Gaussian 16 GINC-HAMILTON11 APULGAR Optimization Monocrotophos CONF1 water EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 59 59 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14NO5P)] C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 209.0523609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.76,.4642,.386;-.9197,-.8362,-.0902;-1.6025,1.5528,-.7493;-3.2363,-.067,.1813;-1.3879,.9768,1.717;3.4184,-1.1634,-.0173;3.3831,1.0713,.1715;.4388,-1.0405,-.0532;1.2982,-.0167,.0216;.7109,-2.4977,-.1384;2.7708,-.1169,.0555;-1.7251,1.2432,-2.147;-3.8085,-1.0473,1.0619;4.8189,1.1973,.2312;.9153,.9963,.0517;.213,-3.0153,.6835;1.7683,-2.7243,-.1051;.2978,-2.8967,-1.0672;2.8285,1.9074,.2564;-2.7245,.8798,-2.3826;-.9835,.5064,-2.4541;-1.5466,2.17,-2.6846;-3.7684,-.7149,2.0983;-3.2979,-2.0048,.9634;-4.8463,-1.1636,.7637;5.2333,.7432,1.1324;5.0698,2.2539,.2385;5.299,.7416,-.6346; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245983/Gau-2026532.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245983/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Monocrotophos CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6198 1.5808 1.5822 1.474 1.3743 1.4367 1.4367 1.2328 1.3418 1.4425 1.0069 1.3388 1.4848 1.4764 1.0834 1.0915 1.0819 1.0921 1.0893 1.0896 1.0862 1.0891 1.0895 1.0861 1.091 1.086 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.8579 100.1661 114.4333 103.3712 112.5734 117.9781 128.6263 122.8078 121.4277 122.3562 119.4216 118.1792 121.4936 108.9946 129.4989 126.1309 119.3224 114.5435 109.7967 112.5152 109.7538 108.8607 107.1338 108.6257 121.1353 125.4685 113.3956 111.1387 111.2127 106.478 109.7474 109.1699 109.004 111.1192 110.9513 106.5768 109.6945 109.2217 109.2015 112.0855 108.3738 111.6595 108.1587 108.3502 108.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 77.8072 -174.7451 -47.5186 44.697 -60.4677 171.1409 72.4679 -177.3224 -52.3591 -20.6291 160.5616 62.5644 -60.027 -178.6517 55.7646 -66.5617 174.66 -0.6315 179.6194 -178.2008 2.0501 -65.4681 175.246 56.315 112.13 -7.1559 -126.0868 -179.4466 -0.1316 -0.9058 178.4092 -58.0764 -179.4847 59.4366 123.2394 1.8312 -119.2475 2.0903 -178.1734 -177.2532 2.4831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 414 A 400 A 630 414 1120.6244855539 28 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= 400 RedAO= T EigKep= 2.13D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 32 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00131 0.00280 0.00477 0.01010 0.01102 0.01223 0.01459 0.01919 0.02075 0.02472 0.02842 0.03174 0.04536 0.05464 0.07305 0.07369 0.07740 0.07768 0.10326 0.10413 0.10632 0.10733 0.10943 0.12750 0.13775 0.15010 0.15209 0.15821 0.15930 0.15963 0.15998 0.16014 0.16028 0.16048 0.16070 0.16126 0.16317 0.16818 0.17299 0.17843 0.21535 0.21848 0.22872 0.23368 0.23997 0.24657 0.26043 0.26715 0.28437 0.30806 0.33469 0.34236 0.34572 0.34650 0.34733 0.34853 0.34883 0.34905 0.35014 0.35170 0.35292 0.35297 0.35642 0.36096 0.37679 0.38922 0.40382 0.41142 0.46459 0.47629 0.50694 0.53233 0.57642 0.60231 0.64917 0.84968 1.06817 -5.49049542e-08 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 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 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 3.06673 2.99883 3.00012 2.80515 2.64581 2.76122 2.75955 2.35619 2.55296 2.75066 1.90796 2.53344 2.80701 2.79330 2.04868 2.06908 2.05078 2.06771 2.06021 2.06071 2.05436 2.06084 2.06053 2.05440 2.06459 2.05690 2.06475 1.87844 1.75402 1.99538 1.80533 1.95328 2.05545 2.22301 2.12573 2.12566 2.12957 2.08031 2.07330 2.09398 1.90901 2.27965 2.19459 2.06805 2.02049 1.90614 1.94756 1.90214 1.91284 1.87389 1.91972 2.11009 2.18204 1.99105 1.91747 1.91249 1.84179 1.93503 1.92807 1.92680 1.92058 1.91284 1.84245 1.93418 1.92457 1.92715 1.93649 1.89269 1.93775 1.90228 1.89198 1.90213 1.37792 -3.02257 -0.80354 0.75270 -1.09406 2.95917 1.10369 3.04373 -1.07490 -0.66326 2.51020 1.07199 -1.05798 -3.13256 0.99863 -1.13252 3.07513 0.00267 3.13973 3.14019 -0.00594 -1.04494 -3.13363 1.06027 2.10072 0.01202 -2.07726 -3.13835 -0.00928 -0.03636 3.09271 -1.15993 3.00574 0.88229 2.01802 -0.09949 -2.22294 -0.08088 3.06547 3.07294 -0.06390 -0.00002 0.00003 -0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00000 -0.00001 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 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -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 0.00001 -0.00002 0.00005 0.00009 -0.00001 0.00003 -0.00002 -0.00006 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00006 -0.00001 0.00002 -0.00001 -0.00012 0.00010 -0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00000 0.00002 -0.00002 -0.00002 0.00006 0.00000 -0.00004 -0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00021 -0.00027 -0.00023 0.00022 0.00025 0.00027 -0.00046 -0.00047 -0.00052 0.00004 0.00014 -0.00002 -0.00003 -0.00003 0.00022 0.00020 0.00021 0.00002 -0.00001 -0.00001 -0.00003 -0.00078 -0.00079 -0.00078 -0.00076 -0.00076 -0.00075 -0.00004 0.00006 -0.00017 -0.00007 0.00079 0.00071 0.00079 0.00091 0.00083 0.00091 0.00026 0.00028 0.00016 0.00018 -0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00008 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00004 0.00002 -0.00003 -0.00004 0.00008 0.00002 0.00000 -0.00002 -0.00006 0.00002 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00002 0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00009 0.00011 0.00015 -0.00001 -0.00002 -0.00002 0.00015 0.00012 0.00009 -0.00018 -0.00018 0.00005 0.00004 0.00005 -0.00014 -0.00012 -0.00013 -0.00019 -0.00014 0.00033 0.00038 0.00019 0.00018 0.00020 -0.00033 -0.00034 -0.00032 -0.00000 -0.00002 -0.00001 -0.00002 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00005 0.00042 0.00037 0.00043 0.00038 -0.00005 0.00010 0.00007 -0.00003 0.00004 -0.00000 -0.00014 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00007 -0.00004 -0.00005 0.00004 -0.00004 -0.00016 0.00018 0.00000 -0.00001 0.00001 -0.00006 -0.00001 0.00006 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00005 0.00001 -0.00005 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00006 0.00006 0.00003 -0.00006 -0.00004 -0.00004 0.00003 -0.00000 -0.00004 -0.00000 0.00001 -0.00000 -0.00012 -0.00016 -0.00008 0.00020 0.00023 0.00024 -0.00032 -0.00035 -0.00043 -0.00014 -0.00003 0.00002 0.00001 0.00002 0.00009 0.00008 0.00009 -0.00017 -0.00015 0.00033 0.00035 -0.00059 -0.00061 -0.00058 -0.00108 -0.00110 -0.00107 -0.00004 0.00005 -0.00018 -0.00009 0.00071 0.00064 0.00073 0.00084 0.00077 0.00086 0.00068 0.00065 0.00059 0.00057 3.06668 2.99893 3.00019 2.80512 2.64584 2.76122 2.75941 2.35619 2.55296 2.75065 1.90795 2.53344 2.80699 2.79327 2.04868 2.06906 2.05078 2.06771 2.06020 2.06071 2.05435 2.06085 2.06054 2.05440 2.06459 2.05690 2.06474 1.87842 1.75402 1.99546 1.80529 1.95323 2.05549 2.22297 2.12557 2.12584 2.12958 2.08030 2.07331 2.09392 1.90900 2.27972 2.19456 2.06806 2.02051 1.90617 1.94755 1.90212 1.91288 1.87390 1.91967 2.11009 2.18204 1.99105 1.91747 1.91251 1.84180 1.93503 1.92806 1.92678 1.92064 1.91290 1.84248 1.93412 1.92453 1.92711 1.93652 1.89269 1.93771 1.90228 1.89199 1.90213 1.37781 -3.02273 -0.80362 0.75290 -1.09383 2.95941 1.10337 3.04338 -1.07533 -0.66340 2.51016 1.07201 -1.05797 -3.13254 0.99872 -1.13244 3.07522 0.00251 3.13958 3.14052 -0.00559 -1.04553 -3.13424 1.05969 2.09963 0.01092 -2.07833 -3.13839 -0.00924 -0.03653 3.09262 -1.15922 3.00638 0.88302 2.01886 -0.09873 -2.22209 -0.08020 3.06612 3.07353 -0.06334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001792 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.735754e-08 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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6228 1.5869 1.5876 1.4844 1.4001 1.4612 1.4603 1.2468 1.351 1.4556 1.0096 1.3406 1.4854 1.4782 1.0841 1.0949 1.0852 1.0942 1.0902 1.0905 1.0871 1.0905 1.0904 1.0871 1.0925 1.0885 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.6266 100.4981 114.327 103.4379 111.9146 117.7687 127.3689 121.7955 121.7914 122.0155 119.1928 118.7913 119.976 109.3781 130.6146 125.7405 118.4904 115.7656 109.214 111.5872 108.9846 109.5975 107.3659 109.9918 120.8993 125.0214 114.0788 109.8627 109.5776 105.527 110.8691 110.4702 110.3974 110.0414 109.5975 105.5646 110.8201 110.2699 110.4176 110.9526 108.4432 111.0251 108.9926 108.4026 108.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 78.9491 -173.1803 -46.0392 43.1264 -62.6852 169.5481 63.2366 174.3928 -61.5873 -38.0017 143.8238 61.4204 -60.618 -179.4822 57.2174 -64.8887 176.192 0.1532 179.8934 179.9197 -0.3402 -59.8705 -179.544 60.7491 120.3622 0.6886 -119.0183 -179.8141 -0.5318 -2.083 177.1993 -66.4592 172.2162 50.5516 115.6241 -5.7005 -127.3651 -4.6339 175.6384 176.0665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0247111310 PCM SMD-Coulomb. 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5.296715 2.260480 0.000000 2.711465 1.400100 3.406106 3.840882 3.238828 2.978755 3.645774 0.000000 3.159758 2.373450 3.342457 4.564641 3.475543 2.419691 2.374768 1.340641 0.000000 3.850603 2.355165 4.780640 4.658330 4.286416 3.034266 4.495859 1.485404 2.568347 0.000000 4.604755 3.775104 4.707822 6.032681 4.705089 1.246843 1.350971 2.509440 1.478151 3.172103 0.000000 2.663977 3.040224 1.461173 3.097795 3.908392 6.084973 5.326437 3.805946 3.768933 5.074999 5.054965 0.000000 2.663766 3.056039 3.894292 1.460289 3.317800 7.259407 7.660398 4.348182 5.342272 4.739152 6.741870 4.459153 0.000000 6.708435 6.128197 6.450791 8.215474 6.641732 2.767823 1.455586 4.944870 3.755690 5.562558 2.455378 6.717072 9.066730 0.000000 2.824426 2.570518 2.565150 4.298174 3.176995 3.329703 2.514749 2.087870 1.084113 3.507788 2.180229 3.070668 5.319562 3.969440 0.000000 3.918975 2.657079 5.124956 4.618588 4.086622 3.647774 5.164523 2.115593 3.225637 1.094911 3.849999 5.640996 4.434548 6.208460 4.093895 0.000000 4.756434 3.304954 5.537553 5.691145 5.076722 2.294425 4.152287 2.137828 2.759245 1.085228 2.815382 5.782306 5.819734 4.995187 3.822796 1.781471 0.000000 4.129988 2.528960 5.010363 4.618245 4.851694 3.865272 5.255469 2.112139 3.278792 1.094183 3.980393 5.050839 4.596222 6.332950 4.104998 1.763867 1.785187 0.000000 4.948340 4.679725 4.436766 6.448673 5.011681 3.158541 1.009650 3.829647 2.490893 4.932722 2.043307 4.745490 7.486597 2.133948 2.178001 5.594086 4.782265 5.633294 0.000000 2.943486 3.346964 2.099071 2.777940 4.312758 6.892785 6.337578 4.365386 4.598323 5.465453 5.947852 1.090218 4.048293 7.737798 4.024401 5.957553 6.279910 5.263196 5.806770 0.000000 2.933425 2.706539 2.095710 3.545492 4.199478 5.300126 4.712674 3.188948 3.150103 4.373907 4.347350 1.090480 4.740571 6.072143 2.655306 5.096106 4.980390 4.299387 4.268999 1.795759 0.000000 3.527193 4.034899 2.041394 4.020970 4.576744 6.587612 5.475371 4.641454 4.340069 5.977740 5.467338 1.087118 5.434871 6.783553 3.479736 6.587129 6.590505 6.010283 4.746139 1.788680 1.788106 0.000000 2.916251 3.487654 4.301786 2.100773 3.047024 7.379675 7.816982 4.629269 5.570247 4.984304 6.902666 5.138912 1.090549 9.186559 5.568904 4.476411 6.026391 5.033643 7.669835 4.868885 5.452344 6.064700 0.000000 2.964458 2.738499 4.255198 2.095118 3.731971 6.768021 7.440613 3.904625 5.069506 4.009322 6.396324 4.646211 1.090387 8.805307 5.247126 3.714613 5.088478 3.719029 7.391593 4.279940 4.678750 5.700987 1.795425 0.000000 3.526699 3.991300 4.513019 2.041144 4.243624 8.275270 8.619998 5.329054 6.309545 5.698835 7.734227 4.899282 1.087140 10.043152 6.220863 5.429626 6.784053 5.427888 8.394773 4.271557 5.286210 5.816573 1.786797 1.788266 0.000000 7.038790 6.471879 6.974152 8.573562 6.771299 2.791496 2.109434 5.234124 4.143796 5.703830 2.783195 7.411810 9.314468 1.092534 4.474826 6.193407 5.069853 6.582495 2.859603 8.415730 6.804839 7.554466 9.318143 9.046465 10.336750 0.000000 7.184312 6.787788 6.722045 8.704949 7.096299 3.822072 2.075080 5.720046 4.442740 6.491977 3.327893 6.963239 9.670495 1.088466 4.414728 7.143465 6.002480 7.240573 2.291003 8.025537 6.412602 6.861030 9.795092 9.499250 10.615428 1.775506 0.000000 7.240347 6.457142 6.994076 8.672956 7.334094 2.805218 2.110391 5.213281 4.149183 5.640592 2.789930 7.075963 9.479005 1.092621 4.501961 6.389270 4.946444 6.293622 2.854034 8.051283 6.303460 7.172423 9.682017 9.111973 10.436412 1.772330 1.775484 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7751,-.3525,-.4701;-.952,.6862,.4666;-1.4636,-1.8191,.0498;-3.2562,-.0881,.037;-1.506,-.2109,-1.9231;3.3513,1.3438,.0715;3.4603,-.8959,-.2139;.4088,1.006,.3884;1.3059,.0515,.1027;.5957,2.4454,.7037;2.7672,.2451,-.0074;-1.4355,-2.141,1.4748;-3.9042,1.2106,-.1242;4.9095,-.9045,-.3505;.9515,-.9609,-.0545;.1307,3.0498,-.082;1.6467,2.7028,.787;.0791,2.6745,1.6407;2.9612,-1.7716,-.2723;-2.4142,-1.9524,1.9165;-.6655,-1.5472,1.9684;-1.1912,-3.1989,1.5294;-3.9203,1.492,-1.1777;-3.377,1.9585,.4688;-4.9178,1.0787,.246;5.2257,-.2903,-1.1968;5.2336,-1.9302,-.5165;5.3906,-.5214,.5526; 1.1217401 0.3170330 0.2808629 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 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= 400 RedAO= T EigKep= 2.47D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 -1.18190630e+00 -8.12831219e-01 1.44132667e+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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000886437 -0.001865376 -0.007181861 -0.010744665 -0.000581311 -0.000672822 0.001801892 0.004566358 0.006672892 0.000248293 0.005453655 -0.004270001 0.001978609 0.003839951 0.009465790 0.010321591 -0.016170280 -0.001085502 0.000806565 0.007361143 0.000591344 0.010658561 -0.004623273 -0.000114840 0.000780783 0.003026930 -0.000477478 0.001246133 -0.003858345 -0.000047574 -0.013078418 0.006387735 0.000515506 -0.001187114 -0.001363850 -0.014025155 -0.006702796 -0.009308977 0.007131217 0.007533154 0.002681130 0.000206679 -0.002127792 -0.000460352 0.000152970 -0.001924544 0.000340340 0.001609516 0.002502175 0.001497566 0.000023919 -0.001742400 0.000507685 -0.001594717 -0.001659091 0.001530700 0.000017672 -0.001753322 -0.000549884 0.001891089 0.001659266 -0.001343521 0.002263699 0.000387800 0.001977508 0.000688309 0.000831023 0.001989064 0.000979507 0.002220757 -0.000495796 -0.001522183 -0.001099831 0.000841045 -0.001365919 -0.000217414 -0.001825961 0.001389707 0.000390034 0.002182994 0.000185907 -0.000242811 -0.001736878 -0.001427672 0.016170280 0.004532119 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1047.75862765024 -1047.75862828214 -0.000000631899 -1047.75862828303 -0.000000000892 -1047.75862828973 -0.000000006704 -1047.75862828990 -0.000000000165 -1047.75862828994 -0.000000000048 -1047.75862828995 -0.000000000002 -1047.75862828994 0.000000000003 -1047.75862829 8 1.044452667054e+03 -4.699900489509e+03 1.491220303731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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) PT87768.600S 2024-05-16T20:28:52.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.665057 -0.173936 -0.264883 -0.260575 -0.366486 -0.555133 -0.273368 -0.391531 1.086712 -0.785577 -0.484232 -0.359361 -0.324955 -0.261982 0.193364 0.181490 0.187835 0.183548 0.330521 0.195800 0.195710 0.188598 0.194606 0.195275 0.190082 0.173597 0.169449 0.170376 -0.00000 -77.21850 -19.18214 -19.17256 -19.17156 -19.11145 -19.09715 -14.34409 -10.28541 -10.26953 -10.22809 -10.22776 -10.19550 -10.18211 -10.16836 -6.69822 -4.86114 -4.86023 -4.85864 -1.12601 -1.06850 -1.05454 -1.04416 -0.99619 -0.92707 -0.81395 -0.74715 -0.73444 -0.71009 -0.69838 -0.64911 -0.59617 -0.56752 -0.54523 -0.53613 -0.50778 -0.49774 -0.47552 -0.47012 -0.46771 -0.46117 -0.45393 -0.45215 -0.44022 -0.43333 -0.41968 -0.40314 -0.39338 -0.39117 -0.38877 -0.38441 -0.37230 -0.35645 -0.34898 -0.33666 -0.33155 -0.31915 -0.27684 -0.27557 -0.25861 -0.04397 -0.00171 0.01211 0.01710 0.02015 0.03097 0.03232 0.04409 0.04804 0.04969 0.05421 0.05962 0.06375 0.06577 0.07532 0.07801 0.07931 0.08136 0.08615 0.08973 0.09436 0.10201 0.10438 0.10740 0.11467 0.11971 0.12179 0.12797 0.13349 0.14194 0.14597 0.15288 0.15630 0.15966 0.16591 0.17062 0.17374 0.17549 0.18081 0.18832 0.19137 0.19318 0.19808 0.20053 0.20339 0.21031 0.21751 0.22225 0.22474 0.23005 0.23177 0.23624 0.24597 0.25070 0.25270 0.25650 0.26442 0.26851 0.27060 0.27475 0.28275 0.29105 0.29150 0.29482 0.29940 0.30144 0.31249 0.31986 0.32144 0.32718 0.33812 0.34266 0.34960 0.35418 0.36366 0.36893 0.37549 0.38563 0.39170 0.40609 0.40854 0.41842 0.42535 0.43844 0.44315 0.44758 0.45799 0.46328 0.47722 0.48468 0.48930 0.49809 0.52099 0.52871 0.55195 0.55235 0.55597 0.56016 0.57985 0.58820 0.59261 0.59983 0.62159 0.62611 0.63930 0.64929 0.65332 0.65876 0.66549 0.66643 0.67795 0.68120 0.69183 0.69601 0.70771 0.71313 0.72101 0.73374 0.74388 0.75844 0.78017 0.78230 0.80483 0.83882 0.84793 0.85529 0.86130 0.88464 0.91573 0.92506 0.93773 0.95110 0.95569 0.96509 0.98059 0.99255 1.01124 1.02747 1.03555 1.04629 1.05673 1.07488 1.07911 1.09258 1.11424 1.12233 1.13389 1.15132 1.16157 1.18135 1.18461 1.18937 1.20224 1.20785 1.23035 1.23894 1.26299 1.27465 1.28447 1.28774 1.31103 1.35093 1.36377 1.39370 1.40972 1.42861 1.43872 1.45203 1.45821 1.46372 1.47823 1.48758 1.51860 1.52495 1.53886 1.54242 1.55582 1.56390 1.56738 1.57691 1.58515 1.58843 1.59917 1.60693 1.62456 1.64661 1.65776 1.67354 1.68218 1.68459 1.69771 1.70429 1.70793 1.73609 1.75188 1.75949 1.76555 1.78638 1.79866 1.81087 1.81946 1.84123 1.84367 1.84464 1.89685 1.90579 1.94083 1.98278 1.98739 1.99451 2.00609 2.01434 2.03756 2.07344 2.09028 2.09820 2.11730 2.13529 2.14364 2.16778 2.17194 2.20079 2.24317 2.29250 2.32935 2.34772 2.40573 2.42704 2.43939 2.44820 2.47365 2.49065 2.49341 2.49962 2.50805 2.51717 2.52314 2.53066 2.53661 2.54278 2.54367 2.56842 2.57369 2.59306 2.60913 2.62151 2.63764 2.65207 2.66975 2.71166 2.71559 2.75585 2.75991 2.77092 2.79566 2.82580 2.83552 2.84637 2.85205 2.86119 2.86419 2.87321 2.89077 2.90693 2.95013 2.95324 2.95827 2.97348 2.98087 2.99458 3.01511 3.02660 3.05281 3.06133 3.07322 3.08640 3.10536 3.12401 3.14388 3.17400 3.25875 3.29613 3.33278 3.34680 3.37611 3.44211 3.45813 3.58752 3.61233 3.64425 3.66088 3.74218 3.78556 3.79050 3.80786 3.81031 3.81793 3.82147 3.87805 3.91241 3.92347 3.96557 4.00330 4.06526 4.15390 4.39352 4.85420 4.98850 4.99133 4.99732 5.01717 5.04382 5.05322 5.06459 5.08806 5.12410 5.23067 5.25211 5.25918 5.44896 5.46101 5.60000 5.77576 7.29697 13.95167 13.97648 14.11511 23.69076 23.85747 23.90083 23.91558 23.94061 23.97984 24.20656 35.60100 49.87754 49.88754 49.91840 49.94448 50.03593 163.39111 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.651317 -0.206940 -0.260380 -0.311589 -0.351612 -0.558809 -0.274710 -0.279850 0.996184 -0.732738 -0.543392 -0.345630 -0.313717 -0.262945 0.200410 0.188588 0.189215 0.185485 0.331578 0.198094 0.203536 0.192002 0.196911 0.198903 0.191316 0.173473 0.171477 0.173820 -0.00000 -8.57126857e-01 -1.30981060e+00 2.25777279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1786 -3.3292 5.7387 6.9830 -81.2604 -81.6235 -98.2362 -26.5280 -9.7149 -4.7681 5.7796 5.4165 -11.1962 -26.5280 -9.7149 -4.7681 -55.1281 -19.3663 29.6924 -20.2177 -46.5679 -2.8143 2.5442 -4.5444 13.0791 13.8465 -3359.3735 -893.1056 -456.6244 -417.3022 -60.9702 -64.9831 -23.3791 -42.2153 -16.8250 -771.8123 -712.8303 -210.1649 -7.3113 -23.0544 7.5156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1047.7586283 1.62E-9 1.512E-5 2.5696115,2.3498417,-4.9194532,20.849299,0.5061116,-7.2528252 C01 [X(C7H14N1O5P1)] -0.9630337 0.4756241 -2.5286669 -0.000003245 -0.000035036 0.000024852 -0.000013851 0.000021628 -0.000001990 0.000015984 0.000032417 -0.000024895 -0.000000435 -0.000034201 0.000011593 -0.000009577 0.000021514 -0.000035939 -0.000003808 0.000004213 0.000017609 0.000000502 -0.000013030 -0.000020146 0.000015531 -0.000010174 0.000016548 0.000008657 0.000004664 0.000005866 -0.000014193 -0.000004411 0.000015741 -0.000012131 0.000006102 0.000006609 0.000003636 -0.000017595 -0.000026446 0.000004109 0.000051420 -0.000035823 0.000007427 -0.000002040 0.000013380 -0.000003635 -0.000001822 -0.000014630 -0.000004571 0.000009658 0.000016100 -0.000004678 0.000002258 0.000022698 0.000001260 -0.000001045 0.000021344 0.000004086 -0.000005813 0.000012462 0.000011513 -0.000010022 -0.000014657 0.000006799 -0.000012229 -0.000007202 0.000010491 -0.000014164 -0.000021971 -0.000007689 0.000010527 -0.000002469 -0.000005247 0.000004335 0.000005229 -0.000003493 0.000005876 -0.000004620 -0.000003989 0.000003473 0.000007280 0.000001094 -0.000008231 -0.000000966 -0.000000548 -0.000008271 0.000014441 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.808,.421,.4985;-.9505,-.8284,-.0824;-1.5804,1.6537,-.4746;-3.2827,-.0546,.1528;-1.5057,.7663,1.9102;3.387,-1.1424,.3587;3.3878,1.0724,-.0934;.4259,-1.0486,.0487;1.2786,-.0162,-.0171;.6796,-2.5037,.2058;2.7496,-.1024,.1004;-1.5945,1.5004,-1.9276;-3.8612,-1.2582,.7437;4.8369,1.1854,-.0153;.8764,.9771,-.1813;.26,-2.8418,1.159;1.7405,-2.7297,.1745;.1583,-3.0438,-.5903;2.8462,1.8985,-.3024;-2.5703,1.1386,-2.2525;-.8046,.8122,-2.2301;-1.405,2.4936,-2.3269;-3.844,-1.1858,1.8317;-3.3078,-2.1344,.4048;-4.8868,-1.2953,.3849;5.1991,.8903,.9723;5.1118,2.2226,-.1981;5.3204,.5525,-.7633; Gaussian 16 GINC-HAMILTON11 APULGAR Optimization Monocrotophos CONF1 water EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.808,.421,.4985;-.9505,-.8284,-.0824;-1.5804,1.6537,-.4746;-3.2827,-.0546,.1528;-1.5057,.7663,1.9102;3.387,-1.1424,.3587;3.3878,1.0724,-.0934;.4259,-1.0486,.0487;1.2786,-.0162,-.0171;.6796,-2.5037,.2058;2.7496,-.1024,.1004;-1.5945,1.5004,-1.9276;-3.8612,-1.2582,.7437;4.8369,1.1854,-.0153;.8764,.9771,-.1813;.26,-2.8418,1.159;1.7405,-2.7297,.1745;.1583,-3.0438,-.5903;2.8462,1.8985,-.3024;-2.5703,1.1386,-2.2525;-.8046,.8122,-2.2301;-1.405,2.4936,-2.3269;-3.844,-1.1858,1.8317;-3.3078,-2.1344,.4048;-4.8868,-1.2953,.3849;5.1991,.8903,.9723;5.1118,2.2226,-.1981;5.3204,.5525,-.7633; Optimization Monocrotophos CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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_new2/Monocrotophos/gaussian/water/CONF1/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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6228 1.5869 1.5876 1.4844 1.4001 1.4612 1.4603 1.2468 1.351 1.4556 1.0096 1.3406 1.4854 1.4782 1.0841 1.0949 1.0852 1.0942 1.0902 1.0905 1.0871 1.0905 1.0904 1.0871 1.0925 1.0885 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.6266 100.4981 114.327 103.4379 111.9146 117.7687 127.3689 121.7955 121.7914 122.0155 119.1928 118.7913 119.976 109.3781 130.6146 125.7405 118.4904 115.7656 109.214 111.5872 108.9846 109.5975 107.3659 109.9918 120.8993 125.0214 114.0788 109.8627 109.5776 105.527 110.8691 110.4702 110.3974 110.0414 109.5975 105.5646 110.8201 110.2699 110.4176 110.9526 108.4432 111.0251 108.9926 108.4026 108.9842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 78.9491 -173.1803 -46.0392 43.1264 -62.6852 169.5481 63.2366 174.3928 -61.5873 -38.0017 143.8238 61.4204 -60.618 -179.4822 57.2174 -64.8887 176.192 0.1532 179.8934 179.9197 -0.3402 -59.8705 -179.544 60.7491 120.3622 0.6886 -119.0183 -179.8141 -0.5318 -2.083 177.1993 -66.4592 172.2162 50.5516 115.6241 -5.7005 -127.3651 -4.6339 175.6384 176.0665 -3.6613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00075 0.00120 0.00141 0.00181 0.00254 0.00326 0.00363 0.00611 0.01436 0.01845 0.02020 0.02723 0.02939 0.05306 0.05512 0.05552 0.05916 0.06016 0.08271 0.08275 0.08290 0.08299 0.10430 0.10749 0.11706 0.11818 0.12318 0.12398 0.12673 0.12906 0.13514 0.13980 0.14174 0.14468 0.14885 0.15135 0.16323 0.17073 0.17564 0.18433 0.18793 0.18866 0.18904 0.19077 0.19313 0.20645 0.21162 0.23556 0.27328 0.29511 0.31480 0.32104 0.33131 0.33190 0.33267 0.33339 0.33872 0.34030 0.34091 0.34526 0.34551 0.34808 0.35508 0.35545 0.35572 0.35826 0.36706 0.36757 0.38649 0.39186 0.41158 0.45722 0.46641 0.49793 0.59889 0.62384 0.70029 Angle between quadratic step and forces= 78.47 degrees. 1 2 3 0.00288312 0.00000625 0.00000000 0.00000403 0.00000041 0.00000041 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 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 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 3.06673 2.99883 3.00012 2.80515 2.64581 2.76122 2.75955 2.35619 2.55296 2.75066 1.90796 2.53344 2.80701 2.79330 2.04868 2.06908 2.05078 2.06771 2.06021 2.06071 2.05436 2.06084 2.06053 2.05440 2.06459 2.05690 2.06475 1.87844 1.75402 1.99538 1.80533 1.95328 2.05545 2.22301 2.12573 2.12566 2.12957 2.08031 2.07330 2.09398 1.90901 2.27965 2.19459 2.06805 2.02049 1.90614 1.94756 1.90214 1.91284 1.87389 1.91972 2.11009 2.18204 1.99105 1.91747 1.91249 1.84179 1.93503 1.92807 1.92680 1.92058 1.91284 1.84245 1.93418 1.92457 1.92715 1.93649 1.89269 1.93775 1.90228 1.89198 1.90213 1.37792 -3.02257 -0.80354 0.75270 -1.09406 2.95917 1.10369 3.04373 -1.07490 -0.66326 2.51020 1.07199 -1.05798 -3.13256 0.99863 -1.13252 3.07513 0.00267 3.13973 3.14019 -0.00594 -1.04494 -3.13363 1.06027 2.10072 0.01202 -2.07726 -3.13835 -0.00928 -0.03636 3.09271 -1.15993 3.00574 0.88229 2.01802 -0.09949 -2.22294 -0.08088 3.06547 3.07294 -0.06390 -0.00002 0.00003 -0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00000 -0.00001 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 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -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 0.00001 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 -0.00015 0.00017 -0.00003 -0.00003 0.00014 0.00004 -0.00020 -0.00001 -0.00003 -0.00000 -0.00003 -0.00002 -0.00006 -0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00006 -0.00001 0.00006 0.00008 -0.00003 -0.00018 0.00010 -0.00012 -0.00017 0.00034 -0.00000 -0.00000 0.00002 -0.00025 0.00005 0.00020 0.00014 -0.00009 -0.00005 -0.00008 -0.00004 0.00002 0.00019 -0.00000 -0.00009 -0.00003 0.00010 -0.00007 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00017 -0.00005 0.00007 -0.00011 -0.00007 -0.00001 0.00018 -0.00001 -0.00020 0.00003 0.00001 -0.00000 0.00090 0.00088 0.00109 0.00031 0.00027 0.00028 -0.00182 -0.00183 -0.00202 -0.00314 -0.00315 0.00029 0.00028 0.00029 -0.00241 -0.00236 -0.00237 -0.00141 -0.00097 0.00285 0.00328 -0.00136 -0.00149 -0.00136 -0.00559 -0.00573 -0.00559 0.00017 0.00047 0.00018 0.00047 0.00226 0.00210 0.00223 0.00226 0.00210 0.00222 0.00494 0.00449 0.00466 0.00420 -0.00015 0.00017 -0.00003 -0.00003 0.00014 0.00004 -0.00020 -0.00001 -0.00003 -0.00000 -0.00003 -0.00002 -0.00006 -0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00006 -0.00001 0.00006 0.00008 -0.00003 -0.00018 0.00010 -0.00012 -0.00017 0.00034 -0.00000 -0.00001 0.00002 -0.00025 0.00005 0.00020 0.00014 -0.00009 -0.00005 -0.00008 -0.00004 0.00002 0.00019 -0.00000 -0.00009 -0.00003 0.00010 -0.00007 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00017 -0.00005 0.00007 -0.00011 -0.00007 -0.00001 0.00018 -0.00001 -0.00020 0.00003 0.00001 -0.00000 0.00090 0.00088 0.00109 0.00031 0.00027 0.00028 -0.00182 -0.00183 -0.00202 -0.00314 -0.00315 0.00029 0.00028 0.00029 -0.00241 -0.00236 -0.00237 -0.00141 -0.00097 0.00285 0.00328 -0.00136 -0.00149 -0.00136 -0.00559 -0.00573 -0.00559 0.00017 0.00047 0.00018 0.00047 0.00226 0.00210 0.00223 0.00226 0.00210 0.00222 0.00494 0.00449 0.00466 0.00420 3.06659 2.99900 3.00009 2.80512 2.64595 2.76125 2.75935 2.35619 2.55294 2.75066 1.90793 2.53343 2.80695 2.79327 2.04868 2.06905 2.05077 2.06772 2.06020 2.06071 2.05436 2.06086 2.06053 2.05440 2.06463 2.05689 2.06470 1.87842 1.75408 1.99546 1.80530 1.95310 2.05555 2.22289 2.12556 2.12600 2.12957 2.08030 2.07332 2.09372 1.90906 2.27986 2.19473 2.06796 2.02044 1.90606 1.94753 1.90216 1.91303 1.87389 1.91963 2.11006 2.18214 1.99098 1.91745 1.91250 1.84179 1.93504 1.92808 1.92679 1.92076 1.91279 1.84252 1.93407 1.92450 1.92714 1.93666 1.89268 1.93755 1.90231 1.89200 1.90213 1.37882 -3.02169 -0.80245 0.75301 -1.09380 2.95945 1.10187 3.04190 -1.07692 -0.66639 2.50705 1.07228 -1.05770 -3.13227 0.99622 -1.13488 3.07276 0.00127 3.13876 -3.14015 -0.00266 -1.04630 -3.13513 1.05891 2.09512 0.00629 -2.08286 -3.13818 -0.00881 -0.03618 3.09319 -1.15767 3.00784 0.88452 2.02028 -0.09739 -2.22072 -0.07593 3.06996 3.07759 -0.05970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.011356 0.002883 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.356726e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1116.4787859179 28 28 28 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 -0.0252030052 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.622846 0.000000 1.586913 2.590674 0.000000 1.587596 2.468391 2.491930 0.000000 1.484421 2.611871 2.545617 2.630575 0.000000 5.426934 4.371214 5.760913 6.760951 5.476258 0.000000 5.269838 4.736537 5.016662 6.769538 5.296715 2.260480 0.000000 2.711465 1.400100 3.406106 3.840882 3.238828 2.978755 3.645774 0.000000 3.159758 2.373450 3.342457 4.564641 3.475543 2.419691 2.374768 1.340641 0.000000 3.850603 2.355165 4.780640 4.658330 4.286416 3.034266 4.495859 1.485404 2.568347 0.000000 4.604755 3.775104 4.707822 6.032681 4.705089 1.246843 1.350971 2.509440 1.478151 3.172103 0.000000 2.663977 3.040224 1.461173 3.097795 3.908392 6.084973 5.326437 3.805946 3.768933 5.074999 5.054965 0.000000 2.663766 3.056039 3.894292 1.460289 3.317800 7.259407 7.660398 4.348182 5.342272 4.739152 6.741870 4.459153 0.000000 6.708435 6.128197 6.450791 8.215474 6.641732 2.767823 1.455586 4.944870 3.755690 5.562558 2.455378 6.717072 9.066730 0.000000 2.824426 2.570518 2.565150 4.298174 3.176995 3.329703 2.514749 2.087870 1.084113 3.507788 2.180229 3.070668 5.319562 3.969440 0.000000 3.918975 2.657079 5.124956 4.618588 4.086622 3.647774 5.164523 2.115593 3.225637 1.094911 3.849999 5.640996 4.434548 6.208460 4.093895 0.000000 4.756434 3.304954 5.537553 5.691145 5.076722 2.294425 4.152287 2.137828 2.759245 1.085228 2.815382 5.782306 5.819734 4.995187 3.822796 1.781471 0.000000 4.129988 2.528960 5.010363 4.618245 4.851694 3.865272 5.255469 2.112139 3.278792 1.094183 3.980393 5.050839 4.596222 6.332950 4.104998 1.763867 1.785187 0.000000 4.948340 4.679725 4.436766 6.448673 5.011681 3.158541 1.009650 3.829647 2.490893 4.932722 2.043307 4.745490 7.486597 2.133948 2.178001 5.594086 4.782265 5.633294 0.000000 2.943486 3.346964 2.099071 2.777940 4.312758 6.892785 6.337578 4.365386 4.598323 5.465453 5.947852 1.090218 4.048293 7.737798 4.024401 5.957553 6.279910 5.263196 5.806770 0.000000 2.933425 2.706539 2.095710 3.545492 4.199478 5.300126 4.712674 3.188948 3.150103 4.373907 4.347350 1.090480 4.740571 6.072143 2.655306 5.096106 4.980390 4.299387 4.268999 1.795759 0.000000 3.527193 4.034899 2.041394 4.020970 4.576744 6.587612 5.475371 4.641454 4.340069 5.977740 5.467338 1.087118 5.434871 6.783553 3.479736 6.587129 6.590505 6.010283 4.746139 1.788680 1.788106 0.000000 2.916251 3.487654 4.301786 2.100773 3.047024 7.379675 7.816982 4.629269 5.570247 4.984304 6.902666 5.138912 1.090549 9.186559 5.568904 4.476411 6.026391 5.033643 7.669835 4.868885 5.452344 6.064700 0.000000 2.964458 2.738499 4.255198 2.095118 3.731971 6.768021 7.440613 3.904625 5.069506 4.009322 6.396324 4.646211 1.090387 8.805307 5.247126 3.714613 5.088478 3.719029 7.391593 4.279940 4.678750 5.700987 1.795425 0.000000 3.526699 3.991300 4.513019 2.041144 4.243624 8.275270 8.619998 5.329054 6.309545 5.698835 7.734227 4.899282 1.087140 10.043152 6.220863 5.429626 6.784053 5.427888 8.394773 4.271557 5.286210 5.816573 1.786797 1.788266 0.000000 7.038790 6.471879 6.974152 8.573562 6.771299 2.791496 2.109434 5.234124 4.143796 5.703830 2.783195 7.411810 9.314468 1.092534 4.474826 6.193407 5.069853 6.582495 2.859603 8.415730 6.804839 7.554466 9.318143 9.046465 10.336750 0.000000 7.184312 6.787788 6.722045 8.704949 7.096299 3.822072 2.075080 5.720046 4.442740 6.491977 3.327893 6.963239 9.670495 1.088466 4.414728 7.143465 6.002480 7.240573 2.291003 8.025537 6.412602 6.861030 9.795092 9.499250 10.615428 1.775506 0.000000 7.240347 6.457142 6.994076 8.672956 7.334094 2.805218 2.110391 5.213281 4.149183 5.640592 2.789930 7.075963 9.479005 1.092621 4.501961 6.389270 4.946444 6.293622 2.854034 8.051283 6.303460 7.172423 9.682017 9.111973 10.436412 1.772330 1.775484 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7751,-.3525,-.4701;-.952,.6862,.4666;-1.4636,-1.8191,.0498;-3.2562,-.0881,.037;-1.506,-.2109,-1.9231;3.3513,1.3438,.0715;3.4603,-.8959,-.2139;.4088,1.006,.3884;1.3059,.0515,.1027;.5957,2.4454,.7037;2.7672,.2451,-.0074;-1.4355,-2.141,1.4748;-3.9042,1.2106,-.1242;4.9095,-.9045,-.3505;.9515,-.9609,-.0545;.1307,3.0498,-.082;1.6467,2.7028,.787;.0791,2.6745,1.6407;2.9612,-1.7716,-.2723;-2.4142,-1.9524,1.9165;-.6655,-1.5472,1.9684;-1.1912,-3.1989,1.5294;-3.9203,1.492,-1.1777;-3.377,1.9585,.4688;-4.9178,1.0787,.246;5.2257,-.2903,-1.1968;5.2336,-1.9302,-.5165;5.3906,-.5214,.5526; 1.1217401 0.3170330 0.2808629 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= 400 RedAO= T EigKep= 2.47D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75862828996 -1047.75862829 1 1.044452668098e+03 -4.699900488717e+03 1.491220301894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8674 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3251811965. 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= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.31D-14 1.15D-09 XBig12= 1.22D+02 7.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.31D-14 1.15D-09 XBig12= 1.88D+01 7.24D-01. 84 vectors produced by pass 2 Test12= 2.31D-14 1.15D-09 XBig12= 1.35D-01 5.17D-02. 84 vectors produced by pass 3 Test12= 2.31D-14 1.15D-09 XBig12= 5.21D-04 3.49D-03. 84 vectors produced by pass 4 Test12= 2.31D-14 1.15D-09 XBig12= 1.21D-06 1.04D-04. 68 vectors produced by pass 5 Test12= 2.31D-14 1.15D-09 XBig12= 2.21D-09 3.70D-06. 20 vectors produced by pass 6 Test12= 2.31D-14 1.15D-09 XBig12= 2.66D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 2.31D-14 1.15D-09 XBig12= 3.60D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 511 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.247 -21.721 187.950 -7.949 5.536 147.513 198.566 -21.241 191.623 -9.908 7.498 150.011 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17681.300S 2024-05-16T20:41:29.000 -77.21850 -19.18214 -19.17256 -19.17156 -19.11145 -19.09715 -14.34409 -10.28541 -10.26953 -10.22809 -10.22776 -10.19550 -10.18211 -10.16836 -6.69822 -4.86114 -4.86023 -4.85864 -1.12601 -1.06850 -1.05454 -1.04416 -0.99619 -0.92707 -0.81395 -0.74715 -0.73444 -0.71009 -0.69838 -0.64911 -0.59617 -0.56752 -0.54523 -0.53613 -0.50778 -0.49774 -0.47552 -0.47012 -0.46771 -0.46117 -0.45393 -0.45215 -0.44022 -0.43333 -0.41968 -0.40314 -0.39338 -0.39117 -0.38877 -0.38441 -0.37230 -0.35645 -0.34898 -0.33666 -0.33155 -0.31915 -0.27684 -0.27557 -0.25861 -0.04397 -0.00171 0.01211 0.01710 0.02015 0.03097 0.03232 0.04409 0.04804 0.04969 0.05421 0.05962 0.06375 0.06577 0.07532 0.07801 0.07931 0.08136 0.08615 0.08973 0.09436 0.10201 0.10438 0.10740 0.11467 0.11971 0.12179 0.12797 0.13349 0.14194 0.14597 0.15288 0.15630 0.15966 0.16591 0.17062 0.17374 0.17549 0.18081 0.18832 0.19137 0.19318 0.19808 0.20053 0.20339 0.21031 0.21751 0.22225 0.22474 0.23005 0.23177 0.23624 0.24597 0.25070 0.25270 0.25650 0.26442 0.26851 0.27060 0.27475 0.28275 0.29105 0.29150 0.29482 0.29940 0.30144 0.31249 0.31986 0.32144 0.32718 0.33812 0.34266 0.34960 0.35418 0.36366 0.36893 0.37549 0.38563 0.39170 0.40609 0.40854 0.41842 0.42535 0.43844 0.44315 0.44758 0.45799 0.46328 0.47722 0.48468 0.48930 0.49809 0.52099 0.52871 0.55195 0.55235 0.55597 0.56016 0.57985 0.58820 0.59261 0.59983 0.62159 0.62611 0.63930 0.64929 0.65332 0.65876 0.66549 0.66643 0.67795 0.68120 0.69183 0.69601 0.70771 0.71313 0.72101 0.73374 0.74388 0.75844 0.78017 0.78230 0.80483 0.83882 0.84793 0.85529 0.86130 0.88464 0.91573 0.92506 0.93773 0.95110 0.95569 0.96509 0.98059 0.99255 1.01124 1.02747 1.03555 1.04629 1.05673 1.07488 1.07911 1.09258 1.11424 1.12233 1.13389 1.15132 1.16157 1.18135 1.18461 1.18937 1.20224 1.20785 1.23035 1.23894 1.26299 1.27465 1.28447 1.28774 1.31103 1.35093 1.36377 1.39370 1.40972 1.42861 1.43872 1.45203 1.45821 1.46372 1.47823 1.48758 1.51860 1.52495 1.53886 1.54242 1.55582 1.56390 1.56738 1.57691 1.58515 1.58843 1.59917 1.60693 1.62456 1.64661 1.65776 1.67354 1.68218 1.68459 1.69771 1.70429 1.70793 1.73609 1.75188 1.75949 1.76555 1.78638 1.79866 1.81087 1.81946 1.84123 1.84367 1.84464 1.89685 1.90579 1.94083 1.98278 1.98739 1.99451 2.00609 2.01434 2.03756 2.07344 2.09028 2.09820 2.11730 2.13529 2.14364 2.16778 2.17194 2.20079 2.24317 2.29250 2.32935 2.34772 2.40573 2.42704 2.43939 2.44820 2.47365 2.49065 2.49341 2.49962 2.50805 2.51717 2.52314 2.53066 2.53661 2.54278 2.54367 2.56842 2.57369 2.59306 2.60913 2.62151 2.63764 2.65207 2.66975 2.71166 2.71559 2.75585 2.75991 2.77092 2.79566 2.82580 2.83552 2.84637 2.85205 2.86119 2.86419 2.87321 2.89077 2.90693 2.95013 2.95324 2.95827 2.97348 2.98087 2.99458 3.01511 3.02660 3.05281 3.06133 3.07322 3.08640 3.10536 3.12401 3.14388 3.17400 3.25875 3.29613 3.33278 3.34680 3.37611 3.44211 3.45813 3.58752 3.61233 3.64425 3.66088 3.74218 3.78556 3.79050 3.80786 3.81031 3.81793 3.82147 3.87805 3.91241 3.92347 3.96557 4.00330 4.06526 4.15390 4.39352 4.85420 4.98850 4.99133 4.99732 5.01717 5.04382 5.05322 5.06459 5.08806 5.12410 5.23067 5.25211 5.25918 5.44896 5.46101 5.60000 5.77576 7.29697 13.95167 13.97648 14.11511 23.69076 23.85747 23.90083 23.91558 23.94061 23.97984 24.20656 35.60100 49.87754 49.88754 49.91840 49.94448 50.03593 163.39111 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.651317 -0.206940 -0.260380 -0.311589 -0.351612 -0.558809 -0.274710 -0.279850 0.996184 -0.732738 -0.543392 -0.345630 -0.313717 -0.262945 0.200410 0.188588 0.189215 0.185485 0.331578 0.198094 0.203536 0.192002 0.196911 0.198903 0.191316 0.173473 0.171477 0.173820 -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 P O O O O O N C C C C C C C 0.651317 -0.206940 -0.260380 -0.311589 -0.351612 -0.558809 0.056868 -0.279850 1.196594 -0.169450 -0.543392 0.248003 0.273413 0.255826 -0.00000 -8.57126866e-01 -1.30981086e+00 2.25777262e+00 2.10246611e+02 -2.17212527e+01 1.87949581e+02 -7.94897529e+00 5.53629950e+00 1.47513154e+02 -13.5250 -9.0974 -4.0467 -0.0017 -0.0012 0.0004 25.0405 31.3900 39.5746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5033 28.6864 39.2043 56.9657 71.2834 96.6087 101.7590 109.6307 120.7480 121.7747 146.0903 154.6760 192.7700 207.5593 227.3639 291.0496 308.7327 313.9650 354.0819 393.1051 408.3708 436.7691 464.4209 484.3036 515.1372 542.2474 709.1661 752.4822 760.6741 782.4506 816.9088 872.2700 896.7965 979.2536 1011.3813 1030.5181 1051.9085 1059.4353 1108.2756 1149.3235 1167.5529 1168.8115 1171.7679 1188.5272 1193.0544 1197.9550 1221.2857 1273.2601 1390.3422 1436.1913 1444.9246 1455.1770 1459.6562 1468.7740 1469.2811 1471.9685 1474.4716 1476.8768 1477.1416 1477.5666 1491.6187 1543.0323 1594.5681 1701.3452 3033.6035 3040.7491 3055.6942 3056.9774 3084.7191 3095.5785 3141.4497 3144.3333 3149.7728 3169.7701 3170.4608 3178.3577 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16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.808,.421,.4985;-.9505,-.8284,-.0824;-1.5804,1.6537,-.4746;-3.2827,-.0546,.1528;-1.5057,.7663,1.9102;3.387,-1.1424,.3587;3.3878,1.0724,-.0934;.4259,-1.0486,.0487;1.2786,-.0162,-.0171;.6796,-2.5037,.2058;2.7496,-.1024,.1004;-1.5945,1.5004,-1.9276;-3.8612,-1.2582,.7437;4.8369,1.1854,-.0153;.8764,.9771,-.1813;.26,-2.8418,1.159;1.7405,-2.7297,.1745;.1583,-3.0438,-.5903;2.8462,1.8985,-.3024;-2.5703,1.1386,-2.2525;-.8046,.8122,-2.2301;-1.405,2.4936,-2.3269;-3.844,-1.1858,1.8317;-3.3078,-2.1344,.4048;-4.8868,-1.2953,.3849;5.1991,.8903,.9723;5.1118,2.2226,-.1981;5.3204,.5525,-.7633; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Monocrotophos CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 414 A 400 A 400 630 414 59 59 1116.4787859179 28 28 28 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 -0.0252030052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.622846 0.000000 1.586913 2.590674 0.000000 1.587596 2.468391 2.491930 0.000000 1.484421 2.611871 2.545617 2.630575 0.000000 5.426934 4.371214 5.760913 6.760951 5.476258 0.000000 5.269838 4.736537 5.016662 6.769538 5.296715 2.260480 0.000000 2.711465 1.400100 3.406106 3.840882 3.238828 2.978755 3.645774 0.000000 3.159758 2.373450 3.342457 4.564641 3.475543 2.419691 2.374768 1.340641 0.000000 3.850603 2.355165 4.780640 4.658330 4.286416 3.034266 4.495859 1.485404 2.568347 0.000000 4.604755 3.775104 4.707822 6.032681 4.705089 1.246843 1.350971 2.509440 1.478151 3.172103 0.000000 2.663977 3.040224 1.461173 3.097795 3.908392 6.084973 5.326437 3.805946 3.768933 5.074999 5.054965 0.000000 2.663766 3.056039 3.894292 1.460289 3.317800 7.259407 7.660398 4.348182 5.342272 4.739152 6.741870 4.459153 0.000000 6.708435 6.128197 6.450791 8.215474 6.641732 2.767823 1.455586 4.944870 3.755690 5.562558 2.455378 6.717072 9.066730 0.000000 2.824426 2.570518 2.565150 4.298174 3.176995 3.329703 2.514749 2.087870 1.084113 3.507788 2.180229 3.070668 5.319562 3.969440 0.000000 3.918975 2.657079 5.124956 4.618588 4.086622 3.647774 5.164523 2.115593 3.225637 1.094911 3.849999 5.640996 4.434548 6.208460 4.093895 0.000000 4.756434 3.304954 5.537553 5.691145 5.076722 2.294425 4.152287 2.137828 2.759245 1.085228 2.815382 5.782306 5.819734 4.995187 3.822796 1.781471 0.000000 4.129988 2.528960 5.010363 4.618245 4.851694 3.865272 5.255469 2.112139 3.278792 1.094183 3.980393 5.050839 4.596222 6.332950 4.104998 1.763867 1.785187 0.000000 4.948340 4.679725 4.436766 6.448673 5.011681 3.158541 1.009650 3.829647 2.490893 4.932722 2.043307 4.745490 7.486597 2.133948 2.178001 5.594086 4.782265 5.633294 0.000000 2.943486 3.346964 2.099071 2.777940 4.312758 6.892785 6.337578 4.365386 4.598323 5.465453 5.947852 1.090218 4.048293 7.737798 4.024401 5.957553 6.279910 5.263196 5.806770 0.000000 2.933425 2.706539 2.095710 3.545492 4.199478 5.300126 4.712674 3.188948 3.150103 4.373907 4.347350 1.090480 4.740571 6.072143 2.655306 5.096106 4.980390 4.299387 4.268999 1.795759 0.000000 3.527193 4.034899 2.041394 4.020970 4.576744 6.587612 5.475371 4.641454 4.340069 5.977740 5.467338 1.087118 5.434871 6.783553 3.479736 6.587129 6.590505 6.010283 4.746139 1.788680 1.788106 0.000000 2.916251 3.487654 4.301786 2.100773 3.047024 7.379675 7.816982 4.629269 5.570247 4.984304 6.902666 5.138912 1.090549 9.186559 5.568904 4.476411 6.026391 5.033643 7.669835 4.868885 5.452344 6.064700 0.000000 2.964458 2.738499 4.255198 2.095118 3.731971 6.768021 7.440613 3.904625 5.069506 4.009322 6.396324 4.646211 1.090387 8.805307 5.247126 3.714613 5.088478 3.719029 7.391593 4.279940 4.678750 5.700987 1.795425 0.000000 3.526699 3.991300 4.513019 2.041144 4.243624 8.275270 8.619998 5.329054 6.309545 5.698835 7.734227 4.899282 1.087140 10.043152 6.220863 5.429626 6.784053 5.427888 8.394773 4.271557 5.286210 5.816573 1.786797 1.788266 0.000000 7.038790 6.471879 6.974152 8.573562 6.771299 2.791496 2.109434 5.234124 4.143796 5.703830 2.783195 7.411810 9.314468 1.092534 4.474826 6.193407 5.069853 6.582495 2.859603 8.415730 6.804839 7.554466 9.318143 9.046465 10.336750 0.000000 7.184312 6.787788 6.722045 8.704949 7.096299 3.822072 2.075080 5.720046 4.442740 6.491977 3.327893 6.963239 9.670495 1.088466 4.414728 7.143465 6.002480 7.240573 2.291003 8.025537 6.412602 6.861030 9.795092 9.499250 10.615428 1.775506 0.000000 7.240347 6.457142 6.994076 8.672956 7.334094 2.805218 2.110391 5.213281 4.149183 5.640592 2.789930 7.075963 9.479005 1.092621 4.501961 6.389270 4.946444 6.293622 2.854034 8.051283 6.303460 7.172423 9.682017 9.111973 10.436412 1.772330 1.775484 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7751,-.3525,-.4701;-.952,.6862,.4666;-1.4636,-1.8191,.0498;-3.2562,-.0881,.037;-1.506,-.2109,-1.9231;3.3513,1.3438,.0715;3.4603,-.8959,-.2139;.4088,1.006,.3884;1.3059,.0515,.1027;.5957,2.4454,.7037;2.7672,.2451,-.0074;-1.4355,-2.141,1.4748;-3.9042,1.2106,-.1242;4.9095,-.9045,-.3505;.9515,-.9609,-.0545;.1307,3.0498,-.082;1.6467,2.7028,.787;.0791,2.6745,1.6407;2.9612,-1.7716,-.2723;-2.4142,-1.9524,1.9165;-.6655,-1.5472,1.9684;-1.1912,-3.1989,1.5294;-3.9203,1.492,-1.1777;-3.377,1.9585,.4688;-4.9178,1.0787,.246;5.2257,-.2903,-1.1968;5.2336,-1.9302,-.5165;5.3906,-.5214,.5526; 1.1217401 0.3170330 0.2808629 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= 400 RedAO= T EigKep= 2.47D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75862828989 -1047.75862829 1 1.044452666346e+03 -4.699900487956e+03 1.491220302886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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. PT286.900S 2024-05-16T20:41:43.000 -77.21850 -19.18214 -19.17256 -19.17156 -19.11145 -19.09715 -14.34409 -10.28541 -10.26953 -10.22809 -10.22776 -10.19550 -10.18211 -10.16836 -6.69822 -4.86114 -4.86023 -4.85864 -1.12601 -1.06850 -1.05454 -1.04416 -0.99619 -0.92707 -0.81395 -0.74715 -0.73444 -0.71009 -0.69838 -0.64911 -0.59617 -0.56752 -0.54523 -0.53613 -0.50778 -0.49774 -0.47552 -0.47012 -0.46771 -0.46117 -0.45393 -0.45215 -0.44022 -0.43333 -0.41968 -0.40314 -0.39338 -0.39117 -0.38877 -0.38441 -0.37230 -0.35645 -0.34898 -0.33666 -0.33155 -0.31915 -0.27684 -0.27557 -0.25861 -0.04397 -0.00171 0.01211 0.01710 0.02015 0.03097 0.03232 0.04409 0.04804 0.04969 0.05421 0.05962 0.06375 0.06577 0.07532 0.07801 0.07931 0.08136 0.08615 0.08973 0.09436 0.10201 0.10438 0.10740 0.11467 0.11971 0.12179 0.12797 0.13349 0.14194 0.14597 0.15288 0.15630 0.15966 0.16591 0.17062 0.17374 0.17549 0.18081 0.18832 0.19137 0.19318 0.19808 0.20053 0.20339 0.21031 0.21751 0.22225 0.22474 0.23005 0.23177 0.23624 0.24597 0.25070 0.25270 0.25650 0.26442 0.26851 0.27060 0.27475 0.28275 0.29105 0.29150 0.29482 0.29940 0.30144 0.31249 0.31986 0.32144 0.32718 0.33812 0.34266 0.34960 0.35418 0.36366 0.36893 0.37549 0.38563 0.39170 0.40609 0.40854 0.41842 0.42535 0.43844 0.44315 0.44758 0.45799 0.46328 0.47722 0.48468 0.48930 0.49809 0.52099 0.52871 0.55195 0.55235 0.55597 0.56016 0.57985 0.58820 0.59261 0.59983 0.62159 0.62611 0.63930 0.64929 0.65332 0.65876 0.66549 0.66643 0.67795 0.68120 0.69183 0.69601 0.70771 0.71313 0.72101 0.73374 0.74388 0.75844 0.78017 0.78230 0.80483 0.83882 0.84793 0.85529 0.86130 0.88464 0.91573 0.92506 0.93773 0.95110 0.95569 0.96509 0.98059 0.99255 1.01124 1.02747 1.03555 1.04629 1.05673 1.07488 1.07911 1.09258 1.11424 1.12233 1.13389 1.15132 1.16157 1.18135 1.18461 1.18937 1.20224 1.20785 1.23035 1.23894 1.26299 1.27465 1.28447 1.28774 1.31103 1.35093 1.36377 1.39370 1.40972 1.42861 1.43872 1.45203 1.45821 1.46372 1.47823 1.48758 1.51860 1.52495 1.53886 1.54242 1.55582 1.56390 1.56738 1.57691 1.58515 1.58843 1.59917 1.60693 1.62456 1.64661 1.65776 1.67354 1.68218 1.68459 1.69771 1.70429 1.70793 1.73609 1.75188 1.75949 1.76555 1.78638 1.79866 1.81087 1.81946 1.84123 1.84367 1.84464 1.89685 1.90579 1.94083 1.98278 1.98739 1.99451 2.00609 2.01434 2.03756 2.07344 2.09028 2.09820 2.11730 2.13529 2.14364 2.16778 2.17194 2.20079 2.24317 2.29250 2.32935 2.34772 2.40573 2.42704 2.43939 2.44820 2.47365 2.49065 2.49341 2.49962 2.50805 2.51717 2.52314 2.53066 2.53661 2.54278 2.54367 2.56842 2.57369 2.59306 2.60913 2.62151 2.63764 2.65207 2.66975 2.71166 2.71559 2.75585 2.75991 2.77092 2.79566 2.82580 2.83552 2.84637 2.85205 2.86119 2.86419 2.87321 2.89077 2.90693 2.95013 2.95324 2.95827 2.97348 2.98087 2.99458 3.01511 3.02660 3.05281 3.06133 3.07322 3.08640 3.10536 3.12401 3.14388 3.17400 3.25875 3.29613 3.33278 3.34680 3.37611 3.44211 3.45813 3.58752 3.61233 3.64425 3.66088 3.74218 3.78556 3.79050 3.80786 3.81031 3.81793 3.82147 3.87805 3.91241 3.92347 3.96557 4.00330 4.06526 4.15390 4.39352 4.85420 4.98850 4.99133 4.99732 5.01717 5.04382 5.05322 5.06459 5.08806 5.12410 5.23067 5.25211 5.25918 5.44896 5.46101 5.60000 5.77576 7.29697 13.95167 13.97648 14.11511 23.69076 23.85747 23.90083 23.91558 23.94061 23.97984 24.20656 35.60100 49.87754 49.88754 49.91840 49.94448 50.03593 163.39111 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.651317 -0.206940 -0.260380 -0.311589 -0.351612 -0.558809 -0.274710 -0.279850 0.996184 -0.732738 -0.543392 -0.345630 -0.313717 -0.262945 0.200410 0.188588 0.189215 0.185485 0.331578 0.198094 0.203536 0.192002 0.196911 0.198903 0.191316 0.173473 0.171477 0.173820 -0.00000 -2.1786 -3.3292 5.7387 6.9830 -81.2604 -81.6235 -98.2362 -26.5280 -9.7149 -4.7681 5.7797 5.4165 -11.1962 -26.5280 -9.7149 -4.7681 -55.1281 -19.3663 29.6924 -20.2177 -46.5678 -2.8143 2.5442 -4.5444 13.0791 13.8465 -3359.3734 -893.1056 -456.6244 -417.3021 -60.9702 -64.9831 -23.3791 -42.2153 -16.8250 -771.8123 -712.8303 -210.1649 -7.3113 -23.0544 7.5156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction MonocrotophosCONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7586283 RMSD=2.907e-09 Dipole=-0.9630336,0.4756237,-2.5286669 Quadrupole=2.5696123,2.3498418,-4.9194541,20.849297,0.5061124,-7.2528255 PG=C01 [X(C7H14N1O5P1)] 0 -1.8079743872 0.4209585644 0.4984912877 0 -0.9505381542 -0.8284371692 -0.0824062535 0 -1.5804326529 1.6537053695 -0.4745729284 0 -3.2826797912 -0.0546494233 0.1527992482 0 -1.5057330325 0.7663002358 1.910190794 0 3.3870164119 -1.1424127545 0.3586691096 0 3.38783664 1.0723968553 -0.0934239585 0 0.4259154372 -1.0485656186 0.0487389564 0 1.2786355422 -0.0161649932 -0.0170976715 0 0.6795637217 -2.5037003943 0.2058032367 0 2.7495845785 -0.1024223047 0.1003689594 0 -1.5944807248 1.5004062479 -1.9276136527 0 -3.861248448 -1.2582051228 0.7436922307 0 4.8369265772 1.1854039864 -0.0153286589 0 0.8764297237 0.9771042104 -0.1812582753 0 0.260046391 -2.8417719744 1.1589783202 0 1.7405314302 -2.7297209628 0.174475351 0 0.1583478421 -3.0438447935 -0.5903214744 0 2.8462301187 1.8984618147 -0.3024027466 0 -2.5702566537 1.1386291334 -2.2525057498 0 -0.8045675062 0.8121504622 -2.2300841505 0 -1.4050168414 2.4936428014 -2.3268756777 0 -3.8440218415 -1.1857747588 1.8316969729 0 -3.3077522219 -2.1344073482 0.4047903026 0 -4.8867999227 -1.2952959047 0.3848855863 0 5.1991475797 0.890347177 0.9722784579 0 5.111787982 2.222607428 -0.1981372305 0 5.320361936 0.5524533646 -0.7633157051 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.808,.421,.4985;-.9505,-.8284,-.0824;-1.5804,1.6537,-.4746;-3.2827,-.0546,.1528;-1.5057,.7663,1.9102;3.387,-1.1424,.3587;3.3878,1.0724,-.0934;.4259,-1.0486,.0487;1.2786,-.0162,-.0171;.6796,-2.5037,.2058;2.7496,-.1024,.1004;-1.5945,1.5004,-1.9276;-3.8612,-1.2582,.7437;4.8369,1.1854,-.0153;.8764,.9771,-.1813;.26,-2.8418,1.159;1.7405,-2.7297,.1745;.1583,-3.0438,-.5903;2.8462,1.8985,-.3024;-2.5703,1.1386,-2.2525;-.8046,.8122,-2.2301;-1.405,2.4936,-2.3269;-3.844,-1.1858,1.8317;-3.3078,-2.1344,.4048;-4.8868,-1.2953,.3849;5.1991,.8903,.9723;5.1118,2.2226,-.1981;5.3204,.5525,-.7633; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Monocrotophos CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 414 A 400 A 400 630 414 59 59 1116.4787859179 28 28 28 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 -0.0252030052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.622846 0.000000 1.586913 2.590674 0.000000 1.587596 2.468391 2.491930 0.000000 1.484421 2.611871 2.545617 2.630575 0.000000 5.426934 4.371214 5.760913 6.760951 5.476258 0.000000 5.269838 4.736537 5.016662 6.769538 5.296715 2.260480 0.000000 2.711465 1.400100 3.406106 3.840882 3.238828 2.978755 3.645774 0.000000 3.159758 2.373450 3.342457 4.564641 3.475543 2.419691 2.374768 1.340641 0.000000 3.850603 2.355165 4.780640 4.658330 4.286416 3.034266 4.495859 1.485404 2.568347 0.000000 4.604755 3.775104 4.707822 6.032681 4.705089 1.246843 1.350971 2.509440 1.478151 3.172103 0.000000 2.663977 3.040224 1.461173 3.097795 3.908392 6.084973 5.326437 3.805946 3.768933 5.074999 5.054965 0.000000 2.663766 3.056039 3.894292 1.460289 3.317800 7.259407 7.660398 4.348182 5.342272 4.739152 6.741870 4.459153 0.000000 6.708435 6.128197 6.450791 8.215474 6.641732 2.767823 1.455586 4.944870 3.755690 5.562558 2.455378 6.717072 9.066730 0.000000 2.824426 2.570518 2.565150 4.298174 3.176995 3.329703 2.514749 2.087870 1.084113 3.507788 2.180229 3.070668 5.319562 3.969440 0.000000 3.918975 2.657079 5.124956 4.618588 4.086622 3.647774 5.164523 2.115593 3.225637 1.094911 3.849999 5.640996 4.434548 6.208460 4.093895 0.000000 4.756434 3.304954 5.537553 5.691145 5.076722 2.294425 4.152287 2.137828 2.759245 1.085228 2.815382 5.782306 5.819734 4.995187 3.822796 1.781471 0.000000 4.129988 2.528960 5.010363 4.618245 4.851694 3.865272 5.255469 2.112139 3.278792 1.094183 3.980393 5.050839 4.596222 6.332950 4.104998 1.763867 1.785187 0.000000 4.948340 4.679725 4.436766 6.448673 5.011681 3.158541 1.009650 3.829647 2.490893 4.932722 2.043307 4.745490 7.486597 2.133948 2.178001 5.594086 4.782265 5.633294 0.000000 2.943486 3.346964 2.099071 2.777940 4.312758 6.892785 6.337578 4.365386 4.598323 5.465453 5.947852 1.090218 4.048293 7.737798 4.024401 5.957553 6.279910 5.263196 5.806770 0.000000 2.933425 2.706539 2.095710 3.545492 4.199478 5.300126 4.712674 3.188948 3.150103 4.373907 4.347350 1.090480 4.740571 6.072143 2.655306 5.096106 4.980390 4.299387 4.268999 1.795759 0.000000 3.527193 4.034899 2.041394 4.020970 4.576744 6.587612 5.475371 4.641454 4.340069 5.977740 5.467338 1.087118 5.434871 6.783553 3.479736 6.587129 6.590505 6.010283 4.746139 1.788680 1.788106 0.000000 2.916251 3.487654 4.301786 2.100773 3.047024 7.379675 7.816982 4.629269 5.570247 4.984304 6.902666 5.138912 1.090549 9.186559 5.568904 4.476411 6.026391 5.033643 7.669835 4.868885 5.452344 6.064700 0.000000 2.964458 2.738499 4.255198 2.095118 3.731971 6.768021 7.440613 3.904625 5.069506 4.009322 6.396324 4.646211 1.090387 8.805307 5.247126 3.714613 5.088478 3.719029 7.391593 4.279940 4.678750 5.700987 1.795425 0.000000 3.526699 3.991300 4.513019 2.041144 4.243624 8.275270 8.619998 5.329054 6.309545 5.698835 7.734227 4.899282 1.087140 10.043152 6.220863 5.429626 6.784053 5.427888 8.394773 4.271557 5.286210 5.816573 1.786797 1.788266 0.000000 7.038790 6.471879 6.974152 8.573562 6.771299 2.791496 2.109434 5.234124 4.143796 5.703830 2.783195 7.411810 9.314468 1.092534 4.474826 6.193407 5.069853 6.582495 2.859603 8.415730 6.804839 7.554466 9.318143 9.046465 10.336750 0.000000 7.184312 6.787788 6.722045 8.704949 7.096299 3.822072 2.075080 5.720046 4.442740 6.491977 3.327893 6.963239 9.670495 1.088466 4.414728 7.143465 6.002480 7.240573 2.291003 8.025537 6.412602 6.861030 9.795092 9.499250 10.615428 1.775506 0.000000 7.240347 6.457142 6.994076 8.672956 7.334094 2.805218 2.110391 5.213281 4.149183 5.640592 2.789930 7.075963 9.479005 1.092621 4.501961 6.389270 4.946444 6.293622 2.854034 8.051283 6.303460 7.172423 9.682017 9.111973 10.436412 1.772330 1.775484 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7751,-.3525,-.4701;-.952,.6862,.4666;-1.4636,-1.8191,.0498;-3.2562,-.0881,.037;-1.506,-.2109,-1.9231;3.3513,1.3438,.0715;3.4603,-.8959,-.2139;.4088,1.006,.3884;1.3059,.0515,.1027;.5957,2.4454,.7037;2.7672,.2451,-.0074;-1.4355,-2.141,1.4748;-3.9042,1.2106,-.1242;4.9095,-.9045,-.3505;.9515,-.9609,-.0545;.1307,3.0498,-.082;1.6467,2.7028,.787;.0791,2.6745,1.6407;2.9612,-1.7716,-.2723;-2.4142,-1.9524,1.9165;-.6655,-1.5472,1.9684;-1.1912,-3.1989,1.5294;-3.9203,1.492,-1.1777;-3.377,1.9585,.4688;-4.9178,1.0787,.246;5.2257,-.2903,-1.1968;5.2336,-1.9302,-.5165;5.3906,-.5214,.5526; 1.1217401 0.3170330 0.2808629 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= 400 RedAO= T EigKep= 2.47D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75862828989 -1047.75862829 1 1.044452666346e+03 -4.699900487956e+03 1.491220302886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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 4.9685 249.54 0.0011 0.000 57 60 0.62889 58 60 0.29944 -1047.57603794 2 Singlet-A 5.4689 226.71 0.5996 0.000 59 60 0.69381 3 Singlet-A 5.7762 214.65 0.0908 0.000 57 60 -0.30459 58 60 0.62275 4 Singlet-A 6.2134 199.54 0.0035 0.000 59 61 0.66898 59 62 0.18514 5 Singlet-A 6.5589 189.03 0.0048 0.000 57 61 -0.14109 58 61 0.38619 58 62 0.12864 59 61 -0.14526 59 62 0.51830 6 Singlet-A 6.7546 183.56 0.0438 0.000 56 60 -0.11100 57 61 0.52274 57 62 0.17964 58 61 0.34610 58 62 0.14434 59 62 -0.12958 7 Singlet-A 6.7554 183.53 0.0048 0.000 56 60 0.68697 8 Singlet-A 6.7805 182.85 0.0007 0.000 57 61 0.34106 57 62 0.14064 58 61 -0.34734 58 62 -0.14709 59 62 0.38206 59 63 0.17214 59 64 0.11580 9 Singlet-A 6.8785 180.25 0.0004 0.000 58 61 0.14145 59 63 0.63086 59 65 -0.21623 10 Singlet-A 6.9540 178.29 0.0071 0.000 59 64 0.64549 59 65 0.11911 59 66 0.11584 59 67 -0.10025 PT8505.500S 2024-05-16T20:47:44.000 -77.21850 -19.18214 -19.17256 -19.17156 -19.11145 -19.09715 -14.34409 -10.28541 -10.26953 -10.22809 -10.22776 -10.19550 -10.18211 -10.16836 -6.69822 -4.86114 -4.86023 -4.85864 -1.12601 -1.06850 -1.05454 -1.04416 -0.99619 -0.92707 -0.81395 -0.74715 -0.73444 -0.71009 -0.69838 -0.64911 -0.59617 -0.56752 -0.54523 -0.53613 -0.50778 -0.49774 -0.47552 -0.47012 -0.46771 -0.46117 -0.45393 -0.45215 -0.44022 -0.43333 -0.41968 -0.40314 -0.39338 -0.39117 -0.38877 -0.38441 -0.37230 -0.35645 -0.34898 -0.33666 -0.33155 -0.31915 -0.27684 -0.27557 -0.25861 -0.04397 -0.00171 0.01211 0.01710 0.02015 0.03097 0.03232 0.04409 0.04804 0.04969 0.05421 0.05962 0.06375 0.06577 0.07532 0.07801 0.07931 0.08136 0.08615 0.08973 0.09436 0.10201 0.10438 0.10740 0.11467 0.11971 0.12179 0.12797 0.13349 0.14194 0.14597 0.15288 0.15630 0.15966 0.16591 0.17062 0.17374 0.17549 0.18081 0.18832 0.19137 0.19318 0.19808 0.20053 0.20339 0.21031 0.21751 0.22225 0.22474 0.23005 0.23177 0.23624 0.24597 0.25070 0.25270 0.25650 0.26442 0.26851 0.27060 0.27475 0.28275 0.29105 0.29150 0.29482 0.29940 0.30144 0.31249 0.31986 0.32144 0.32718 0.33812 0.34266 0.34960 0.35418 0.36366 0.36893 0.37549 0.38563 0.39170 0.40609 0.40854 0.41842 0.42535 0.43844 0.44315 0.44758 0.45799 0.46328 0.47722 0.48468 0.48930 0.49809 0.52099 0.52871 0.55195 0.55235 0.55597 0.56016 0.57985 0.58820 0.59261 0.59983 0.62159 0.62611 0.63930 0.64929 0.65332 0.65876 0.66549 0.66643 0.67795 0.68120 0.69183 0.69601 0.70771 0.71313 0.72101 0.73374 0.74388 0.75844 0.78017 0.78230 0.80483 0.83882 0.84793 0.85529 0.86130 0.88464 0.91573 0.92506 0.93773 0.95110 0.95569 0.96509 0.98059 0.99255 1.01124 1.02747 1.03555 1.04629 1.05673 1.07488 1.07911 1.09258 1.11424 1.12233 1.13389 1.15132 1.16157 1.18135 1.18461 1.18937 1.20224 1.20785 1.23035 1.23894 1.26299 1.27465 1.28447 1.28774 1.31103 1.35093 1.36377 1.39370 1.40972 1.42861 1.43872 1.45203 1.45821 1.46372 1.47823 1.48758 1.51860 1.52495 1.53886 1.54242 1.55582 1.56390 1.56738 1.57691 1.58515 1.58843 1.59917 1.60693 1.62456 1.64661 1.65776 1.67354 1.68218 1.68459 1.69771 1.70429 1.70793 1.73609 1.75188 1.75949 1.76555 1.78638 1.79866 1.81087 1.81946 1.84123 1.84367 1.84464 1.89685 1.90579 1.94083 1.98278 1.98739 1.99451 2.00609 2.01434 2.03756 2.07344 2.09028 2.09820 2.11730 2.13529 2.14364 2.16778 2.17194 2.20079 2.24317 2.29250 2.32935 2.34772 2.40573 2.42704 2.43939 2.44820 2.47365 2.49065 2.49341 2.49962 2.50805 2.51717 2.52314 2.53066 2.53661 2.54278 2.54367 2.56842 2.57369 2.59306 2.60913 2.62151 2.63764 2.65207 2.66975 2.71166 2.71559 2.75585 2.75991 2.77092 2.79566 2.82580 2.83552 2.84637 2.85205 2.86119 2.86419 2.87321 2.89077 2.90693 2.95013 2.95324 2.95827 2.97348 2.98087 2.99458 3.01511 3.02660 3.05281 3.06133 3.07322 3.08640 3.10536 3.12401 3.14388 3.17400 3.25875 3.29613 3.33278 3.34680 3.37611 3.44211 3.45813 3.58752 3.61233 3.64425 3.66088 3.74218 3.78556 3.79050 3.80786 3.81031 3.81793 3.82147 3.87805 3.91241 3.92347 3.96557 4.00330 4.06526 4.15390 4.39352 4.85420 4.98850 4.99133 4.99732 5.01717 5.04382 5.05322 5.06459 5.08806 5.12410 5.23067 5.25211 5.25918 5.44896 5.46101 5.60000 5.77576 7.29697 13.95167 13.97648 14.11511 23.69076 23.85747 23.90083 23.91558 23.94061 23.97984 24.20656 35.60100 49.87754 49.88754 49.91840 49.94448 50.03593 163.39111 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.651317 -0.206940 -0.260380 -0.311589 -0.351612 -0.558809 -0.274710 -0.279850 0.996184 -0.732738 -0.543392 -0.345630 -0.313717 -0.262945 0.200410 0.188588 0.189215 0.185485 0.331578 0.198094 0.203536 0.192002 0.196911 0.198903 0.191316 0.173473 0.171477 0.173820 -0.00000 -2.1786 -3.3292 5.7387 6.9830 -81.2604 -81.6235 -98.2362 -26.5280 -9.7149 -4.7681 5.7797 5.4165 -11.1962 -26.5280 -9.7149 -4.7681 -55.1281 -19.3663 29.6924 -20.2177 -46.5678 -2.8143 2.5442 -4.5444 13.0791 13.8465 -3359.3734 -893.1056 -456.6244 -417.3021 -60.9702 -64.9831 -23.3791 -42.2153 -16.8250 -771.8123 -712.8303 -210.1649 -7.3113 -23.0544 7.5156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Monocrotophos CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7586283 RMSD=2.313e-09 PG=C01 [X(C7H14N1O5P1)] 0 -1.8079743872 0.4209585644 0.4984912877 0 -0.9505381542 -0.8284371692 -0.0824062535 0 -1.5804326529 1.6537053695 -0.4745729284 0 -3.2826797912 -0.0546494233 0.1527992482 0 -1.5057330325 0.7663002358 1.910190794 0 3.3870164119 -1.1424127545 0.3586691096 0 3.38783664 1.0723968553 -0.0934239585 0 0.4259154372 -1.0485656186 0.0487389564 0 1.2786355422 -0.0161649932 -0.0170976715 0 0.6795637217 -2.5037003943 0.2058032367 0 2.7495845785 -0.1024223047 0.1003689594 0 -1.5944807248 1.5004062479 -1.9276136527 0 -3.861248448 -1.2582051228 0.7436922307 0 4.8369265772 1.1854039864 -0.0153286589 0 0.8764297237 0.9771042104 -0.1812582753 0 0.260046391 -2.8417719744 1.1589783202 0 1.7405314302 -2.7297209628 0.174475351 0 0.1583478421 -3.0438447935 -0.5903214744 0 2.8462301187 1.8984618147 -0.3024027466 0 -2.5702566537 1.1386291334 -2.2525057498 0 -0.8045675062 0.8121504622 -2.2300841505 0 -1.4050168414 2.4936428014 -2.3268756777 0 -3.8440218415 -1.1857747588 1.8316969729 0 -3.3077522219 -2.1344073482 0.4047903026 0 -4.8867999227 -1.2952959047 0.3848855863 0 5.1991475797 0.890347177 0.9722784579 0 5.111787982 2.222607428 -0.1981372305 0 5.320361936 0.5524533646 -0.7633157051 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.808,.421,.4985;-.9505,-.8284,-.0824;-1.5804,1.6537,-.4746;-3.2827,-.0546,.1528;-1.5057,.7663,1.9102;3.387,-1.1424,.3587;3.3878,1.0724,-.0934;.4259,-1.0486,.0487;1.2786,-.0162,-.0171;.6796,-2.5037,.2058;2.7496,-.1024,.1004;-1.5945,1.5004,-1.9276;-3.8612,-1.2582,.7437;4.8369,1.1854,-.0153;.8764,.9771,-.1813;.26,-2.8418,1.159;1.7405,-2.7297,.1745;.1583,-3.0438,-.5903;2.8462,1.8985,-.3024;-2.5703,1.1386,-2.2525;-.8046,.8122,-2.2301;-1.405,2.4936,-2.3269;-3.844,-1.1858,1.8317;-3.3078,-2.1344,.4048;-4.8868,-1.2953,.3849;5.1991,.8903,.9723;5.1118,2.2226,-.1981;5.3204,.5525,-.7633; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Monocrotophos CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 764 A 680 A 680 980 764 59 59 1116.4787859179 28 28 28 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 -0.0252030052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.622846 0.000000 1.586913 2.590674 0.000000 1.587596 2.468391 2.491930 0.000000 1.484421 2.611871 2.545617 2.630575 0.000000 5.426934 4.371214 5.760913 6.760951 5.476258 0.000000 5.269838 4.736537 5.016662 6.769538 5.296715 2.260480 0.000000 2.711465 1.400100 3.406106 3.840882 3.238828 2.978755 3.645774 0.000000 3.159758 2.373450 3.342457 4.564641 3.475543 2.419691 2.374768 1.340641 0.000000 3.850603 2.355165 4.780640 4.658330 4.286416 3.034266 4.495859 1.485404 2.568347 0.000000 4.604755 3.775104 4.707822 6.032681 4.705089 1.246843 1.350971 2.509440 1.478151 3.172103 0.000000 2.663977 3.040224 1.461173 3.097795 3.908392 6.084973 5.326437 3.805946 3.768933 5.074999 5.054965 0.000000 2.663766 3.056039 3.894292 1.460289 3.317800 7.259407 7.660398 4.348182 5.342272 4.739152 6.741870 4.459153 0.000000 6.708435 6.128197 6.450791 8.215474 6.641732 2.767823 1.455586 4.944870 3.755690 5.562558 2.455378 6.717072 9.066730 0.000000 2.824426 2.570518 2.565150 4.298174 3.176995 3.329703 2.514749 2.087870 1.084113 3.507788 2.180229 3.070668 5.319562 3.969440 0.000000 3.918975 2.657079 5.124956 4.618588 4.086622 3.647774 5.164523 2.115593 3.225637 1.094911 3.849999 5.640996 4.434548 6.208460 4.093895 0.000000 4.756434 3.304954 5.537553 5.691145 5.076722 2.294425 4.152287 2.137828 2.759245 1.085228 2.815382 5.782306 5.819734 4.995187 3.822796 1.781471 0.000000 4.129988 2.528960 5.010363 4.618245 4.851694 3.865272 5.255469 2.112139 3.278792 1.094183 3.980393 5.050839 4.596222 6.332950 4.104998 1.763867 1.785187 0.000000 4.948340 4.679725 4.436766 6.448673 5.011681 3.158541 1.009650 3.829647 2.490893 4.932722 2.043307 4.745490 7.486597 2.133948 2.178001 5.594086 4.782265 5.633294 0.000000 2.943486 3.346964 2.099071 2.777940 4.312758 6.892785 6.337578 4.365386 4.598323 5.465453 5.947852 1.090218 4.048293 7.737798 4.024401 5.957553 6.279910 5.263196 5.806770 0.000000 2.933425 2.706539 2.095710 3.545492 4.199478 5.300126 4.712674 3.188948 3.150103 4.373907 4.347350 1.090480 4.740571 6.072143 2.655306 5.096106 4.980390 4.299387 4.268999 1.795759 0.000000 3.527193 4.034899 2.041394 4.020970 4.576744 6.587612 5.475371 4.641454 4.340069 5.977740 5.467338 1.087118 5.434871 6.783553 3.479736 6.587129 6.590505 6.010283 4.746139 1.788680 1.788106 0.000000 2.916251 3.487654 4.301786 2.100773 3.047024 7.379675 7.816982 4.629269 5.570247 4.984304 6.902666 5.138912 1.090549 9.186559 5.568904 4.476411 6.026391 5.033643 7.669835 4.868885 5.452344 6.064700 0.000000 2.964458 2.738499 4.255198 2.095118 3.731971 6.768021 7.440613 3.904625 5.069506 4.009322 6.396324 4.646211 1.090387 8.805307 5.247126 3.714613 5.088478 3.719029 7.391593 4.279940 4.678750 5.700987 1.795425 0.000000 3.526699 3.991300 4.513019 2.041144 4.243624 8.275270 8.619998 5.329054 6.309545 5.698835 7.734227 4.899282 1.087140 10.043152 6.220863 5.429626 6.784053 5.427888 8.394773 4.271557 5.286210 5.816573 1.786797 1.788266 0.000000 7.038790 6.471879 6.974152 8.573562 6.771299 2.791496 2.109434 5.234124 4.143796 5.703830 2.783195 7.411810 9.314468 1.092534 4.474826 6.193407 5.069853 6.582495 2.859603 8.415730 6.804839 7.554466 9.318143 9.046465 10.336750 0.000000 7.184312 6.787788 6.722045 8.704949 7.096299 3.822072 2.075080 5.720046 4.442740 6.491977 3.327893 6.963239 9.670495 1.088466 4.414728 7.143465 6.002480 7.240573 2.291003 8.025537 6.412602 6.861030 9.795092 9.499250 10.615428 1.775506 0.000000 7.240347 6.457142 6.994076 8.672956 7.334094 2.805218 2.110391 5.213281 4.149183 5.640592 2.789930 7.075963 9.479005 1.092621 4.501961 6.389270 4.946444 6.293622 2.854034 8.051283 6.303460 7.172423 9.682017 9.111973 10.436412 1.772330 1.775484 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7751,-.3525,-.4701;-.952,.6862,.4666;-1.4636,-1.8191,.0498;-3.2562,-.0881,.037;-1.506,-.2109,-1.9231;3.3513,1.3438,.0715;3.4603,-.8959,-.2139;.4088,1.006,.3884;1.3059,.0515,.1027;.5957,2.4454,.7037;2.7672,.2451,-.0074;-1.4355,-2.141,1.4748;-3.9042,1.2106,-.1242;4.9095,-.9045,-.3505;.9515,-.9609,-.0545;.1307,3.0498,-.082;1.6467,2.7028,.787;.0791,2.6745,1.6407;2.9612,-1.7716,-.2723;-2.4142,-1.9524,1.9165;-.6655,-1.5472,1.9684;-1.1912,-3.1989,1.5294;-3.9203,1.492,-1.1777;-3.377,1.9585,.4688;-4.9178,1.0787,.246;5.2257,-.2903,-1.1968;5.2336,-1.9302,-.5165;5.3906,-.5214,.5526; 1.1217401 0.3170330 0.2808629 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= 680 RedAO= T EigKep= 1.46D-06 NBF= 680 NBsUse= 680 1.00D-06 EigRej= -1.00D+00 NBFU= 680 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= 758 758 758 758 758 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.76281213097 -1047.84550895990 -0.082696828938 -1047.84520667453 0.000302285373 -1047.84711209918 -0.001905424645 -1047.84717575300 -0.000063653824 -1047.84718202011 -0.000006267115 -1047.84718297355 -0.000000953435 -1047.84718301679 -0.000000043241 -1047.84718302277 -0.000000005984 -1047.84718302304 -0.000000000261 -1047.84718302319 -0.000000000153 -1047.84718302 11 1.044156930932e+03 -4.700318859537e+03 1.491845855148e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245539927 LenY= 4244955467 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. 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4.24966 4.26129 4.26911 4.26986 4.28013 4.28363 4.30374 4.30939 4.31879 4.33255 4.34007 4.35064 4.35574 4.37753 4.39166 4.39370 4.41781 4.42096 4.42835 4.43846 4.45108 4.45872 4.47364 4.47969 4.49663 4.51217 4.52575 4.54033 4.55608 4.58647 4.59889 4.61498 4.64827 4.71684 4.72747 4.73693 4.76349 4.79076 4.80048 4.82370 4.87435 4.94336 4.95394 5.01547 5.02754 5.04229 5.04762 5.05133 5.06950 5.09117 5.12353 5.14303 5.14313 5.15008 5.16366 5.18266 5.21679 5.22911 5.24832 5.28102 5.29622 5.30732 5.31723 5.32124 5.35672 5.36751 5.38408 5.40029 5.42199 5.45156 5.45996 5.50150 5.51950 5.52936 5.57794 5.58535 5.59457 5.60176 5.63403 5.64501 5.65466 5.71197 5.72575 5.74082 5.75088 5.76080 5.76623 5.77145 5.78407 5.81375 5.82046 5.82791 5.85557 5.86016 5.86355 5.92410 5.95012 5.97209 5.97754 6.09527 6.20768 6.25182 6.26979 6.30564 6.32781 6.39418 6.47146 6.52816 6.68376 6.82338 6.96045 7.13380 7.17518 7.26554 7.27435 7.27838 7.28573 7.33249 7.33706 7.33974 7.34679 7.38909 7.39373 7.43857 7.50580 7.58120 7.68050 7.70779 7.79781 7.86946 7.91080 7.92179 7.93557 7.94236 7.95314 7.98489 8.00271 8.06820 8.07934 8.10531 8.13134 8.14607 8.25547 8.43906 8.47317 8.48717 8.65753 10.36298 10.59457 10.79152 11.18614 11.31457 14.15429 14.20407 14.20947 14.36440 14.37525 14.37967 14.38441 14.39659 14.40650 14.41925 14.42289 14.44566 14.46724 14.47609 14.49781 14.50710 14.52526 14.56168 14.65516 14.65972 14.81406 14.83566 14.84262 14.87262 14.89032 15.00532 15.08554 15.14445 24.25505 24.26005 24.31488 24.37996 24.56135 25.13429 25.72364 36.13394 50.12057 50.14313 50.15066 50.19079 50.41656 164.61486 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.971485 -0.567150 -0.466453 -0.539596 -0.519599 -0.916395 -0.753389 0.666514 0.191184 -0.438187 0.172008 -0.178958 -0.111619 -0.056082 0.160352 0.173802 0.191570 0.175117 0.272690 0.181422 0.220227 0.167458 0.182540 0.190696 0.170221 0.155468 0.149889 0.154785 -0.00000 -2.2619 -3.4496 5.7322 7.0622 -80.8676 -81.0618 -97.6272 -25.9216 -9.8447 -4.4770 5.6513 5.4570 -11.1083 -25.9216 -9.8447 -4.4770 -58.4643 -20.6736 28.5128 -20.3805 -47.8980 -2.0184 2.3787 -4.3505 12.5292 13.3306 -3358.5351 -891.0989 -454.3359 -406.4735 -61.4934 -61.2270 -21.8365 -40.8479 -15.5072 -770.1863 -710.7813 -210.5976 -6.7193 -22.3506 7.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-05-16T00:00:00.000 0 Single Point Monocrotophos CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.847183 RMSD=5.336e-09 Dipole=-0.9981231,0.5198706,-2.5403465 Quadrupole=2.5231397,2.4819809,-5.0051205,20.4506967,0.7341387,-7.0474429 PG=C01 [X(C7H14N1O5P1)] 0 -1.8079743872 0.4209585644 0.4984912877 0 -0.9505381542 -0.8284371692 -0.0824062535 0 -1.5804326529 1.6537053695 -0.4745729284 0 -3.2826797912 -0.0546494233 0.1527992482 0 -1.5057330325 0.7663002358 1.910190794 0 3.3870164119 -1.1424127545 0.3586691096 0 3.38783664 1.0723968553 -0.0934239585 0 0.4259154372 -1.0485656186 0.0487389564 0 1.2786355422 -0.0161649932 -0.0170976715 0 0.6795637217 -2.5037003943 0.2058032367 0 2.7495845785 -0.1024223047 0.1003689594 0 -1.5944807248 1.5004062479 -1.9276136527 0 -3.861248448 -1.2582051228 0.7436922307 0 4.8369265772 1.1854039864 -0.0153286589 0 0.8764297237 0.9771042104 -0.1812582753 0 0.260046391 -2.8417719744 1.1589783202 0 1.7405314302 -2.7297209628 0.174475351 0 0.1583478421 -3.0438447935 -0.5903214744 0 2.8462301187 1.8984618147 -0.3024027466 0 -2.5702566537 1.1386291334 -2.2525057498 0 -0.8045675062 0.8121504622 -2.2300841505 0 -1.4050168414 2.4936428014 -2.3268756777 0 -3.8440218415 -1.1857747588 1.8316969729 0 -3.3077522219 -2.1344073482 0.4047903026 0 -4.8867999227 -1.2952959047 0.3848855863 0 5.1991475797 0.890347177 0.9722784579 0 5.111787982 2.222607428 -0.1981372305 0 5.320361936 0.5524533646 -0.7633157051