.45900 -0.45266 -0.43664 -0.43266 -0.42504 -0.41974 -0.41232 -0.40525 -0.39636 -0.38690 -0.37943 -0.37510 -0.36865 -0.36691 -0.36051 -0.35729 -0.35626 -0.34380 -0.34135 -0.33568 -0.32701 -0.30964 -0.30362 -0.27208 -0.25054 -0.24634 -0.02789 -0.00994 -0.00654 0.00284 0.00832 0.01174 0.02074 0.02395 0.02670 0.03534 0.03739 0.04269 0.04679 0.05104 0.05253 0.05806 0.06064 0.06928 0.07053 0.07259 0.07394 0.07650 0.08542 0.08838 0.09007 0.09381 0.09615 0.09710 0.10125 0.10505 0.10872 0.11186 0.11715 0.12091 0.12223 0.12472 0.12977 0.13331 0.13455 0.13819 0.14193 0.14456 0.14682 0.15441 0.15877 0.16161 0.16703 0.16856 0.17099 0.17214 0.17753 0.18197 0.18558 0.18753 0.19221 0.19305 0.19596 0.19973 0.20110 0.20657 0.20901 0.21122 0.21700 0.22184 0.22349 0.22971 0.23172 0.23459 0.23560 0.24243 0.24781 0.25005 0.25239 0.25490 0.25593 0.26296 0.26519 0.26810 0.27147 0.27631 0.27679 0.27874 0.28458 0.29241 0.29614 0.29912 0.30135 0.30880 0.30926 0.31315 0.31466 0.31750 0.31894 0.32448 0.32934 0.33341 0.33755 0.33988 0.34347 0.34825 0.35162 0.35516 0.35847 0.36217 0.36458 0.36724 0.37495 0.38612 0.38698 0.39114 0.39499 0.39819 0.40149 0.40386 0.41112 0.41369 0.41951 0.42338 0.42648 0.42934 0.43609 0.43911 0.44347 0.45061 0.45571 0.46201 0.46627 0.47251 0.47344 0.47887 0.47912 0.48468 0.49157 0.49454 0.49863 0.50034 0.50635 0.51007 0.51470 0.51981 0.52167 0.53082 0.53951 0.54315 0.54480 0.55012 0.55442 0.55932 0.56212 0.57191 0.58661 0.58797 0.59414 0.59920 0.60161 0.60469 0.60753 0.61317 0.62102 0.62586 0.62985 0.63205 0.63944 0.64105 0.64459 0.64889 0.65509 0.65846 0.65972 0.66834 0.67511 0.67834 0.68147 0.68680 0.69185 0.69745 0.69924 0.70069 0.70425 0.70870 0.71686 0.72713 0.72924 0.73187 0.73511 0.73977 0.74808 0.75444 0.76119 0.76384 0.77633 0.78634 0.79226 0.79681 0.80492 0.80685 0.81518 0.81951 0.82418 0.82673 0.83048 0.84071 0.84425 0.85154 0.85485 0.87016 0.87471 0.87768 0.88894 0.88984 0.89887 0.90187 0.91101 0.91965 0.92599 0.93107 0.93939 0.94633 0.94932 0.95742 0.96577 0.96796 0.97216 0.98182 0.98715 0.99142 0.99866 1.00623 1.01088 1.01195 1.01853 1.02562 1.02679 1.03010 1.03736 1.04736 1.05381 1.05804 1.06912 1.07009 1.07469 1.08121 1.09322 1.09799 1.09964 1.10670 1.11631 1.12070 1.12385 1.13269 1.13822 1.14221 1.14314 1.14662 1.15359 1.16183 1.16372 1.16937 1.17057 1.17681 1.18080 1.18370 1.18580 1.19236 1.19608 1.20327 1.20892 1.21458 1.22041 1.22749 1.23010 1.23348 1.23564 1.24319 1.25099 1.25720 1.26064 1.26394 1.27016 1.27258 1.27853 1.28803 1.29416 1.29594 1.30313 1.30815 1.31334 1.31689 1.32704 1.32892 1.33318 1.33549 1.34230 1.34761 1.35480 1.35936 1.36192 1.36815 1.37282 1.38188 1.38660 1.39159 1.39449 1.40595 1.41203 1.41662 1.41798 1.42721 1.43555 1.43862 1.44363 1.45272 1.46265 1.46953 1.47845 1.48199 1.48371 1.49670 1.50114 1.50720 1.51696 1.52106 1.53037 1.53996 1.54514 1.54787 1.55384 1.55926 1.56676 1.57324 1.59017 1.59372 1.60208 1.61832 1.61960 1.63745 1.64508 1.64724 1.66216 1.67061 1.67692 1.69852 1.70729 1.73720 1.74740 1.75854 1.76831 1.78497 1.79762 1.81093 1.81672 1.82375 1.83264 1.84262 1.85623 1.86292 1.87531 1.87769 1.89153 1.89433 1.90823 1.92386 1.92563 1.93349 1.93811 1.94486 1.95353 1.97021 1.97978 1.98711 1.99792 2.00472 2.01840 2.01914 2.03343 2.03906 2.04347 2.05048 2.05439 2.05985 2.07668 2.08342 2.09067 2.09128 2.11038 2.11233 2.13048 2.13329 2.14465 2.14971 2.16025 2.16920 2.17639 2.18464 2.19540 2.20510 2.20730 2.21903 2.22773 2.23100 2.23627 2.24888 2.26338 2.27534 2.28235 2.29751 2.31448 2.33221 2.33893 2.35393 2.36894 2.37511 2.38969 2.40587 2.42055 2.43762 2.45979 2.48539 2.49273 2.50589 2.51989 2.53814 2.57389 2.59504 2.60478 2.62965 2.66848 2.68276 2.70803 2.71764 2.72476 2.74634 2.75325 2.77272 2.78026 2.78329 2.79638 2.80254 2.80965 2.81881 2.83417 2.84989 2.85416 2.86991 2.88630 2.90273 2.91220 2.91434 2.92642 2.92791 2.94041 2.95381 2.95581 2.96009 2.97300 2.98120 2.99321 2.99602 3.00937 3.01540 3.02649 3.03293 3.03693 3.05076 3.06246 3.07369 3.08322 3.09145 3.10351 3.10501 3.11428 3.12325 3.14066 3.15648 3.16212 3.17091 3.17764 3.19729 3.20650 3.21102 3.22986 3.23364 3.26499 3.27325 3.27957 3.28269 3.29028 3.30041 3.30611 3.31023 3.31962 3.32586 3.32997 3.33922 3.34826 3.36129 3.36413 3.37095 3.38257 3.39593 3.39922 3.41282 3.44774 3.44997 3.46791 3.48777 3.51497 3.51903 3.52730 3.53550 3.54394 3.55420 3.56402 3.57155 3.58187 3.58754 3.59730 3.60707 3.61669 3.62398 3.64758 3.65193 3.65555 3.67051 3.67579 3.69128 3.71089 3.71612 3.71871 3.72762 3.73533 3.74367 3.75637 3.77485 3.78042 3.78725 3.79722 3.80338 3.81293 3.83328 3.83638 3.84917 3.86144 3.87455 3.89499 3.89989 3.90686 3.92703 3.93629 3.94770 3.95986 3.97952 4.00716 4.03771 4.05221 4.07191 4.10797 4.12862 4.14637 4.15094 4.16094 4.17892 4.19086 4.20354 4.20962 4.23512 4.24839 4.25454 4.26404 4.27665 4.28060 4.29725 4.30271 4.31651 4.32858 4.33073 4.33369 4.34387 4.34920 4.35194 4.36573 4.36916 4.37377 4.37790 4.39660 4.39907 4.41301 4.43172 4.43782 4.44521 4.45207 4.46893 4.47109 4.48048 4.48646 4.48971 4.51961 4.52103 4.53341 4.53633 4.56343 4.57315 4.58201 4.59461 4.60529 4.61952 4.64276 4.65645 4.66203 4.67469 4.70855 4.71719 4.72535 4.73319 4.75446 4.77144 4.78386 4.80449 4.82175 4.83109 4.86768 4.92643 4.96378 4.98499 5.00890 5.02492 5.06076 5.07465 5.08324 5.09064 5.09584 5.10876 5.14723 5.15126 5.17349 5.18924 5.20194 5.20580 5.22023 5.23159 5.23746 5.24934 5.25896 5.27546 5.29490 5.30660 5.31906 5.32753 5.35289 5.39566 5.40057 5.42993 5.44698 5.45619 5.46493 5.51129 5.51436 5.52191 5.54854 5.55655 5.56743 5.58352 5.59340 5.59937 5.61022 5.62849 5.66060 5.67862 5.69883 5.72689 5.74203 5.75027 5.76512 5.76662 5.77458 5.78189 5.79193 5.80688 5.80768 5.81077 5.81554 5.82719 5.84868 5.85683 5.86088 5.87978 5.88869 5.91634 5.96048 5.98168 6.00518 6.01570 6.02944 6.12905 6.17999 6.25878 6.33872 6.37480 6.39014 6.51597 6.53913 6.66156 6.75065 6.94363 7.17949 7.21545 7.23423 7.23655 7.25971 7.26084 7.27637 7.30035 7.32433 7.32783 7.33408 7.35588 7.39398 7.40436 7.41979 7.42963 7.47956 7.48375 7.50072 7.54527 7.61046 7.64503 7.70541 7.71386 7.73999 7.83107 7.85831 7.91396 7.92284 7.93405 7.93716 7.94509 7.95472 7.96188 7.97319 8.00274 8.06370 8.08010 8.09913 8.14412 8.17073 8.23089 8.29438 8.31567 8.32639 8.36430 8.39920 8.42532 8.48636 8.52251 8.62142 10.12637 10.62162 10.67507 10.93129 11.26922 11.42397 14.17317 14.25542 14.30567 14.38654 14.38976 14.40668 14.41870 14.44383 14.44593 14.46422 14.47897 14.48705 14.48870 14.49617 14.51889 14.55088 14.60421 14.63163 14.64570 14.71698 14.82233 14.83058 14.86154 14.90797 14.91870 15.02593 15.14333 15.16853 24.20685 24.25631 24.26767 24.29529 24.33735 24.49614 24.51360 24.51722 25.20437 25.71385 26.32336 26.98928 28.53487 36.17621 50.14311 50.15604 50.16730 50.24184 50.50109 164.64549 216.15743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.745840 0.856083 -0.568370 -0.711131 -0.488100 -0.434380 -0.528562 0.011369 -0.145325 -0.082097 0.273606 -0.402807 -0.605940 0.766912 0.270413 -0.279972 -0.152205 -0.153744 0.172139 0.139093 0.170550 0.164544 0.142668 0.171137 0.141720 0.144895 0.167070 0.152191 0.168634 0.169381 0.167151 0.146598 0.230211 0.173712 0.166264 0.181562 0.150566 -0.00000 1.6488 -0.5576 2.5731 3.1065 -111.6644 -112.5615 -128.1592 3.5679 -1.1515 0.8212 5.7973 4.9002 -10.6975 3.5679 -1.1515 0.8212 73.6929 -11.7290 11.3753 16.4810 -8.7803 36.7233 21.2922 2.0100 -12.0763 5.1417 -3912.1833 -1916.9167 -1044.1433 -20.7687 151.2890 -14.5053 19.2000 -11.3121 3.9372 -1002.3419 -839.5758 -495.1218 -0.6775 -20.1802 -12.3941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-02-02T00:00:00.000 0 Single Point Phosphamidon_E CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.4362345 RMSD=5.875e-09 Dipole=0.5137355,0.1037511,-1.1041155 Quadrupole=3.0693617,4.8273816,-7.8967432,-2.37603,-0.8867143,1.3119824 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.5197497893 -1.9250099065 0.638794478 0 2.0200340864 -0.0450978538 -0.4769712234 0 1.3141873046 -0.8503253363 0.7314309865 0 -0.8285381786 0.9034908619 2.0717179729 0 2.8581249156 1.0536232298 0.316456059 0 3.1470241196 -1.073501914 -0.9507912318 0 1.1026023729 0.4453526316 -1.5280048765 0 -1.681454558 1.225896664 -0.0107110306 0 -1.8871593189 2.6510730561 0.2816850655 0 -1.9352592871 0.7602359058 -1.3783613706 0 -1.1612381189 0.45847348 0.9769296863 0 -3.1189157729 2.9111198317 1.1504950124 0 -3.4178004953 0.7740201069 -1.7487883948 0 -1.0109781678 -1.0218205435 0.6967359274 0 0.1682512111 -1.6377473846 0.5977684134 0 0.4660066199 -3.0862373276 0.4192950765 0 2.1580712909 2.1508562719 0.9609394148 0 3.9397259693 -0.7782069111 -2.123377237 0 -0.9946161302 3.0294293273 0.7855952053 0 -1.9728204331 3.1657664529 -0.6775077426 0 -1.3523656659 1.3914584758 -2.0545429616 0 -1.5165720247 -0.2376943056 -1.4824477789 0 -4.0275756738 2.5524296298 0.6618278527 0 -3.0135596739 2.4035828558 2.1102796248 0 -3.2277936317 3.983273707 1.337729447 0 -3.5470555785 0.4104933355 -2.7719813992 0 -3.990396011 0.1299778909 -1.0782287581 0 -3.8361289228 1.7828044652 -1.6992522515 0 -0.4415520867 -3.6836292323 0.3668299523 0 1.0492091345 -3.2332759126 -0.4949980413 0 1.0793014169 -3.4335901843 1.2560563161 0 2.9279065103 2.7478346937 1.4448489794 0 1.450730137 1.766210834 1.6980512334 0 1.6337770266 2.7475326433 0.2113526124 0 4.6351187733 0.036521514 -1.9091698726 0 3.2937874243 -0.5134798976 -2.9629877674 0 4.4941257702 -1.6873668531 -2.3473802231