Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Propetamphos CONF55 water EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 75 75 510 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C10H20NO4PS)] C1[X(C10H20NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 261.1500609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0607,2.4868,.0154;-1.7975,.722,-.1815;-1.0256,-.2548,-1.2509;3.0989,-.3757,.8694;-1.719,-.2589,1.0844;3.1334,-1.4966,-1.0663;-3.348,.6919,-.6908;4.4903,-.6643,1.1335;-4.102,-.5264,-.9752;.2642,-.6861,-1.277;4.6628,-.5645,2.6337;5.3773,.3101,.384;-5.5693,-.3434,-.6488;1.1365,-.3982,-.2964;2.5341,-.8281,-.2489;.49,-1.4727,-2.517;-2.2792,.1538,2.3345;4.707,-1.6859,.8139;-3.6924,-1.3401,-.3777;-3.9831,-.8119,-2.023;-3.6712,1.5244,-1.1648;5.694,-.7988,2.8964;4.019,-1.2704,3.1591;4.4457,.4413,2.9968;5.2536,.2359,-.6959;6.4223,.0967,.6098;5.1733,1.3384,.6866;-5.7153,-.1273,.4096;-6.0057,.472,-1.2277;-6.1211,-1.252,-.8893;.8245,.2037,.5454;-.2172,-2.303,-2.5611;1.4948,-1.8677,-2.5864;.3005,-.8434,-3.3889;-3.3668,.2049,2.2787;-1.9936,-.594,3.0694;-1.887,1.1238,2.642; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488690/Gau-2949287.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488690/" chk=opt-b3lyp-pople.chk #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 Propetamphos CONF55 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 2 3 5 7 10 8 15 17 15 9 21 11 12 18 13 19 20 14 16 22 23 24 25 26 27 28 29 30 15 31 32 33 34 35 36 37 1.9225 1.6412 1.6035 1.6323 1.3602 1.4454 1.332 1.4306 1.2141 1.4607 1.0111 1.5134 1.5159 1.0921 1.5143 1.0895 1.0925 1.3438 1.4857 1.0897 1.0903 1.0911 1.0895 1.0902 1.0911 1.0901 1.0911 1.0899 1.463 1.0809 1.0916 1.0818 1.0918 1.0902 1.0867 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 1 3 3 5 2 8 2 2 2 9 4 4 4 11 11 12 7 7 7 13 13 19 3 3 14 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 10 10 15 4 4 6 10 10 10 32 32 33 5 5 5 35 35 36 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 7 5 7 7 10 15 17 9 21 21 11 12 18 12 18 18 13 19 20 19 20 20 14 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 6 14 14 32 33 34 33 34 34 35 36 37 36 37 37 115.6486 117.5151 114.3897 97.3134 103.4423 106.3497 130.3307 119.5889 119.6171 124.5074 115.7727 115.4912 106.1246 110.1589 108.9245 112.3957 109.2179 109.9044 110.9435 108.7893 110.3932 109.6573 110.1099 106.8488 122.2505 109.1517 128.5974 109.4341 111.5713 111.5895 107.663 107.836 108.5985 112.3272 109.4373 111.0578 107.5009 108.5258 107.8293 111.2837 111.3167 110.0147 108.2706 108.1649 107.6613 125.5129 120.0187 114.4674 122.8812 109.4178 127.7001 109.752 112.8308 109.5707 108.746 107.078 108.6918 111.0681 106.8266 111.2343 109.21 109.359 109.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1 5 7 1 3 7 1 1 3 3 5 5 2 2 15 15 15 8 8 2 2 2 2 2 2 21 21 21 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 7 7 7 19 19 19 20 20 20 3 3 16 16 3 3 3 14 14 14 10 10 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 3 3 3 5 5 5 7 7 7 7 7 7 10 10 8 8 8 15 15 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 10 10 10 17 17 17 9 21 9 21 9 21 14 16 11 12 18 6 14 35 36 37 13 19 20 13 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 32 33 34 32 33 34 4 6 4 6 59.3364 -65.9951 -174.8079 55.8729 179.8534 -73.7729 176.9373 21.17 50.2805 -105.4869 -51.6377 152.5949 4.0787 -175.7055 -156.4599 81.628 -38.9863 0.933 -179.3928 68.638 -172.3576 -53.4211 147.4134 26.7043 -90.2395 -56.7585 -177.4677 65.5885 178.5566 59.5133 -62.1735 -60.9702 179.9865 58.2997 61.279 -57.7643 -179.4512 -61.9946 178.6867 59.7534 179.8889 60.5702 -58.3631 58.0292 -61.2895 179.7772 -61.5193 59.3562 178.6144 58.675 179.5505 -61.1913 175.9691 -63.1554 56.1028 179.7366 -0.631 -0.5243 179.1082 -57.0793 -178.5229 60.2315 123.1542 1.7107 -119.5349 -179.3622 0.292 0.9875 -179.3584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 527 A 510 A 800 527 1591.7494458749 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 2.11D-06 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 42 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00130 0.00292 0.00346 0.00383 0.00517 0.00558 0.00573 0.00934 0.01161 0.01509 0.01995 0.02202 0.02424 0.02608 0.03150 0.04147 0.04537 0.04948 0.05415 0.05648 0.05674 0.05699 0.05786 0.05815 0.05870 0.05956 0.07062 0.07512 0.07759 0.07837 0.09198 0.09896 0.10329 0.10733 0.12553 0.12682 0.13580 0.14566 0.15336 0.15626 0.15896 0.15967 0.15977 0.15995 0.16001 0.16004 0.16009 0.16034 0.16066 0.16145 0.16172 0.16241 0.16445 0.16711 0.17637 0.19094 0.20021 0.21158 0.21827 0.22277 0.22843 0.23884 0.24489 0.25128 0.26426 0.29856 0.30531 0.31003 0.31729 0.32011 0.33299 0.34048 0.34476 0.34567 0.34628 0.34662 0.34682 0.34695 0.34740 0.34784 0.34799 0.34816 0.34836 0.34842 0.34876 0.34901 0.35007 0.35152 0.35769 0.35903 0.36063 0.37841 0.38798 0.41293 0.42250 0.44759 0.45215 0.46672 0.47102 0.51996 0.56476 0.57878 0.62919 0.94396 -1.44128902e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.68689 3.12402 3.04942 3.10332 2.61066 2.77789 2.55583 2.74527 2.31364 2.79517 1.91579 2.86655 2.87321 2.06186 2.87448 2.06174 2.06859 2.54473 2.81172 2.06503 2.06435 2.06649 2.06261 2.06568 2.06657 2.06552 2.06767 2.06576 2.76480 2.04101 2.06586 2.05064 2.06958 2.06208 2.05573 2.06290 2.00853 2.05181 2.00739 1.70520 1.81266 1.83968 2.26907 2.07138 2.10479 2.14816 2.00720 2.00603 1.84384 1.90507 1.87547 1.98023 1.92579 1.92863 1.92601 1.88132 1.92215 1.92599 1.92830 1.87896 2.11977 1.90721 2.25619 1.91006 1.93483 1.93222 1.89283 1.89231 1.90066 1.93972 1.91109 1.92510 1.89206 1.90155 1.89342 1.93697 1.93460 1.91701 1.89368 1.89447 1.88586 2.18460 2.09077 2.00775 2.14117 1.91203 2.22997 1.90304 1.95368 1.90286 1.92026 1.87572 1.90657 1.92285 1.84510 1.92466 1.92244 1.92778 1.91946 0.96865 -1.21938 -3.10482 1.06839 -3.05795 -1.19506 3.11062 0.50642 0.90018 -1.70402 -0.88336 2.79563 0.31822 -2.83009 -2.71662 1.43139 -0.66055 0.02408 -3.11353 1.11261 -3.09390 -1.01983 2.75612 0.65177 -1.39354 -0.92254 -3.02689 1.21099 3.12136 1.03430 -1.07704 -1.07557 3.12056 1.00921 1.09936 -0.98769 -3.09904 -1.05174 -3.14157 1.05919 -3.10269 1.09068 -0.99175 1.00710 -1.08273 3.11803 -1.06652 1.03904 3.12175 1.01087 3.11643 -1.08405 3.08676 -1.09086 0.99184 -3.12505 0.02942 0.02474 -3.10398 -0.81499 -2.94373 1.22808 2.31920 0.19046 -1.92092 -3.04399 0.10184 0.08527 -3.05208 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00006 0.00002 0.00005 -0.00022 0.00003 0.00006 -0.00003 0.00010 -0.00034 0.00035 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00000 -0.00005 0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00005 0.00003 -0.00002 -0.00010 -0.00019 0.00028 0.00010 0.00006 -0.00016 0.00004 -0.00001 0.00009 0.00005 0.00007 -0.00024 -0.00003 0.00007 -0.00002 0.00000 -0.00006 0.00004 -0.00284 -0.00268 -0.00274 -0.00173 -0.00230 -0.00225 0.00048 -0.00060 0.00092 -0.00017 0.00082 -0.00027 0.00625 0.00587 0.00105 0.00105 0.00100 -0.00059 -0.00080 -0.00062 -0.00059 -0.00051 0.00026 0.00029 0.00027 0.00135 0.00137 0.00136 0.00026 0.00026 0.00029 0.00029 0.00028 0.00031 0.00025 0.00025 0.00028 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 -0.00006 0.00005 0.00003 0.00001 0.00004 0.00007 0.00002 -0.00016 -0.00013 -0.00018 -0.00001 0.00002 -0.00003 -0.00084 -0.00005 -0.00037 0.00041 0.00447 0.00439 0.00463 0.00405 0.00397 0.00421 0.00371 0.00349 0.00296 0.00274 0.00006 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0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00034 0.00033 0.00032 0.00028 0.00031 0.00030 -0.00008 -0.00019 -0.00009 -0.00021 -0.00009 -0.00020 -0.00049 -0.00048 -0.00014 -0.00013 -0.00016 0.00015 0.00015 -0.00003 -0.00003 -0.00003 -0.00018 -0.00019 -0.00017 -0.00007 -0.00007 -0.00006 -0.00011 -0.00010 -0.00010 -0.00009 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00010 -0.00008 -0.00009 -0.00008 -0.00001 -0.00003 -0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00003 0.00002 0.00036 0.00035 0.00038 0.00038 0.00037 0.00040 -0.00002 -0.00002 -0.00001 -0.00002 3.68689 3.12403 3.04943 3.10332 2.61063 2.77788 2.55585 2.74528 2.31365 2.79514 1.91579 2.86655 2.87321 2.06186 2.87449 2.06175 2.06860 2.54474 2.81173 2.06503 2.06436 2.06649 2.06260 2.06568 2.06657 2.06552 2.06767 2.06576 2.76479 2.04100 2.06585 2.05064 2.06958 2.06207 2.05573 2.06290 2.00857 2.05181 2.00737 1.70520 1.81265 1.83969 2.26913 2.07138 2.10477 2.14820 2.00721 2.00604 1.84384 1.90510 1.87547 1.98021 1.92577 1.92863 1.92602 1.88134 1.92215 1.92598 1.92830 1.87893 2.11979 1.90722 2.25616 1.91005 1.93482 1.93222 1.89283 1.89232 1.90066 1.93974 1.91109 1.92508 1.89206 1.90155 1.89342 1.93696 1.93460 1.91702 1.89368 1.89447 1.88586 2.18459 2.09079 2.00775 2.14117 1.91204 2.22998 1.90303 1.95366 1.90288 1.92028 1.87573 1.90655 1.92284 1.84509 1.92466 1.92245 1.92779 1.91946 0.96899 -1.21905 -3.10449 1.06866 -3.05764 -1.19476 3.11054 0.50623 0.90009 -1.70422 -0.88344 2.79543 0.31773 -2.83057 -2.71676 1.43126 -0.66072 0.02423 -3.11338 1.11258 -3.09393 -1.01986 2.75594 0.65158 -1.39371 -0.92260 -3.02696 1.21093 3.12125 1.03420 -1.07714 -1.07566 3.12048 1.00913 1.09926 -0.98779 -3.09913 -1.05185 3.14150 1.05909 -3.10279 1.09056 -0.99185 1.00702 -1.08282 3.11796 -1.06653 1.03902 3.12174 1.01088 3.11643 -1.08404 3.08674 -1.09090 0.99182 -3.12500 0.02946 0.02477 -3.10396 -0.81463 -2.94338 1.22846 2.31957 0.19083 -1.92052 -3.04401 0.10182 0.08526 -3.05210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001336 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.858699e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 2 3 5 7 10 8 15 17 15 9 21 11 12 18 13 19 20 14 16 22 23 24 25 26 27 28 29 30 15 31 32 33 34 35 36 37 1.951 1.6532 1.6137 1.6422 1.3815 1.47 1.3525 1.4527 1.2243 1.4791 1.0138 1.5169 1.5204 1.0911 1.5211 1.091 1.0947 1.3466 1.4879 1.0928 1.0924 1.0935 1.0915 1.0931 1.0936 1.093 1.0942 1.0932 1.4631 1.0801 1.0932 1.0852 1.0952 1.0912 1.0878 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 1 3 3 5 2 8 2 2 2 9 4 4 4 11 11 12 7 7 7 13 13 19 3 3 14 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 10 10 15 4 4 6 10 10 10 32 32 33 5 5 5 35 35 36 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 7 5 7 7 10 15 17 9 21 21 11 12 18 12 18 18 13 19 20 19 20 20 14 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 6 14 14 32 33 34 33 34 34 35 36 37 36 37 37 115.0806 117.5603 115.0152 97.7009 103.8578 105.406 130.0081 118.6814 120.5956 123.0805 115.0044 114.9373 105.6444 109.1527 107.4563 113.4588 110.3396 110.5021 110.3525 107.7919 110.1311 110.3509 110.4832 107.6563 121.4536 109.2749 129.2702 109.4382 110.8578 110.7079 108.4513 108.4213 108.8999 111.138 109.4976 110.3001 108.4072 108.9506 108.4851 110.9802 110.8442 109.8365 108.5001 108.5449 108.0518 125.1684 119.7923 115.0356 122.68 109.5515 127.768 109.036 111.9377 109.0259 110.0229 107.4706 109.2383 110.171 105.7164 110.2747 110.148 110.4536 109.9769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 1 5 7 1 3 7 1 1 3 3 5 5 2 2 15 15 15 8 8 2 2 2 2 2 2 21 21 21 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 7 7 7 19 19 19 20 20 20 3 3 16 16 3 3 3 14 14 14 10 10 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 3 3 3 5 5 5 7 7 7 7 7 7 10 10 8 8 8 15 15 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 10 10 10 17 17 17 9 21 9 21 9 21 14 16 11 12 18 6 14 35 36 37 13 19 20 13 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 32 33 34 32 33 34 4 6 4 55.4994 -69.8656 -177.8929 61.214 -175.2078 -68.4718 178.2255 29.0158 51.5767 -97.633 -50.6125 160.1778 18.2328 -162.1523 -155.6507 82.0128 -37.847 1.3797 -178.3923 63.7478 -177.2676 -58.4318 157.9143 37.3437 -79.8437 -52.8574 -173.428 69.3846 178.8407 59.2613 -61.7099 -61.6258 178.7948 57.8236 62.9889 -56.5905 -177.5617 -60.2605 180.0013 60.6874 -177.7708 62.4911 -56.8229 57.7023 -62.0358 178.6502 -61.1071 59.5327 178.8632 57.9184 178.5582 -62.1113 176.8582 -62.5019 56.8285 -179.0522 1.6854 1.4173 -177.845 -46.6955 -168.6633 70.3639 132.8801 10.9124 -110.0604 -174.4079 5.835 4.8856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0371916697 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0607,2.4868,.0154;-1.7975,.722,-.1815;-1.0256,-.2548,-1.2509;3.0989,-.3757,.8694;-1.719,-.2589,1.0844;3.1334,-1.4966,-1.0663;-3.348,.6919,-.6908;4.4903,-.6643,1.1335;-4.102,-.5264,-.9752;.2642,-.6861,-1.277;4.6628,-.5645,2.6337;5.3773,.3101,.384;-5.5693,-.3434,-.6488;1.1366,-.3982,-.2964;2.5341,-.8281,-.2489;.49,-1.4727,-2.517;-2.2792,.1538,2.3345;4.707,-1.6859,.8139;-3.6924,-1.3401,-.3777;-3.9831,-.8119,-2.023;-3.6712,1.5244,-1.1648;5.694,-.7988,2.8964;4.019,-1.2704,3.1591;4.4457,.4413,2.9968;5.2536,.2359,-.6959;6.4223,.0967,.6098;5.1733,1.3384,.6866;-5.7153,-.1273,.4096;-6.0057,.472,-1.2277;-6.1211,-1.252,-.8893;.8245,.2037,.5454;-.2172,-2.303,-2.5611;1.4947,-1.8677,-2.5864;.3005,-.8434,-3.3889;-3.3668,.2049,2.2787;-1.9936,-.594,3.0694;-1.887,1.1238,2.642; 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9.251163 2.688494 5.263186 6.696039 5.203298 4.049321 9.211372 2.973062 2.539618 0.000000 8.352115 8.365700 7.964899 3.341714 7.669045 4.785349 9.936158 2.144398 10.492198 6.877201 1.092765 2.796534 11.883731 5.620685 4.488327 7.549628 8.174285 2.501543 9.887529 10.629363 10.617513 0.000000 7.491758 7.180004 6.802993 2.620902 6.279477 4.312225 8.662495 2.162034 9.073867 5.834959 1.092409 3.484282 10.431937 4.608331 3.746361 6.634181 6.765632 2.482007 8.376977 9.248136 9.437211 1.772888 0.000000 6.953735 7.104613 6.998912 2.639621 6.372486 4.695075 8.684411 2.161012 9.361440 6.108038 1.093540 2.786855 10.681913 4.768078 3.986549 7.071308 6.715111 3.065184 8.782082 9.637724 9.350043 1.773471 1.778505 0.000000 6.495798 6.931231 6.290218 2.702693 7.004883 2.741558 8.511657 2.167941 9.323340 5.082725 3.484794 1.091485 10.782777 4.128886 2.917171 5.430106 7.923365 2.498298 9.091133 9.254363 8.904248 3.797743 4.311787 3.779344 0.000000 7.840133 8.244244 7.707420 3.384847 8.048519 4.015093 9.862916 2.148501 10.628154 6.505139 2.805249 1.093110 12.077232 5.392238 4.097027 6.937328 8.792736 2.501962 10.267096 10.634595 10.340913 2.618862 3.800409 3.158026 1.771926 0.000000 6.345759 6.972311 6.720970 2.694479 6.824461 3.931327 8.611849 2.159017 9.522472 5.704961 2.773955 1.093579 10.904366 4.510362 3.556240 6.438875 7.448580 3.065887 9.211333 9.656272 9.050020 3.130294 3.772615 2.573307 1.778348 1.774494 0.000000 5.445763 4.157431 5.076854 8.974790 4.266103 9.303205 2.736223 10.434884 2.167732 6.401430 10.827405 11.164534 1.093024 7.036306 8.478963 7.188757 4.115022 10.784462 2.496343 3.074475 3.013502 11.916281 10.449148 10.610546 11.023521 12.232981 10.968899 0.000000 5.545083 4.361016 4.958847 9.381122 5.012152 9.315819 2.722281 10.840780 2.166890 6.323789 11.456278 11.451497 1.094161 7.224759 8.663108 6.812079 5.276395 11.110341 3.070312 2.527647 2.524924 12.535254 11.161593 11.319395 11.142323 12.529938 11.325008 1.775065 0.000000 6.429601 4.848962 5.225675 9.401925 4.998117 9.381585 3.409298 10.833100 2.153432 6.487706 11.326414 11.654836 1.093153 7.341486 8.726945 6.953882 5.221061 11.011069 2.505867 2.476122 3.701340 12.392219 10.871601 11.274792 11.436463 12.700652 11.619335 1.774745 1.770156 0.000000 3.257655 2.807442 2.615455 2.393018 2.491967 3.302984 4.390447 3.860880 5.107534 2.103607 4.508300 4.548707 6.510442 1.080054 2.155109 3.513421 3.535624 4.351459 4.737115 5.313492 5.051210 5.571133 4.461378 4.426003 4.519756 5.605920 4.475302 6.631585 7.041679 7.165907 0.000000 5.360060 4.135030 2.492425 5.241760 4.640213 3.912523 4.682312 6.330752 4.618535 2.114236 7.424198 6.990837 6.035154 3.300594 3.985467 1.093204 6.079405 6.093176 4.616141 3.920925 5.107767 8.287885 7.224801 7.828208 6.446820 7.884203 7.421478 6.783329 6.339335 6.306654 4.138931 0.000000 5.619043 4.843747 3.287436 4.116509 5.235257 2.309586 5.835029 4.954435 6.058346 2.144250 6.217089 5.490854 7.543471 2.752822 2.780043 1.085150 6.660397 4.612966 5.957921 5.522589 6.259588 6.968317 6.176632 6.728722 4.870153 6.301771 6.061797 8.173927 7.864793 7.914472 3.815639 1.784659 0.000000 4.721465 4.140467 2.675720 5.058914 5.054115 3.569561 4.908220 6.086240 5.318905 2.115577 7.369074 6.364402 6.710401 3.189771 3.752458 1.095173 6.475866 5.976817 5.533810 4.729344 5.081444 8.197958 7.429331 7.677970 5.632397 7.274251 6.714329 7.401679 6.811789 7.203747 4.081408 1.764474 1.777674 0.000000 4.027281 2.957053 4.251303 6.648137 2.096282 7.625396 2.918542 8.045988 3.254237 5.214769 8.171483 8.816731 3.728076 5.239705 6.555650 6.485506 1.091203 8.575284 2.779666 4.259130 3.693446 9.251385 7.812339 7.805079 8.911739 9.845475 8.495446 3.152782 4.494613 4.414995 4.466603 6.447041 7.266728 6.922097 0.000000 4.550950 3.539799 4.467381 5.540506 2.037155 6.853020 4.149040 6.825900 4.416719 5.002503 6.726265 7.755809 5.199606 4.640035 5.714660 6.364793 1.087847 7.366437 3.647146 5.227539 5.040648 7.777641 6.266526 6.370552 8.025107 8.712484 7.470034 4.768254 6.058109 5.727705 3.756839 6.434246 6.923237 7.002002 1.786587 0.000000 3.219907 2.919522 4.296007 5.590834 2.097898 6.908191 3.668847 6.918847 4.494965 4.942698 6.983262 7.527052 5.231464 4.581684 5.742406 6.384825 1.091639 7.616521 4.114530 5.361201 4.315227 8.044628 6.794830 6.458331 7.703777 8.539423 7.057780 4.748554 5.834787 6.034401 3.605221 6.643134 7.042577 6.775885 1.793022 1.785079 0.000000 C10H20NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3938,-.9466,2.2231;-1.9148,-.271,.4685;-1.192,1.1467,.0206;3.1942,-.3995,-.3698;-1.4962,-1.1443,-.8223;3.1171,1.8476,-.1229;-3.5189,.0315,.289;4.6627,-.383,-.4343;-4.1024,.5831,-.9532;.1479,1.4715,-.0672;5.0522,-1.6283,-1.2079;5.2237,-.3477,.9784;-5.585,.2524,-1.0334;1.0992,.5202,-.1261;2.5386,.7713,-.2003;.2939,2.9521,-.0904;-1.9857,-2.5022,-.9866;4.956,.5124,-.9844;-3.5691,.1419,-1.7966;-3.9488,1.6661,-.993;-4.0041,.2901,1.1408;6.1394,-1.6672,-1.3109;4.6103,-1.6198,-2.2068;4.7225,-2.5289,-.6823;4.8888,.5431,1.5128;6.3159,-.3353,.937;4.9078,-1.235,1.5343;-5.7445,-.8288,-1.0502;-6.1238,.6697,-.1774;-6.0118,.681,-1.944;.8161,-.5221,-.1324;-.4225,3.3699,-.8026;1.3014,3.256,-.3552;.0449,3.3509,.8988;-3.0718,-2.5005,-1.0919;-1.5216,-2.8746,-1.8973;-1.6857,-3.1179,-.1366; 0.6836909 0.1696637 0.1596365 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= 520 520 520 520 520 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 2.34D-06 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 520 520 520 520 520 MxSgAt= 37 MxSgA2= 37. 1 -1.95488694e+00 -3.14383107e-01 -1.36040229e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006126846 0.014746292 0.001751796 -0.004498364 -0.002937551 -0.004245896 -0.008999260 0.000384385 -0.003254013 -0.001853073 0.007046801 0.011733072 0.003724991 -0.005798959 -0.001831183 0.009401680 -0.009681780 -0.011358609 -0.000545548 0.003881044 0.000806302 0.010199031 -0.003019192 0.002993705 -0.002588586 -0.007048596 -0.001524508 0.009784745 -0.005142494 -0.003043296 0.000629463 -0.000509690 0.004100856 0.002778873 0.002450985 -0.003119489 -0.003720051 0.000035389 0.000724932 0.000740392 0.001852957 0.003275838 -0.013459505 0.003364093 -0.002146598 0.001011110 -0.002561215 -0.003382617 -0.004827108 0.001856432 0.012104929 -0.002243316 -0.000070201 -0.001449692 0.001653375 -0.000057986 0.001370582 0.000799575 0.000151617 -0.001926924 -0.000086895 0.001463971 -0.000881300 0.002267134 -0.000448044 0.000010679 -0.001898235 -0.001074599 -0.000315977 -0.001030253 0.001894952 -0.000651026 -0.001925537 -0.000962099 -0.001296411 0.001801134 -0.000864660 0.000920752 -0.001504533 0.001290032 0.001152044 0.000307780 0.000623619 0.002148755 -0.000186009 0.001924561 -0.001294381 -0.001000495 -0.002186575 -0.000647952 -0.000549691 -0.000999511 -0.000290062 -0.002199006 -0.000591538 0.000950030 0.002225232 0.000006904 0.001445680 -0.001252553 0.002068328 -0.000605096 -0.001515677 -0.000415097 -0.001678287 0.000972793 -0.001632874 -0.000015110 0.001459545 0.000960299 -0.000531524 0.014746292 0.004068683 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1488.69760175171 -1488.69770937800 -0.000107626281 -1488.69770907126 0.000000306733 -1488.69771077334 -0.000001702075 -1488.69771084383 -0.000000070493 -1488.69771085046 -0.000000006628 -1488.69771085167 -0.000000001209 -1488.69771085197 -0.000000000301 -1488.69771085181 0.000000000162 -1488.69771085190 -0.000000000093 -1488.69771085189 0.000000000011 -1488.69771085 11 1.484465255974e+03 -6.670540141422e+03 2.116938079240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324055094 LenY= 11323776838 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) PT79249.200S 2024-09-24T04:45:53.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.242896 0.080207 -0.033561 -0.000546 -0.203490 -0.398828 -0.334425 -0.127031 -0.223599 -0.585709 -0.561998 -0.304823 -0.550991 1.398969 -0.504013 -0.750187 -0.339027 0.184332 0.176641 0.179188 0.359666 0.167992 0.159972 0.161984 0.161465 0.162759 0.161979 0.151369 0.153816 0.160689 0.205977 0.182638 0.186981 0.187958 0.189953 0.186624 0.199964 -0.00000 -88.81329 -77.20081 -19.18015 -19.16711 -19.16360 -19.11607 -14.33124 -10.31335 -10.27363 -10.23040 -10.22373 -10.20541 -10.18003 -10.16942 -10.15790 -10.15696 -10.15622 -7.90128 -6.68208 -5.86582 -5.85791 -5.85772 -4.84489 -4.84385 -4.84187 -1.10716 -1.10075 -1.05546 -1.02220 -0.92444 -0.82018 -0.79587 -0.76798 -0.73566 -0.72225 -0.70618 -0.69162 -0.65798 -0.62811 -0.62301 -0.56957 -0.55791 -0.53442 -0.52173 -0.50962 -0.48861 -0.48182 -0.47390 -0.46791 -0.45875 -0.45666 -0.44970 -0.44471 -0.42935 -0.42010 -0.41342 -0.39721 -0.39309 -0.39188 -0.38644 -0.37742 -0.37630 -0.37298 -0.36444 -0.35916 -0.35432 -0.35163 -0.33716 -0.32450 -0.31038 -0.29206 -0.28783 -0.26735 -0.25236 -0.25001 -0.05215 -0.00207 0.01314 0.01547 0.01626 0.02425 0.02861 0.03014 0.03312 0.03503 0.04102 0.04565 0.04892 0.05331 0.05579 0.05955 0.06358 0.06538 0.06911 0.07267 0.07321 0.07561 0.08040 0.08080 0.08462 0.08798 0.09205 0.09483 0.10212 0.10239 0.10907 0.11186 0.11254 0.11576 0.11823 0.12096 0.12269 0.12686 0.13104 0.14183 0.14500 0.14791 0.15245 0.15583 0.15987 0.16094 0.16205 0.16812 0.17261 0.17687 0.18111 0.18348 0.18514 0.18757 0.19807 0.20082 0.20349 0.20581 0.20925 0.21312 0.21959 0.22236 0.22644 0.22842 0.22936 0.23320 0.23524 0.24104 0.24201 0.24626 0.24995 0.25324 0.25900 0.26231 0.26506 0.26822 0.26892 0.27374 0.27919 0.28394 0.28923 0.29242 0.29509 0.30173 0.30226 0.31056 0.32106 0.32297 0.32781 0.33401 0.33869 0.34119 0.34428 0.34890 0.35715 0.36044 0.36906 0.37302 0.37970 0.38075 0.38688 0.38936 0.39254 0.39707 0.40220 0.41387 0.41679 0.42077 0.43369 0.44578 0.46065 0.46498 0.46932 0.47270 0.48468 0.49302 0.50127 0.50288 0.50679 0.51488 0.52369 0.52997 0.54530 0.54876 0.54945 0.55514 0.56480 0.56818 0.57673 0.58723 0.59261 0.60761 0.61301 0.62313 0.63015 0.63400 0.63878 0.64551 0.65159 0.66060 0.66409 0.66791 0.67382 0.67935 0.68598 0.69257 0.69509 0.69932 0.70716 0.71351 0.71840 0.72429 0.72582 0.73263 0.73858 0.74600 0.74936 0.76223 0.77554 0.77958 0.78393 0.80197 0.81905 0.82140 0.83748 0.85445 0.86356 0.86913 0.87330 0.88314 0.89533 0.90062 0.91600 0.92167 0.93860 0.94737 0.95937 0.96989 0.97352 0.99155 1.00523 1.01827 1.03015 1.03483 1.04125 1.05774 1.07613 1.08467 1.08944 1.10166 1.11638 1.12783 1.14060 1.15383 1.15595 1.17039 1.19304 1.20914 1.22208 1.22512 1.23945 1.25302 1.27795 1.28219 1.28703 1.29966 1.31285 1.31586 1.34354 1.34918 1.36918 1.37303 1.38500 1.40089 1.41920 1.43678 1.45431 1.45817 1.46463 1.47170 1.47304 1.48470 1.49609 1.52472 1.53285 1.54494 1.55050 1.55542 1.55823 1.56675 1.56999 1.57449 1.57883 1.57958 1.58388 1.58857 1.59923 1.60962 1.61551 1.62148 1.62978 1.64469 1.65296 1.65934 1.66535 1.67443 1.68470 1.69381 1.70024 1.71862 1.72503 1.73924 1.74540 1.75693 1.77502 1.78000 1.78598 1.79357 1.80460 1.80842 1.82310 1.82707 1.83338 1.85402 1.85600 1.87445 1.88410 1.90036 1.90694 1.91950 1.93391 1.95686 1.96512 1.97059 1.98605 2.00868 2.02835 2.03447 2.04066 2.05313 2.06284 2.06993 2.09965 2.10749 2.13154 2.14571 2.15323 2.16631 2.17336 2.18337 2.20722 2.25223 2.26701 2.29163 2.30632 2.31645 2.33516 2.36954 2.38783 2.39016 2.41817 2.43816 2.44468 2.45907 2.47208 2.48377 2.49387 2.49730 2.50764 2.50992 2.51559 2.52312 2.52665 2.53142 2.53520 2.53704 2.56267 2.57308 2.57748 2.58944 2.59287 2.59631 2.61273 2.62827 2.63679 2.63916 2.64920 2.65465 2.65926 2.66378 2.68447 2.69972 2.70868 2.71633 2.74638 2.76188 2.78393 2.79142 2.80174 2.80833 2.82427 2.83733 2.85807 2.87104 2.89085 2.90812 2.91754 2.93267 2.95911 2.95988 2.96948 2.98823 3.00969 3.02376 3.02715 3.07037 3.08761 3.10027 3.11338 3.13545 3.13818 3.14466 3.18063 3.22413 3.22627 3.30756 3.32884 3.35626 3.37019 3.41472 3.44380 3.52527 3.60471 3.65729 3.66971 3.78498 3.78988 3.80344 3.81015 3.81302 3.81531 3.81643 3.83348 3.84426 3.85703 3.87436 3.96519 3.99843 4.01414 4.07116 4.12334 4.17301 4.18777 4.22351 4.32001 4.38351 4.42144 4.78737 5.03825 5.04719 5.06404 5.07209 5.12357 5.20203 5.24855 5.36255 5.47687 5.57493 5.71401 5.87824 7.19818 7.98041 13.96242 14.03354 14.05610 17.36528 17.39179 17.50700 23.70699 23.81843 23.85951 23.86523 23.92024 23.97188 23.97782 23.98014 23.98402 24.18892 35.52958 49.89367 49.90272 49.92474 50.02119 163.31897 189.17896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.226226 0.039527 -0.025960 -0.020913 -0.212447 -0.392671 -0.345444 -0.118710 -0.213072 -0.710305 -0.562909 -0.307911 -0.542815 1.705725 -0.707888 -0.758310 -0.298519 0.186282 0.179704 0.179822 0.352435 0.169327 0.161207 0.163087 0.162375 0.164003 0.162617 0.152555 0.154504 0.163230 0.201647 0.182774 0.187423 0.194278 0.193522 0.188771 0.199284 -0.00000 -1.94844846e+00 -5.12054103e-01 -1.71268016e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9525 -1.3015 -4.3532 6.7209 -87.8675 -115.0539 -124.6573 -12.4394 5.9705 6.3939 21.3254 -5.8610 -15.4644 -12.4394 5.9705 6.3939 -21.2918 -12.1089 -34.2549 -33.9269 -33.0322 -29.3851 4.1438 6.6377 -17.1923 -11.1598 -6378.1144 -1323.4036 -926.6399 -259.5150 -11.6954 -8.9734 41.1029 40.8548 29.6808 -1524.0935 -1346.2870 -373.8011 37.0023 35.4696 -13.5168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1488.6977109 3.202E-9 2.759E-6 15.1737196,-15.2520214,0.0783018,4.826634,8.6244245,0.0059613 C01 [X(C10H20N1O4P1S1)] -2.2244033 -1.0873282 0.9282628 0.000001288 -0.000001255 -0.000002390 -0.000000279 0.000001453 0.000001428 0.000002632 -0.000001202 0.000000282 0.000001747 0.000000265 0.000003993 0.000006847 -0.000000946 -0.000002360 0.000002243 -0.000005078 -0.000005022 -0.000003704 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0643,2.553,-.3646;-1.7995,.7476,-.2831;-1.0503,-.3588,-1.2565;3.0921,-.484,.8898;-1.6542,-.0556,1.1089;3.2243,-1.2569,-1.2319;-3.3845,.6241,-.6947;4.5296,-.705,1.1032;-4.111,-.6638,-.7316;.2803,-.724,-1.3256;4.6988,-.8796,2.6005;5.3048,.4756,.5401;-5.6087,-.4302,-.6045;1.1361,-.454,-.3217;2.5613,-.7849,-.3173;.5323,-1.4194,-2.6167;-2.2645,.455,2.3244;4.8006,-1.624,.5812;-3.7504,-1.2739,.0978;-3.8841,-1.1979,-1.6598;-3.7102,1.3178,-1.3583;5.7506,-1.0696,2.8279;4.1086,-1.7245,2.9627;4.3879,.0236,3.1327;5.1255,.5896,-.5305;6.3751,.317,.6959;5.0133,1.3985,1.0493;-5.8501,.0533,.3456;-5.9746,.2024,-1.4188;-6.1385,-1.3851,-.653;.7776,.0347,.5723;-.2527,-2.1624,-2.7806;1.5063,-1.8973,-2.6363;.4712,-.6911,-3.4323;-3.3504,.4763,2.2199;-1.9773,-.2382,3.112;-1.8832,1.453,2.5487; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Propetamphos CONF55 water EM64L-G16RevC.01 105 C1[X(C10H20NO4PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0643,2.553,-.3646;-1.7995,.7476,-.2831;-1.0503,-.3588,-1.2565;3.0921,-.484,.8898;-1.6542,-.0556,1.1089;3.2243,-1.2569,-1.2319;-3.3845,.6241,-.6947;4.5296,-.705,1.1032;-4.111,-.6638,-.7316;.2803,-.724,-1.3256;4.6988,-.8796,2.6005;5.3048,.4756,.5401;-5.6087,-.4302,-.6045;1.1361,-.454,-.3217;2.5613,-.7849,-.3173;.5323,-1.4194,-2.6167;-2.2645,.455,2.3244;4.8006,-1.624,.5812;-3.7504,-1.2739,.0978;-3.8841,-1.1979,-1.6598;-3.7102,1.3178,-1.3583;5.7506,-1.0696,2.8279;4.1086,-1.7245,2.9627;4.3879,.0236,3.1327;5.1255,.5896,-.5305;6.3751,.317,.6959;5.0133,1.3985,1.0493;-5.8501,.0533,.3456;-5.9746,.2024,-1.4188;-6.1385,-1.3851,-.653;.7776,.0347,.5723;-.2527,-2.1624,-2.7806;1.5063,-1.8973,-2.6363;.4712,-.6911,-3.4323;-3.3504,.4763,2.2199;-1.9773,-.2382,3.112;-1.8832,1.453,2.5487; Optimization Propetamphos CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 2 3 5 7 10 8 15 17 15 9 21 11 12 18 13 19 20 14 16 22 23 24 25 26 27 28 29 30 15 31 32 33 34 35 36 37 1.951 1.6532 1.6137 1.6422 1.3815 1.47 1.3525 1.4527 1.2243 1.4791 1.0138 1.5169 1.5204 1.0911 1.5211 1.091 1.0947 1.3466 1.4879 1.0928 1.0924 1.0935 1.0915 1.0931 1.0936 1.093 1.0942 1.0932 1.4631 1.0801 1.0932 1.0852 1.0952 1.0912 1.0878 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 1 3 3 5 2 8 2 2 2 9 4 4 4 11 11 12 7 7 7 13 13 19 3 3 14 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 10 10 15 4 4 6 10 10 10 32 32 33 5 5 5 35 35 36 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 7 5 7 7 10 15 17 9 21 21 11 12 18 12 18 18 13 19 20 19 20 20 14 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 6 14 14 32 33 34 33 34 34 35 36 37 36 37 37 115.0806 117.5603 115.0152 97.7009 103.8578 105.406 130.0081 118.6814 120.5956 123.0805 115.0044 114.9373 105.6444 109.1527 107.4563 113.4588 110.3396 110.5021 110.3525 107.7919 110.1311 110.3509 110.4832 107.6563 121.4536 109.2749 129.2702 109.4382 110.8578 110.7079 108.4513 108.4213 108.8999 111.138 109.4976 110.3001 108.4072 108.9506 108.4851 110.9802 110.8442 109.8365 108.5001 108.5449 108.0518 125.1684 119.7923 115.0356 122.68 109.5515 127.768 109.036 111.9377 109.0259 110.0229 107.4706 109.2383 110.171 105.7164 110.2747 110.148 110.4536 109.9769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1 5 7 1 3 7 1 1 3 3 5 5 2 2 15 15 15 8 8 2 2 2 2 2 2 21 21 21 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 7 7 7 19 19 19 20 20 20 3 3 16 16 3 3 3 14 14 14 10 10 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 3 3 3 5 5 5 7 7 7 7 7 7 10 10 8 8 8 15 15 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 10 10 10 17 17 17 9 21 9 21 9 21 14 16 11 12 18 6 14 35 36 37 13 19 20 13 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 32 33 34 32 33 34 4 6 4 6 55.4994 -69.8656 -177.8929 61.214 -175.2078 -68.4718 178.2255 29.0158 51.5767 -97.633 -50.6125 160.1778 18.2328 -162.1523 -155.6507 82.0128 -37.847 1.3797 -178.3923 63.7478 -177.2676 -58.4318 157.9143 37.3437 -79.8437 -52.8574 -173.428 69.3846 178.8407 59.2613 -61.7099 -61.6258 178.7948 57.8236 62.9889 -56.5905 -177.5617 -60.2605 -179.9987 60.6874 -177.7708 62.4911 -56.8229 57.7023 -62.0358 178.6502 -61.1071 59.5327 178.8632 57.9184 178.5582 -62.1113 176.8582 -62.5019 56.8285 -179.0522 1.6854 1.4173 -177.845 -46.6955 -168.6633 70.3639 132.8801 10.9124 -110.0604 -174.4079 5.835 4.8856 -174.8716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00082 0.00133 0.00235 0.00237 0.00288 0.00297 0.00305 0.00317 0.00406 0.00501 0.00663 0.01446 0.01907 0.02011 0.02699 0.02995 0.03719 0.04317 0.04353 0.04367 0.04403 0.04433 0.04453 0.04549 0.04956 0.05265 0.05529 0.05762 0.06830 0.07360 0.07390 0.08109 0.08301 0.08316 0.09633 0.10681 0.11562 0.12128 0.12158 0.12237 0.12321 0.12364 0.12414 0.12424 0.12540 0.13541 0.13619 0.13637 0.13772 0.14379 0.14559 0.14607 0.14777 0.15307 0.16171 0.16605 0.16829 0.17782 0.18612 0.18696 0.19115 0.19241 0.19927 0.22142 0.23055 0.24734 0.25903 0.26834 0.27659 0.28255 0.29240 0.29288 0.30668 0.31306 0.31620 0.32643 0.33014 0.33191 0.33254 0.33330 0.33461 0.33490 0.33583 0.33714 0.33760 0.34102 0.34144 0.34145 0.34251 0.34323 0.34696 0.34890 0.35159 0.35993 0.36193 0.36241 0.37063 0.37764 0.40026 0.45069 0.45418 0.50194 0.60937 0.75799 Angle between quadratic step and forces= 77.11 degrees. 1 2 3 0.00107126 0.00000126 0.00000000 0.00000119 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.68689 3.12402 3.04942 3.10332 2.61066 2.77789 2.55583 2.74527 2.31364 2.79517 1.91579 2.86655 2.87321 2.06186 2.87448 2.06174 2.06859 2.54473 2.81172 2.06503 2.06435 2.06649 2.06261 2.06568 2.06657 2.06552 2.06767 2.06576 2.76480 2.04101 2.06586 2.05064 2.06958 2.06208 2.05573 2.06290 2.00853 2.05181 2.00739 1.70520 1.81266 1.83968 2.26907 2.07138 2.10479 2.14816 2.00720 2.00603 1.84384 1.90507 1.87547 1.98023 1.92579 1.92863 1.92601 1.88132 1.92215 1.92599 1.92830 1.87896 2.11977 1.90721 2.25619 1.91006 1.93483 1.93222 1.89283 1.89231 1.90066 1.93972 1.91109 1.92510 1.89206 1.90155 1.89342 1.93697 1.93460 1.91701 1.89368 1.89447 1.88586 2.18460 2.09077 2.00775 2.14117 1.91203 2.22997 1.90304 1.95368 1.90286 1.92026 1.87572 1.90657 1.92285 1.84510 1.92466 1.92244 1.92778 1.91946 0.96865 -1.21938 -3.10482 1.06839 -3.05795 -1.19506 3.11062 0.50642 0.90018 -1.70402 -0.88336 2.79563 0.31822 -2.83009 -2.71662 1.43139 -0.66055 0.02408 -3.11353 1.11261 -3.09390 -1.01983 2.75612 0.65177 -1.39354 -0.92254 -3.02689 1.21099 3.12136 1.03430 -1.07704 -1.07557 3.12056 1.00921 1.09936 -0.98769 -3.09904 -1.05174 -3.14157 1.05919 -3.10269 1.09068 -0.99175 1.00710 -1.08273 3.11803 -1.06652 1.03904 3.12175 1.01087 3.11643 -1.08405 3.08676 -1.09086 0.99184 -3.12505 0.02942 0.02474 -3.10398 -0.81499 -2.94373 1.22808 2.31920 0.19046 -1.92092 -3.04399 0.10184 0.08527 -3.05208 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00042 -0.00034 -0.00004 -0.00003 -0.00005 -0.00002 0.00006 0.00090 0.00089 0.00091 0.00021 0.00021 0.00021 0.00054 0.00053 0.00054 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00004 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00019 0.00024 0.00009 0.00014 0.00304 0.00298 0.00318 0.00313 0.00307 0.00327 0.00096 0.00104 0.00091 0.00099 3.68688 3.12405 3.04943 3.10330 2.61061 2.77789 2.55584 2.74530 2.31365 2.79513 1.91579 2.86655 2.87321 2.06186 2.87449 2.06175 2.06860 2.54475 2.81176 2.06503 2.06436 2.06649 2.06261 2.06568 2.06657 2.06552 2.06767 2.06576 2.76476 2.04101 2.06582 2.05066 2.06960 2.06207 2.05573 2.06291 2.00852 2.05181 2.00740 1.70518 1.81265 1.83972 2.26906 2.07139 2.10475 2.14821 2.00724 2.00610 1.84383 1.90510 1.87547 1.98022 1.92578 1.92863 1.92601 1.88133 1.92217 1.92599 1.92829 1.87894 2.11979 1.90729 2.25608 1.91006 1.93483 1.93221 1.89284 1.89231 1.90066 1.93973 1.91110 1.92509 1.89206 1.90154 1.89342 1.93697 1.93460 1.91701 1.89369 1.89447 1.88586 2.18450 2.09081 2.00781 2.14119 1.91208 2.22991 1.90307 1.95364 1.90293 1.92031 1.87578 1.90639 1.92280 1.84510 1.92469 1.92246 1.92778 1.91945 0.96885 -1.21916 -3.10462 1.06906 -3.05731 -1.19442 3.11066 0.50613 0.90025 -1.70429 -0.88328 2.79537 0.31780 -2.83043 -2.71666 1.43136 -0.66061 0.02406 -3.11348 1.11351 -3.09301 -1.01892 2.75633 0.65198 -1.39332 -0.92200 -3.02636 1.21153 3.12137 1.03431 -1.07703 -1.07555 3.12058 1.00924 1.09938 -0.98767 -3.09901 -1.05180 3.14155 1.05913 -3.10274 1.09061 -0.99181 1.00706 -1.08278 3.11799 -1.06652 1.03904 3.12175 1.01087 3.11644 -1.08404 3.08674 -1.09088 0.99183 -3.12486 0.02966 0.02483 -3.10384 -0.81195 -2.94075 1.23126 2.32233 0.19352 -1.91765 -3.04303 0.10288 0.08618 -3.05109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.006265 0.001071 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.755665e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 527 A 510 A 510 800 527 75 75 1580.4620708678 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0371739402 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.951017 0.000000 3.045293 1.653161 0.000000 5.298304 5.178836 4.667048 0.000000 3.053489 1.613686 2.460055 4.770636 0.000000 5.801645 5.491556 4.367998 2.261939 5.542815 0.000000 3.035285 1.642206 2.594274 6.759038 2.590137 6.892259 0.000000 6.637795 6.640022 6.068225 1.469996 6.217845 2.731524 8.223880 0.000000 4.445774 2.745237 3.120348 7.385520 3.129455 7.376250 1.479139 8.833396 0.000000 3.670115 2.752824 1.381501 3.587741 3.180584 2.993351 3.955508 4.894546 4.431685 0.000000 7.333973 7.293202 6.942570 2.380031 6.577555 4.123570 8.857687 1.516912 9.421356 5.912857 0.000000 6.760095 7.157015 6.656651 2.437044 7.002386 3.235751 8.777849 1.520436 9.569377 5.492350 2.539494 0.000000 5.441371 4.000042 4.605357 8.828311 4.325955 8.893767 2.463060 10.284791 1.521112 5.940225 10.803581 11.010657 0.000000 3.726298 3.172285 2.379791 2.300913 3.160915 2.415309 4.662358 3.689035 5.267323 1.346614 4.627371 4.357118 6.750794 0.000000 4.928290 4.622372 3.755946 1.352487 4.509591 1.224325 6.122097 2.428681 6.686250 2.494698 3.618184 3.138595 8.182712 1.463067 0.000000 4.837364 3.946980 2.340823 4.441020 4.529988 3.031673 4.817779 5.506963 5.067972 1.487899 6.698505 6.027712 6.537500 2.561975 3.131566 0.000000 3.615587 2.664723 3.867702 5.624277 1.452732 6.760515 3.224553 6.999745 3.741764 4.603079 7.095353 7.776725 4.532721 4.403622 5.639463 5.979055 0.000000 7.262072 7.066296 6.261807 2.076927 6.663523 2.430371 8.583530 1.091087 9.058785 4.987883 2.154543 2.159687 10.544350 3.951211 2.554546 5.337276 7.568056 0.000000 4.698308 2.835073 3.156294 6.933279 2.626898 7.100340 2.089117 8.360190 1.091027 4.309849 8.820816 9.233227 2.158337 4.972554 6.344175 5.072551 3.186653 8.571733 0.000000 4.868018 3.166345 2.982818 7.461707 3.734064 7.121517 2.121471 8.869489 1.094653 4.204538 9.587346 9.595616 2.162726 5.248499 6.596658 4.524251 4.607520 8.979249 1.764392 0.000000 3.084508 2.265401 3.145880 7.387285 3.492952 7.398166 1.013793 8.834361 2.116629 4.482640 9.550511 9.251163 2.688494 5.263186 6.696039 5.203298 4.049321 9.211372 2.973062 2.539618 0.000000 8.352115 8.365700 7.964899 3.341714 7.669045 4.785349 9.936158 2.144398 10.492198 6.877201 1.092765 2.796534 11.883731 5.620685 4.488327 7.549628 8.174285 2.501543 9.887529 10.629363 10.617513 0.000000 7.491758 7.180004 6.802993 2.620902 6.279477 4.312225 8.662495 2.162034 9.073867 5.834959 1.092409 3.484282 10.431937 4.608331 3.746361 6.634181 6.765632 2.482007 8.376977 9.248136 9.437211 1.772888 0.000000 6.953735 7.104613 6.998912 2.639621 6.372486 4.695075 8.684411 2.161012 9.361440 6.108038 1.093540 2.786855 10.681913 4.768078 3.986549 7.071308 6.715111 3.065184 8.782082 9.637724 9.350043 1.773471 1.778505 0.000000 6.495798 6.931231 6.290218 2.702693 7.004883 2.741558 8.511657 2.167941 9.323340 5.082725 3.484794 1.091485 10.782777 4.128886 2.917171 5.430106 7.923365 2.498298 9.091133 9.254363 8.904248 3.797743 4.311787 3.779344 0.000000 7.840133 8.244244 7.707420 3.384847 8.048519 4.015093 9.862916 2.148501 10.628154 6.505139 2.805249 1.093110 12.077232 5.392238 4.097027 6.937328 8.792736 2.501962 10.267096 10.634595 10.340913 2.618862 3.800409 3.158026 1.771926 0.000000 6.345759 6.972311 6.720970 2.694479 6.824461 3.931327 8.611849 2.159017 9.522472 5.704961 2.773955 1.093579 10.904366 4.510362 3.556240 6.438875 7.448580 3.065887 9.211333 9.656272 9.050020 3.130294 3.772615 2.573307 1.778348 1.774494 0.000000 5.445763 4.157431 5.076854 8.974790 4.266103 9.303205 2.736223 10.434884 2.167732 6.401430 10.827405 11.164534 1.093024 7.036306 8.478963 7.188757 4.115022 10.784462 2.496343 3.074475 3.013502 11.916281 10.449148 10.610546 11.023521 12.232981 10.968899 0.000000 5.545083 4.361016 4.958847 9.381122 5.012152 9.315819 2.722281 10.840780 2.166890 6.323789 11.456278 11.451497 1.094161 7.224759 8.663108 6.812079 5.276395 11.110341 3.070312 2.527647 2.524924 12.535254 11.161593 11.319395 11.142323 12.529938 11.325008 1.775065 0.000000 6.429601 4.848962 5.225675 9.401925 4.998117 9.381585 3.409298 10.833100 2.153432 6.487706 11.326414 11.654836 1.093153 7.341486 8.726945 6.953882 5.221061 11.011069 2.505867 2.476122 3.701340 12.392219 10.871601 11.274792 11.436463 12.700652 11.619335 1.774745 1.770156 0.000000 3.257655 2.807442 2.615455 2.393018 2.491967 3.302984 4.390447 3.860880 5.107534 2.103607 4.508300 4.548707 6.510442 1.080054 2.155109 3.513421 3.535624 4.351459 4.737115 5.313492 5.051210 5.571133 4.461378 4.426003 4.519756 5.605920 4.475302 6.631585 7.041679 7.165907 0.000000 5.360060 4.135030 2.492425 5.241760 4.640213 3.912523 4.682312 6.330752 4.618535 2.114236 7.424198 6.990837 6.035154 3.300594 3.985467 1.093204 6.079405 6.093176 4.616141 3.920925 5.107767 8.287885 7.224801 7.828208 6.446820 7.884203 7.421478 6.783329 6.339335 6.306654 4.138931 0.000000 5.619043 4.843747 3.287436 4.116509 5.235257 2.309586 5.835029 4.954435 6.058346 2.144250 6.217089 5.490854 7.543471 2.752822 2.780043 1.085150 6.660397 4.612966 5.957921 5.522589 6.259588 6.968317 6.176632 6.728722 4.870153 6.301771 6.061797 8.173927 7.864793 7.914472 3.815639 1.784659 0.000000 4.721465 4.140467 2.675720 5.058914 5.054115 3.569561 4.908220 6.086240 5.318905 2.115577 7.369074 6.364402 6.710401 3.189771 3.752458 1.095173 6.475866 5.976817 5.533810 4.729344 5.081444 8.197958 7.429331 7.677970 5.632397 7.274251 6.714329 7.401679 6.811789 7.203747 4.081408 1.764474 1.777674 0.000000 4.027281 2.957053 4.251303 6.648137 2.096282 7.625396 2.918542 8.045988 3.254237 5.214769 8.171483 8.816731 3.728076 5.239705 6.555650 6.485506 1.091203 8.575284 2.779666 4.259130 3.693446 9.251385 7.812339 7.805079 8.911739 9.845475 8.495446 3.152782 4.494613 4.414995 4.466603 6.447041 7.266728 6.922097 0.000000 4.550950 3.539799 4.467381 5.540506 2.037155 6.853020 4.149040 6.825900 4.416719 5.002503 6.726265 7.755809 5.199606 4.640035 5.714660 6.364793 1.087847 7.366437 3.647146 5.227539 5.040648 7.777641 6.266526 6.370552 8.025107 8.712484 7.470034 4.768254 6.058109 5.727705 3.756839 6.434246 6.923237 7.002002 1.786587 0.000000 3.219907 2.919522 4.296007 5.590834 2.097898 6.908191 3.668847 6.918847 4.494965 4.942698 6.983262 7.527052 5.231464 4.581684 5.742406 6.384825 1.091639 7.616521 4.114530 5.361201 4.315227 8.044628 6.794830 6.458331 7.703777 8.539423 7.057780 4.748554 5.834787 6.034401 3.605221 6.643134 7.042577 6.775885 1.793022 1.785079 0.000000 C10H20NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3938,-.9466,2.2231;-1.9148,-.271,.4685;-1.192,1.1467,.0206;3.1942,-.3995,-.3698;-1.4962,-1.1443,-.8223;3.1171,1.8476,-.1229;-3.5189,.0315,.289;4.6627,-.383,-.4343;-4.1024,.5831,-.9532;.1479,1.4715,-.0672;5.0522,-1.6283,-1.2079;5.2237,-.3477,.9784;-5.585,.2524,-1.0334;1.0992,.5202,-.1261;2.5386,.7713,-.2003;.2939,2.9521,-.0904;-1.9857,-2.5022,-.9866;4.956,.5124,-.9844;-3.5691,.1419,-1.7966;-3.9488,1.6661,-.993;-4.0041,.2901,1.1408;6.1394,-1.6672,-1.3109;4.6103,-1.6198,-2.2068;4.7225,-2.5289,-.6823;4.8888,.5431,1.5128;6.3159,-.3353,.937;4.9078,-1.235,1.5343;-5.7445,-.8288,-1.0502;-6.1238,.6697,-.1774;-6.0118,.681,-1.944;.8161,-.5221,-.1324;-.4225,3.3699,-.8026;1.3014,3.256,-.3552;.0449,3.3509,.8988;-3.0718,-2.5005,-1.0919;-1.5216,-2.8746,-1.8973;-1.6857,-3.1179,-.1366; 0.6836909 0.1696637 0.1596365 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= 510 RedAO= T EigKep= 2.34D-06 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 520 520 520 520 520 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1488.69771085182 -1488.69771085 1 1.484465256168e+03 -6.670540142677e+03 2.116938080301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324055094 LenY= 11323776838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11482 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8563380493. 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= 130305 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 1.78D+02 7.12D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.75D+01 1.48D+00. 111 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.74D-01 5.44D-02. 111 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 1.39D-03 3.14D-03. 111 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 4.70D-06 1.60D-04. 90 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 7.93D-09 5.60D-06. 29 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.04D-11 2.78D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.38D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 677 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.117 -15.648 259.348 4.682 -4.785 238.040 285.758 -17.466 262.342 6.382 -9.522 248.351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17446.200S 2024-09-24T05:23:43.000 -88.81329 -77.20081 -19.18015 -19.16711 -19.16360 -19.11607 -14.33124 -10.31335 -10.27363 -10.23040 -10.22373 -10.20541 -10.18003 -10.16942 -10.15790 -10.15696 -10.15622 -7.90128 -6.68208 -5.86582 -5.85791 -5.85772 -4.84489 -4.84385 -4.84187 -1.10716 -1.10075 -1.05546 -1.02220 -0.92444 -0.82018 -0.79587 -0.76798 -0.73566 -0.72225 -0.70618 -0.69162 -0.65798 -0.62811 -0.62301 -0.56957 -0.55791 -0.53442 -0.52173 -0.50962 -0.48861 -0.48182 -0.47390 -0.46791 -0.45875 -0.45666 -0.44970 -0.44471 -0.42935 -0.42010 -0.41342 -0.39721 -0.39309 -0.39188 -0.38644 -0.37742 -0.37630 -0.37298 -0.36444 -0.35916 -0.35432 -0.35163 -0.33716 -0.32450 -0.31038 -0.29206 -0.28783 -0.26735 -0.25236 -0.25001 -0.05215 -0.00207 0.01314 0.01547 0.01626 0.02425 0.02861 0.03014 0.03312 0.03503 0.04102 0.04565 0.04892 0.05331 0.05579 0.05955 0.06358 0.06538 0.06911 0.07267 0.07321 0.07561 0.08040 0.08080 0.08462 0.08798 0.09205 0.09483 0.10212 0.10239 0.10907 0.11186 0.11254 0.11576 0.11823 0.12096 0.12269 0.12686 0.13104 0.14183 0.14500 0.14791 0.15245 0.15583 0.15987 0.16094 0.16205 0.16812 0.17261 0.17687 0.18111 0.18348 0.18514 0.18757 0.19807 0.20082 0.20349 0.20581 0.20925 0.21312 0.21959 0.22236 0.22644 0.22842 0.22936 0.23320 0.23524 0.24104 0.24201 0.24626 0.24995 0.25324 0.25900 0.26231 0.26506 0.26822 0.26892 0.27374 0.27919 0.28394 0.28923 0.29242 0.29509 0.30173 0.30226 0.31056 0.32106 0.32297 0.32781 0.33401 0.33869 0.34119 0.34428 0.34890 0.35715 0.36044 0.36906 0.37302 0.37970 0.38075 0.38688 0.38936 0.39254 0.39707 0.40220 0.41387 0.41679 0.42077 0.43369 0.44578 0.46065 0.46498 0.46932 0.47270 0.48468 0.49302 0.50127 0.50288 0.50679 0.51488 0.52369 0.52997 0.54530 0.54876 0.54945 0.55514 0.56480 0.56818 0.57673 0.58723 0.59261 0.60761 0.61301 0.62313 0.63015 0.63400 0.63878 0.64551 0.65159 0.66060 0.66409 0.66791 0.67382 0.67935 0.68598 0.69257 0.69509 0.69932 0.70716 0.71351 0.71840 0.72429 0.72582 0.73263 0.73858 0.74600 0.74936 0.76223 0.77554 0.77958 0.78393 0.80197 0.81905 0.82140 0.83748 0.85445 0.86356 0.86913 0.87330 0.88314 0.89533 0.90062 0.91600 0.92167 0.93860 0.94737 0.95937 0.96989 0.97352 0.99155 1.00523 1.01827 1.03015 1.03483 1.04125 1.05774 1.07613 1.08467 1.08944 1.10166 1.11638 1.12783 1.14060 1.15383 1.15595 1.17039 1.19304 1.20914 1.22208 1.22512 1.23945 1.25302 1.27795 1.28219 1.28703 1.29966 1.31285 1.31586 1.34354 1.34918 1.36918 1.37303 1.38500 1.40089 1.41920 1.43678 1.45431 1.45817 1.46463 1.47170 1.47304 1.48470 1.49609 1.52472 1.53285 1.54494 1.55050 1.55542 1.55823 1.56675 1.56999 1.57449 1.57883 1.57958 1.58388 1.58857 1.59922 1.60962 1.61551 1.62148 1.62978 1.64469 1.65296 1.65934 1.66535 1.67443 1.68470 1.69381 1.70024 1.71862 1.72503 1.73924 1.74540 1.75693 1.77502 1.78000 1.78598 1.79357 1.80460 1.80842 1.82310 1.82707 1.83338 1.85402 1.85600 1.87445 1.88410 1.90036 1.90694 1.91950 1.93391 1.95686 1.96512 1.97059 1.98605 2.00868 2.02835 2.03447 2.04066 2.05313 2.06284 2.06993 2.09965 2.10749 2.13154 2.14571 2.15323 2.16631 2.17336 2.18337 2.20722 2.25223 2.26701 2.29163 2.30632 2.31645 2.33516 2.36954 2.38783 2.39016 2.41817 2.43816 2.44468 2.45907 2.47208 2.48377 2.49387 2.49730 2.50764 2.50992 2.51559 2.52312 2.52665 2.53142 2.53520 2.53704 2.56267 2.57308 2.57748 2.58944 2.59287 2.59631 2.61273 2.62827 2.63679 2.63916 2.64920 2.65465 2.65926 2.66378 2.68447 2.69972 2.70868 2.71633 2.74638 2.76188 2.78393 2.79142 2.80174 2.80833 2.82427 2.83733 2.85807 2.87104 2.89085 2.90812 2.91754 2.93267 2.95911 2.95988 2.96948 2.98823 3.00969 3.02376 3.02715 3.07037 3.08761 3.10027 3.11338 3.13545 3.13818 3.14466 3.18063 3.22413 3.22627 3.30756 3.32884 3.35626 3.37019 3.41472 3.44380 3.52527 3.60471 3.65729 3.66971 3.78498 3.78988 3.80344 3.81015 3.81302 3.81531 3.81643 3.83348 3.84426 3.85703 3.87436 3.96519 3.99843 4.01414 4.07116 4.12334 4.17301 4.18777 4.22351 4.32001 4.38351 4.42144 4.78737 5.03825 5.04719 5.06404 5.07209 5.12357 5.20203 5.24855 5.36255 5.47687 5.57493 5.71401 5.87824 7.19818 7.98041 13.96242 14.03354 14.05610 17.36528 17.39179 17.50700 23.70699 23.81843 23.85951 23.86523 23.92024 23.97188 23.97782 23.98014 23.98402 24.18892 35.52958 49.89367 49.90272 49.92474 50.02119 163.31897 189.17896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.226226 0.039527 -0.025961 -0.020913 -0.212447 -0.392671 -0.345444 -0.118710 -0.213072 -0.710305 -0.562909 -0.307911 -0.542815 1.705725 -0.707888 -0.758309 -0.298519 0.186282 0.179704 0.179822 0.352435 0.169327 0.161207 0.163087 0.162375 0.164003 0.162617 0.152555 0.154504 0.163230 0.201647 0.182774 0.187423 0.194278 0.193522 0.188771 0.199284 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P O O O O N C C C C C C C C C C -0.226226 0.039527 -0.025961 -0.020913 -0.212447 -0.392671 0.006991 0.067571 0.146454 -0.710305 -0.069288 0.181084 -0.072526 1.907372 -0.707888 -0.193835 0.283058 -0.00000 -1.94844853e+00 -5.12054027e-01 -1.71268014e+00 3.00116850e+02 -1.56483095e+01 2.59347849e+02 4.68205341e+00 -4.78487556e+00 2.38039646e+02 -8.8452 -1.8283 -0.0022 -0.0015 -0.0015 6.7982 16.6254 24.8666 30.4420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2990 24.5927 30.2807 44.0582 49.7775 57.3239 66.1621 78.1669 85.2538 100.5381 106.7821 129.3577 136.5908 189.3564 194.8427 221.5488 223.9725 249.2288 271.8186 279.0001 282.2307 292.8020 309.3011 336.5932 379.7019 402.9387 418.2756 425.4051 461.4941 473.6752 496.2566 520.6209 543.0407 626.2074 717.5505 755.3160 765.3040 781.0168 810.6490 824.9963 860.2421 864.9554 895.8051 912.8961 947.5675 959.0553 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Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H20NO4PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 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oldchk=opt-b3lyp-pople.chk #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 Propetamphos CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 527 A 510 A 510 800 527 75 75 1580.4620708678 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0371739402 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.951017 0.000000 3.045293 1.653161 0.000000 5.298304 5.178836 4.667048 0.000000 3.053489 1.613686 2.460055 4.770636 0.000000 5.801645 5.491556 4.367998 2.261939 5.542815 0.000000 3.035285 1.642206 2.594274 6.759038 2.590137 6.892259 0.000000 6.637795 6.640022 6.068225 1.469996 6.217845 2.731524 8.223880 0.000000 4.445774 2.745237 3.120348 7.385520 3.129455 7.376250 1.479139 8.833396 0.000000 3.670115 2.752824 1.381501 3.587741 3.180584 2.993351 3.955508 4.894546 4.431685 0.000000 7.333973 7.293202 6.942570 2.380031 6.577555 4.123570 8.857687 1.516912 9.421356 5.912857 0.000000 6.760095 7.157015 6.656651 2.437044 7.002386 3.235751 8.777849 1.520436 9.569377 5.492350 2.539494 0.000000 5.441371 4.000042 4.605357 8.828311 4.325955 8.893767 2.463060 10.284791 1.521112 5.940225 10.803581 11.010657 0.000000 3.726298 3.172285 2.379791 2.300913 3.160915 2.415309 4.662358 3.689035 5.267323 1.346614 4.627371 4.357118 6.750794 0.000000 4.928290 4.622372 3.755946 1.352487 4.509591 1.224325 6.122097 2.428681 6.686250 2.494698 3.618184 3.138595 8.182712 1.463067 0.000000 4.837364 3.946980 2.340823 4.441020 4.529988 3.031673 4.817779 5.506963 5.067972 1.487899 6.698505 6.027712 6.537500 2.561975 3.131566 0.000000 3.615587 2.664723 3.867702 5.624277 1.452732 6.760515 3.224553 6.999745 3.741764 4.603079 7.095353 7.776725 4.532721 4.403622 5.639463 5.979055 0.000000 7.262072 7.066296 6.261807 2.076927 6.663523 2.430371 8.583530 1.091087 9.058785 4.987883 2.154543 2.159687 10.544350 3.951211 2.554546 5.337276 7.568056 0.000000 4.698308 2.835073 3.156294 6.933279 2.626898 7.100340 2.089117 8.360190 1.091027 4.309849 8.820816 9.233227 2.158337 4.972554 6.344175 5.072551 3.186653 8.571733 0.000000 4.868018 3.166345 2.982818 7.461707 3.734064 7.121517 2.121471 8.869489 1.094653 4.204538 9.587346 9.595616 2.162726 5.248499 6.596658 4.524251 4.607520 8.979249 1.764392 0.000000 3.084508 2.265401 3.145880 7.387285 3.492952 7.398166 1.013793 8.834361 2.116629 4.482640 9.550511 9.251163 2.688494 5.263186 6.696039 5.203298 4.049321 9.211372 2.973062 2.539618 0.000000 8.352115 8.365700 7.964899 3.341714 7.669045 4.785349 9.936158 2.144398 10.492198 6.877201 1.092765 2.796534 11.883731 5.620685 4.488327 7.549628 8.174285 2.501543 9.887529 10.629363 10.617513 0.000000 7.491758 7.180004 6.802993 2.620902 6.279477 4.312225 8.662495 2.162034 9.073867 5.834959 1.092409 3.484282 10.431937 4.608331 3.746361 6.634181 6.765632 2.482007 8.376977 9.248136 9.437211 1.772888 0.000000 6.953735 7.104613 6.998912 2.639621 6.372486 4.695075 8.684411 2.161012 9.361440 6.108038 1.093540 2.786855 10.681913 4.768078 3.986549 7.071308 6.715111 3.065184 8.782082 9.637724 9.350043 1.773471 1.778505 0.000000 6.495798 6.931231 6.290218 2.702693 7.004883 2.741558 8.511657 2.167941 9.323340 5.082725 3.484794 1.091485 10.782777 4.128886 2.917171 5.430106 7.923365 2.498298 9.091133 9.254363 8.904248 3.797743 4.311787 3.779344 0.000000 7.840133 8.244244 7.707420 3.384847 8.048519 4.015093 9.862916 2.148501 10.628154 6.505139 2.805249 1.093110 12.077232 5.392238 4.097027 6.937328 8.792736 2.501962 10.267096 10.634595 10.340913 2.618862 3.800409 3.158026 1.771926 0.000000 6.345759 6.972311 6.720970 2.694479 6.824461 3.931327 8.611849 2.159017 9.522472 5.704961 2.773955 1.093579 10.904366 4.510362 3.556240 6.438875 7.448580 3.065887 9.211333 9.656272 9.050020 3.130294 3.772615 2.573307 1.778348 1.774494 0.000000 5.445763 4.157431 5.076854 8.974790 4.266103 9.303205 2.736223 10.434884 2.167732 6.401430 10.827405 11.164534 1.093024 7.036306 8.478963 7.188757 4.115022 10.784462 2.496343 3.074475 3.013502 11.916281 10.449148 10.610546 11.023521 12.232981 10.968899 0.000000 5.545083 4.361016 4.958847 9.381122 5.012152 9.315819 2.722281 10.840780 2.166890 6.323789 11.456278 11.451497 1.094161 7.224759 8.663108 6.812079 5.276395 11.110341 3.070312 2.527647 2.524924 12.535254 11.161593 11.319395 11.142323 12.529938 11.325008 1.775065 0.000000 6.429601 4.848962 5.225675 9.401925 4.998117 9.381585 3.409298 10.833100 2.153432 6.487706 11.326414 11.654836 1.093153 7.341486 8.726945 6.953882 5.221061 11.011069 2.505867 2.476122 3.701340 12.392219 10.871601 11.274792 11.436463 12.700652 11.619335 1.774745 1.770156 0.000000 3.257655 2.807442 2.615455 2.393018 2.491967 3.302984 4.390447 3.860880 5.107534 2.103607 4.508300 4.548707 6.510442 1.080054 2.155109 3.513421 3.535624 4.351459 4.737115 5.313492 5.051210 5.571133 4.461378 4.426003 4.519756 5.605920 4.475302 6.631585 7.041679 7.165907 0.000000 5.360060 4.135030 2.492425 5.241760 4.640213 3.912523 4.682312 6.330752 4.618535 2.114236 7.424198 6.990837 6.035154 3.300594 3.985467 1.093204 6.079405 6.093176 4.616141 3.920925 5.107767 8.287885 7.224801 7.828208 6.446820 7.884203 7.421478 6.783329 6.339335 6.306654 4.138931 0.000000 5.619043 4.843747 3.287436 4.116509 5.235257 2.309586 5.835029 4.954435 6.058346 2.144250 6.217089 5.490854 7.543471 2.752822 2.780043 1.085150 6.660397 4.612966 5.957921 5.522589 6.259588 6.968317 6.176632 6.728722 4.870153 6.301771 6.061797 8.173927 7.864793 7.914472 3.815639 1.784659 0.000000 4.721465 4.140467 2.675720 5.058914 5.054115 3.569561 4.908220 6.086240 5.318905 2.115577 7.369074 6.364402 6.710401 3.189771 3.752458 1.095173 6.475866 5.976817 5.533810 4.729344 5.081444 8.197958 7.429331 7.677970 5.632397 7.274251 6.714329 7.401679 6.811789 7.203747 4.081408 1.764474 1.777674 0.000000 4.027281 2.957053 4.251303 6.648137 2.096282 7.625396 2.918542 8.045988 3.254237 5.214769 8.171483 8.816731 3.728076 5.239705 6.555650 6.485506 1.091203 8.575284 2.779666 4.259130 3.693446 9.251385 7.812339 7.805079 8.911739 9.845475 8.495446 3.152782 4.494613 4.414995 4.466603 6.447041 7.266728 6.922097 0.000000 4.550950 3.539799 4.467381 5.540506 2.037155 6.853020 4.149040 6.825900 4.416719 5.002503 6.726265 7.755809 5.199606 4.640035 5.714660 6.364793 1.087847 7.366437 3.647146 5.227539 5.040648 7.777641 6.266526 6.370552 8.025107 8.712484 7.470034 4.768254 6.058109 5.727705 3.756839 6.434246 6.923237 7.002002 1.786587 0.000000 3.219907 2.919522 4.296007 5.590834 2.097898 6.908191 3.668847 6.918847 4.494965 4.942698 6.983262 7.527052 5.231464 4.581684 5.742406 6.384825 1.091639 7.616521 4.114530 5.361201 4.315227 8.044628 6.794830 6.458331 7.703777 8.539423 7.057780 4.748554 5.834787 6.034401 3.605221 6.643134 7.042577 6.775885 1.793022 1.785079 0.000000 C10H20NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3938,-.9466,2.2231;-1.9148,-.271,.4685;-1.192,1.1467,.0206;3.1942,-.3995,-.3698;-1.4962,-1.1443,-.8223;3.1171,1.8476,-.1229;-3.5189,.0315,.289;4.6627,-.383,-.4343;-4.1024,.5831,-.9532;.1479,1.4715,-.0672;5.0522,-1.6283,-1.2079;5.2237,-.3477,.9784;-5.585,.2524,-1.0334;1.0992,.5202,-.1261;2.5386,.7713,-.2003;.2939,2.9521,-.0904;-1.9857,-2.5022,-.9866;4.956,.5124,-.9844;-3.5691,.1419,-1.7966;-3.9488,1.6661,-.993;-4.0041,.2901,1.1408;6.1394,-1.6672,-1.3109;4.6103,-1.6198,-2.2068;4.7225,-2.5289,-.6823;4.8888,.5431,1.5128;6.3159,-.3353,.937;4.9078,-1.235,1.5343;-5.7445,-.8288,-1.0502;-6.1238,.6697,-.1774;-6.0118,.681,-1.944;.8161,-.5221,-.1324;-.4225,3.3699,-.8026;1.3014,3.256,-.3552;.0449,3.3509,.8988;-3.0718,-2.5005,-1.0919;-1.5216,-2.8746,-1.8973;-1.6857,-3.1179,-.1366; 0.6836909 0.1696637 0.1596365 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= 510 RedAO= T EigKep= 2.34D-06 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 520 520 520 520 520 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1488.69771085190 -1488.69771085 1 1.484465255840e+03 -6.670540142354e+03 2.116938080306e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324055094 LenY= 11323776838 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. PT213.600S 2024-09-24T05:24:11.000 -88.81329 -77.20081 -19.18015 -19.16711 -19.16360 -19.11607 -14.33124 -10.31335 -10.27363 -10.23040 -10.22373 -10.20541 -10.18003 -10.16942 -10.15790 -10.15696 -10.15622 -7.90128 -6.68208 -5.86582 -5.85791 -5.85772 -4.84489 -4.84385 -4.84187 -1.10716 -1.10075 -1.05546 -1.02220 -0.92444 -0.82018 -0.79587 -0.76798 -0.73566 -0.72225 -0.70618 -0.69162 -0.65798 -0.62811 -0.62301 -0.56957 -0.55791 -0.53442 -0.52173 -0.50962 -0.48861 -0.48182 -0.47390 -0.46791 -0.45875 -0.45666 -0.44970 -0.44471 -0.42935 -0.42010 -0.41342 -0.39721 -0.39309 -0.39188 -0.38644 -0.37742 -0.37630 -0.37298 -0.36444 -0.35916 -0.35432 -0.35163 -0.33716 -0.32450 -0.31038 -0.29206 -0.28783 -0.26735 -0.25236 -0.25001 -0.05215 -0.00207 0.01314 0.01547 0.01626 0.02425 0.02861 0.03014 0.03312 0.03503 0.04102 0.04565 0.04892 0.05331 0.05579 0.05955 0.06358 0.06538 0.06911 0.07267 0.07321 0.07561 0.08040 0.08080 0.08462 0.08798 0.09205 0.09483 0.10212 0.10239 0.10907 0.11186 0.11254 0.11576 0.11823 0.12096 0.12269 0.12686 0.13104 0.14183 0.14500 0.14791 0.15245 0.15583 0.15987 0.16094 0.16205 0.16812 0.17261 0.17687 0.18111 0.18348 0.18514 0.18757 0.19807 0.20082 0.20349 0.20581 0.20925 0.21312 0.21959 0.22236 0.22644 0.22842 0.22936 0.23320 0.23524 0.24104 0.24201 0.24626 0.24995 0.25324 0.25900 0.26231 0.26506 0.26822 0.26892 0.27374 0.27919 0.28394 0.28923 0.29242 0.29509 0.30173 0.30226 0.31056 0.32106 0.32297 0.32781 0.33401 0.33869 0.34119 0.34428 0.34890 0.35715 0.36044 0.36906 0.37302 0.37970 0.38075 0.38688 0.38936 0.39254 0.39707 0.40220 0.41387 0.41679 0.42077 0.43369 0.44578 0.46065 0.46498 0.46932 0.47270 0.48468 0.49302 0.50127 0.50288 0.50679 0.51488 0.52369 0.52997 0.54530 0.54876 0.54945 0.55514 0.56480 0.56818 0.57673 0.58723 0.59261 0.60761 0.61301 0.62313 0.63015 0.63400 0.63878 0.64551 0.65159 0.66060 0.66409 0.66791 0.67382 0.67935 0.68598 0.69257 0.69509 0.69932 0.70716 0.71351 0.71840 0.72429 0.72582 0.73263 0.73858 0.74600 0.74936 0.76223 0.77554 0.77958 0.78393 0.80197 0.81905 0.82140 0.83748 0.85445 0.86356 0.86913 0.87330 0.88314 0.89533 0.90062 0.91600 0.92167 0.93860 0.94737 0.95937 0.96989 0.97352 0.99155 1.00523 1.01827 1.03015 1.03483 1.04125 1.05774 1.07613 1.08467 1.08944 1.10166 1.11638 1.12783 1.14060 1.15383 1.15595 1.17039 1.19304 1.20914 1.22208 1.22512 1.23945 1.25302 1.27795 1.28219 1.28703 1.29966 1.31285 1.31586 1.34354 1.34918 1.36918 1.37303 1.38500 1.40089 1.41920 1.43678 1.45431 1.45817 1.46463 1.47170 1.47304 1.48470 1.49609 1.52472 1.53285 1.54494 1.55050 1.55542 1.55823 1.56675 1.56999 1.57449 1.57883 1.57958 1.58388 1.58857 1.59923 1.60962 1.61551 1.62148 1.62978 1.64469 1.65296 1.65934 1.66535 1.67443 1.68470 1.69381 1.70024 1.71862 1.72503 1.73924 1.74540 1.75693 1.77502 1.78000 1.78598 1.79357 1.80460 1.80842 1.82310 1.82707 1.83338 1.85402 1.85600 1.87445 1.88410 1.90036 1.90694 1.91950 1.93391 1.95686 1.96512 1.97059 1.98605 2.00868 2.02835 2.03447 2.04066 2.05313 2.06284 2.06993 2.09965 2.10749 2.13154 2.14571 2.15323 2.16631 2.17336 2.18337 2.20722 2.25223 2.26701 2.29163 2.30632 2.31645 2.33516 2.36954 2.38783 2.39016 2.41817 2.43816 2.44468 2.45907 2.47208 2.48377 2.49387 2.49730 2.50764 2.50992 2.51559 2.52312 2.52665 2.53142 2.53520 2.53704 2.56267 2.57308 2.57748 2.58944 2.59287 2.59631 2.61273 2.62827 2.63679 2.63916 2.64920 2.65465 2.65926 2.66378 2.68447 2.69972 2.70868 2.71633 2.74638 2.76188 2.78393 2.79142 2.80174 2.80833 2.82427 2.83733 2.85807 2.87104 2.89085 2.90812 2.91754 2.93267 2.95911 2.95988 2.96948 2.98823 3.00969 3.02376 3.02715 3.07037 3.08761 3.10027 3.11338 3.13545 3.13818 3.14466 3.18063 3.22413 3.22627 3.30756 3.32884 3.35626 3.37019 3.41472 3.44380 3.52527 3.60471 3.65729 3.66971 3.78498 3.78988 3.80344 3.81015 3.81302 3.81531 3.81643 3.83348 3.84426 3.85703 3.87436 3.96519 3.99843 4.01414 4.07116 4.12334 4.17301 4.18777 4.22351 4.32001 4.38351 4.42144 4.78737 5.03825 5.04719 5.06404 5.07209 5.12357 5.20203 5.24855 5.36255 5.47687 5.57493 5.71401 5.87824 7.19818 7.98041 13.96242 14.03354 14.05610 17.36528 17.39179 17.50700 23.70699 23.81843 23.85951 23.86523 23.92024 23.97188 23.97782 23.98014 23.98402 24.18892 35.52958 49.89367 49.90272 49.92474 50.02119 163.31897 189.17896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.226226 0.039527 -0.025960 -0.020913 -0.212447 -0.392671 -0.345444 -0.118710 -0.213072 -0.710305 -0.562909 -0.307911 -0.542815 1.705725 -0.707888 -0.758310 -0.298519 0.186282 0.179704 0.179822 0.352435 0.169327 0.161207 0.163087 0.162375 0.164003 0.162617 0.152555 0.154504 0.163230 0.201647 0.182774 0.187423 0.194278 0.193522 0.188771 0.199284 -0.00000 -4.9525 -1.3015 -4.3532 6.7209 -87.8675 -115.0539 -124.6573 -12.4394 5.9705 6.3939 21.3254 -5.8610 -15.4644 -12.4394 5.9705 6.3939 -21.2918 -12.1089 -34.2549 -33.9269 -33.0322 -29.3851 4.1438 6.6377 -17.1923 -11.1598 -6378.1144 -1323.4036 -926.6399 -259.5150 -11.6954 -8.9734 41.1029 40.8548 29.6808 -1524.0935 -1346.2870 -373.8011 37.0023 35.4696 -13.5168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Propetamphos CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1488.6977109 RMSD=4.317e-09 Dipole=-2.2244032,-1.0873282,0.9282628 Quadrupole=15.1737193,-15.2520211,0.0783018,4.8266343,8.6244246,0.0059612 PG=C01 [X(C10H20N1O4P1S1)] 0 -1.0642685168 2.5529628215 -0.364620308 0 -1.7995144167 0.7476270378 -0.2831063125 0 -1.050283429 -0.3587667331 -1.2564960911 0 3.0920890483 -0.4840185132 0.8897562157 0 -1.6542113606 -0.0555679544 1.1089236424 0 3.2243161288 -1.256878722 -1.2319343247 0 -3.384504996 0.6240959207 -0.6946700282 0 4.5296247946 -0.7049826709 1.1031896683 0 -4.1110111893 -0.6637991876 -0.7316405598 0 0.2802725481 -0.7239859313 -1.3256414149 0 4.6987716007 -0.8796228739 2.6004917077 0 5.3047916166 0.4756100016 0.5401243431 0 -5.6086876408 -0.4301984605 -0.6044510476 0 1.1361392882 -0.4539723754 -0.3216717057 0 2.5612888661 -0.7848714289 -0.3172894197 0 0.532271367 -1.4193606384 -2.6166848439 0 -2.2644532967 0.4550305056 2.3243764431 0 4.8005607902 -1.6239884127 0.5811808958 0 -3.7503709812 -1.2739276206 0.0978304611 0 -3.8840886286 -1.1978527897 -1.6598421027 0 -3.7102276295 1.3178028882 -1.3583348197 0 5.750578595 -1.0696459324 2.8279314706 0 4.1086014699 -1.7245442162 2.9626591324 0 4.3878557344 0.0236487473 3.1327142263 0 5.1254985888 0.5896332853 -0.5304789955 0 6.3750621107 0.3170419479 0.6959008415 0 5.0132831058 1.3984730797 1.0493019512 0 -5.8500586444 0.0533411954 0.345618208 0 -5.9746049523 0.2023740021 -1.4187886952 0 -6.1385119906 -1.3851382867 -0.653026604 0 0.7776233758 0.0346528772 0.5723234892 0 -0.2526734122 -2.1623815396 -2.7806268201 0 1.5062867636 -1.8973336911 -2.6363488502 0 0.4711566655 -0.6910839597 -3.4323327716 0 -3.3504379832 0.4763004552 2.219928263 0 -1.9772776036 -0.2382299663 3.111987317 0 -1.8831754987 1.45302408 2.548681587 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H20NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0643,2.553,-.3646;-1.7995,.7476,-.2831;-1.0503,-.3588,-1.2565;3.0921,-.484,.8898;-1.6542,-.0556,1.1089;3.2243,-1.2569,-1.2319;-3.3845,.6241,-.6947;4.5296,-.705,1.1032;-4.111,-.6638,-.7316;.2803,-.724,-1.3256;4.6988,-.8796,2.6005;5.3048,.4756,.5401;-5.6087,-.4302,-.6045;1.1361,-.454,-.3217;2.5613,-.7849,-.3173;.5323,-1.4194,-2.6167;-2.2645,.455,2.3244;4.8006,-1.624,.5812;-3.7504,-1.2739,.0978;-3.8841,-1.1979,-1.6598;-3.7102,1.3178,-1.3583;5.7506,-1.0696,2.8279;4.1086,-1.7245,2.9627;4.3879,.0236,3.1327;5.1255,.5896,-.5305;6.3751,.317,.6959;5.0133,1.3985,1.0493;-5.8501,.0533,.3456;-5.9746,.2024,-1.4188;-6.1385,-1.3851,-.653;.7776,.0347,.5723;-.2527,-2.1624,-2.7806;1.5063,-1.8973,-2.6363;.4712,-.6911,-3.4323;-3.3504,.4763,2.2199;-1.9773,-.2382,3.112;-1.8832,1.453,2.5487; oldchk=opt-b3lyp-pople.chk #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 Propetamphos CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 527 A 510 A 510 800 527 75 75 1580.4620708678 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0371739402 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.951017 0.000000 3.045293 1.653161 0.000000 5.298304 5.178836 4.667048 0.000000 3.053489 1.613686 2.460055 4.770636 0.000000 5.801645 5.491556 4.367998 2.261939 5.542815 0.000000 3.035285 1.642206 2.594274 6.759038 2.590137 6.892259 0.000000 6.637795 6.640022 6.068225 1.469996 6.217845 2.731524 8.223880 0.000000 4.445774 2.745237 3.120348 7.385520 3.129455 7.376250 1.479139 8.833396 0.000000 3.670115 2.752824 1.381501 3.587741 3.180584 2.993351 3.955508 4.894546 4.431685 0.000000 7.333973 7.293202 6.942570 2.380031 6.577555 4.123570 8.857687 1.516912 9.421356 5.912857 0.000000 6.760095 7.157015 6.656651 2.437044 7.002386 3.235751 8.777849 1.520436 9.569377 5.492350 2.539494 0.000000 5.441371 4.000042 4.605357 8.828311 4.325955 8.893767 2.463060 10.284791 1.521112 5.940225 10.803581 11.010657 0.000000 3.726298 3.172285 2.379791 2.300913 3.160915 2.415309 4.662358 3.689035 5.267323 1.346614 4.627371 4.357118 6.750794 0.000000 4.928290 4.622372 3.755946 1.352487 4.509591 1.224325 6.122097 2.428681 6.686250 2.494698 3.618184 3.138595 8.182712 1.463067 0.000000 4.837364 3.946980 2.340823 4.441020 4.529988 3.031673 4.817779 5.506963 5.067972 1.487899 6.698505 6.027712 6.537500 2.561975 3.131566 0.000000 3.615587 2.664723 3.867702 5.624277 1.452732 6.760515 3.224553 6.999745 3.741764 4.603079 7.095353 7.776725 4.532721 4.403622 5.639463 5.979055 0.000000 7.262072 7.066296 6.261807 2.076927 6.663523 2.430371 8.583530 1.091087 9.058785 4.987883 2.154543 2.159687 10.544350 3.951211 2.554546 5.337276 7.568056 0.000000 4.698308 2.835073 3.156294 6.933279 2.626898 7.100340 2.089117 8.360190 1.091027 4.309849 8.820816 9.233227 2.158337 4.972554 6.344175 5.072551 3.186653 8.571733 0.000000 4.868018 3.166345 2.982818 7.461707 3.734064 7.121517 2.121471 8.869489 1.094653 4.204538 9.587346 9.595616 2.162726 5.248499 6.596658 4.524251 4.607520 8.979249 1.764392 0.000000 3.084508 2.265401 3.145880 7.387285 3.492952 7.398166 1.013793 8.834361 2.116629 4.482640 9.550511 9.251163 2.688494 5.263186 6.696039 5.203298 4.049321 9.211372 2.973062 2.539618 0.000000 8.352115 8.365700 7.964899 3.341714 7.669045 4.785349 9.936158 2.144398 10.492198 6.877201 1.092765 2.796534 11.883731 5.620685 4.488327 7.549628 8.174285 2.501543 9.887529 10.629363 10.617513 0.000000 7.491758 7.180004 6.802993 2.620902 6.279477 4.312225 8.662495 2.162034 9.073867 5.834959 1.092409 3.484282 10.431937 4.608331 3.746361 6.634181 6.765632 2.482007 8.376977 9.248136 9.437211 1.772888 0.000000 6.953735 7.104613 6.998912 2.639621 6.372486 4.695075 8.684411 2.161012 9.361440 6.108038 1.093540 2.786855 10.681913 4.768078 3.986549 7.071308 6.715111 3.065184 8.782082 9.637724 9.350043 1.773471 1.778505 0.000000 6.495798 6.931231 6.290218 2.702693 7.004883 2.741558 8.511657 2.167941 9.323340 5.082725 3.484794 1.091485 10.782777 4.128886 2.917171 5.430106 7.923365 2.498298 9.091133 9.254363 8.904248 3.797743 4.311787 3.779344 0.000000 7.840133 8.244244 7.707420 3.384847 8.048519 4.015093 9.862916 2.148501 10.628154 6.505139 2.805249 1.093110 12.077232 5.392238 4.097027 6.937328 8.792736 2.501962 10.267096 10.634595 10.340913 2.618862 3.800409 3.158026 1.771926 0.000000 6.345759 6.972311 6.720970 2.694479 6.824461 3.931327 8.611849 2.159017 9.522472 5.704961 2.773955 1.093579 10.904366 4.510362 3.556240 6.438875 7.448580 3.065887 9.211333 9.656272 9.050020 3.130294 3.772615 2.573307 1.778348 1.774494 0.000000 5.445763 4.157431 5.076854 8.974790 4.266103 9.303205 2.736223 10.434884 2.167732 6.401430 10.827405 11.164534 1.093024 7.036306 8.478963 7.188757 4.115022 10.784462 2.496343 3.074475 3.013502 11.916281 10.449148 10.610546 11.023521 12.232981 10.968899 0.000000 5.545083 4.361016 4.958847 9.381122 5.012152 9.315819 2.722281 10.840780 2.166890 6.323789 11.456278 11.451497 1.094161 7.224759 8.663108 6.812079 5.276395 11.110341 3.070312 2.527647 2.524924 12.535254 11.161593 11.319395 11.142323 12.529938 11.325008 1.775065 0.000000 6.429601 4.848962 5.225675 9.401925 4.998117 9.381585 3.409298 10.833100 2.153432 6.487706 11.326414 11.654836 1.093153 7.341486 8.726945 6.953882 5.221061 11.011069 2.505867 2.476122 3.701340 12.392219 10.871601 11.274792 11.436463 12.700652 11.619335 1.774745 1.770156 0.000000 3.257655 2.807442 2.615455 2.393018 2.491967 3.302984 4.390447 3.860880 5.107534 2.103607 4.508300 4.548707 6.510442 1.080054 2.155109 3.513421 3.535624 4.351459 4.737115 5.313492 5.051210 5.571133 4.461378 4.426003 4.519756 5.605920 4.475302 6.631585 7.041679 7.165907 0.000000 5.360060 4.135030 2.492425 5.241760 4.640213 3.912523 4.682312 6.330752 4.618535 2.114236 7.424198 6.990837 6.035154 3.300594 3.985467 1.093204 6.079405 6.093176 4.616141 3.920925 5.107767 8.287885 7.224801 7.828208 6.446820 7.884203 7.421478 6.783329 6.339335 6.306654 4.138931 0.000000 5.619043 4.843747 3.287436 4.116509 5.235257 2.309586 5.835029 4.954435 6.058346 2.144250 6.217089 5.490854 7.543471 2.752822 2.780043 1.085150 6.660397 4.612966 5.957921 5.522589 6.259588 6.968317 6.176632 6.728722 4.870153 6.301771 6.061797 8.173927 7.864793 7.914472 3.815639 1.784659 0.000000 4.721465 4.140467 2.675720 5.058914 5.054115 3.569561 4.908220 6.086240 5.318905 2.115577 7.369074 6.364402 6.710401 3.189771 3.752458 1.095173 6.475866 5.976817 5.533810 4.729344 5.081444 8.197958 7.429331 7.677970 5.632397 7.274251 6.714329 7.401679 6.811789 7.203747 4.081408 1.764474 1.777674 0.000000 4.027281 2.957053 4.251303 6.648137 2.096282 7.625396 2.918542 8.045988 3.254237 5.214769 8.171483 8.816731 3.728076 5.239705 6.555650 6.485506 1.091203 8.575284 2.779666 4.259130 3.693446 9.251385 7.812339 7.805079 8.911739 9.845475 8.495446 3.152782 4.494613 4.414995 4.466603 6.447041 7.266728 6.922097 0.000000 4.550950 3.539799 4.467381 5.540506 2.037155 6.853020 4.149040 6.825900 4.416719 5.002503 6.726265 7.755809 5.199606 4.640035 5.714660 6.364793 1.087847 7.366437 3.647146 5.227539 5.040648 7.777641 6.266526 6.370552 8.025107 8.712484 7.470034 4.768254 6.058109 5.727705 3.756839 6.434246 6.923237 7.002002 1.786587 0.000000 3.219907 2.919522 4.296007 5.590834 2.097898 6.908191 3.668847 6.918847 4.494965 4.942698 6.983262 7.527052 5.231464 4.581684 5.742406 6.384825 1.091639 7.616521 4.114530 5.361201 4.315227 8.044628 6.794830 6.458331 7.703777 8.539423 7.057780 4.748554 5.834787 6.034401 3.605221 6.643134 7.042577 6.775885 1.793022 1.785079 0.000000 C10H20NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3938,-.9466,2.2231;-1.9148,-.271,.4685;-1.192,1.1467,.0206;3.1942,-.3995,-.3698;-1.4962,-1.1443,-.8223;3.1171,1.8476,-.1229;-3.5189,.0315,.289;4.6627,-.383,-.4343;-4.1024,.5831,-.9532;.1479,1.4715,-.0672;5.0522,-1.6283,-1.2079;5.2237,-.3477,.9784;-5.585,.2524,-1.0334;1.0992,.5202,-.1261;2.5386,.7713,-.2003;.2939,2.9521,-.0904;-1.9857,-2.5022,-.9866;4.956,.5124,-.9844;-3.5691,.1419,-1.7966;-3.9488,1.6661,-.993;-4.0041,.2901,1.1408;6.1394,-1.6672,-1.3109;4.6103,-1.6198,-2.2068;4.7225,-2.5289,-.6823;4.8888,.5431,1.5128;6.3159,-.3353,.937;4.9078,-1.235,1.5343;-5.7445,-.8288,-1.0502;-6.1238,.6697,-.1774;-6.0118,.681,-1.944;.8161,-.5221,-.1324;-.4225,3.3699,-.8026;1.3014,3.256,-.3552;.0449,3.3509,.8988;-3.0718,-2.5005,-1.0919;-1.5216,-2.8746,-1.8973;-1.6857,-3.1179,-.1366; 0.6836909 0.1696637 0.1596365 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= 510 RedAO= T EigKep= 2.34D-06 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 520 520 520 520 520 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1488.69771085190 -1488.69771085 1 1.484465255840e+03 -6.670540142354e+03 2.116938080306e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324055094 LenY= 11323776838 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 4.7020 263.68 0.0256 0.000 74 76 0.26869 75 76 0.65021 -1488.52491602 2 Singlet-A 4.7530 260.85 0.0170 0.000 73 76 -0.15629 74 76 0.63051 75 76 -0.26760 3 Singlet-A 5.0685 244.62 0.0372 0.000 71 76 0.55090 72 76 0.32732 73 76 0.24502 74 76 0.10879 4 Singlet-A 5.4128 229.06 0.5227 0.000 71 76 -0.26782 73 76 0.62951 74 76 0.11721 5 Singlet-A 5.8170 213.14 0.0277 0.000 71 76 -0.32330 72 76 0.61625 6 Singlet-A 5.8976 210.23 0.0530 0.000 75 77 0.65641 75 79 -0.18649 7 Singlet-A 5.9673 207.77 0.0828 0.000 74 77 0.65384 74 79 -0.19786 8 Singlet-A 6.3942 193.90 0.0648 0.000 70 76 0.68798 9 Singlet-A 6.4212 193.09 0.0025 0.000 73 77 -0.24770 74 78 0.13880 74 79 -0.10885 74 82 -0.10145 75 77 0.16792 75 78 -0.14280 75 79 0.33701 75 80 0.26809 75 82 0.27693 75 83 -0.11617 10 Singlet-A 6.4292 192.85 0.0058 0.000 73 77 0.28035 74 77 0.13118 74 79 0.26668 74 81 -0.12098 74 82 0.14765 75 78 0.27829 75 79 0.31217 75 81 -0.21799 75 83 -0.10147 75 84 -0.10291 PT9808.700S 2024-09-24T05:45:16.000 -88.81329 -77.20081 -19.18015 -19.16711 -19.16360 -19.11607 -14.33124 -10.31335 -10.27363 -10.23040 -10.22373 -10.20541 -10.18003 -10.16942 -10.15790 -10.15696 -10.15622 -7.90128 -6.68208 -5.86582 -5.85791 -5.85772 -4.84489 -4.84385 -4.84187 -1.10716 -1.10075 -1.05546 -1.02220 -0.92444 -0.82018 -0.79587 -0.76798 -0.73566 -0.72225 -0.70618 -0.69162 -0.65798 -0.62811 -0.62301 -0.56957 -0.55791 -0.53442 -0.52173 -0.50962 -0.48861 -0.48182 -0.47390 -0.46791 -0.45875 -0.45666 -0.44970 -0.44471 -0.42935 -0.42010 -0.41342 -0.39721 -0.39309 -0.39188 -0.38644 -0.37742 -0.37630 -0.37298 -0.36444 -0.35916 -0.35432 -0.35163 -0.33716 -0.32450 -0.31038 -0.29206 -0.28783 -0.26735 -0.25236 -0.25001 -0.05215 -0.00207 0.01314 0.01547 0.01626 0.02425 0.02861 0.03014 0.03312 0.03503 0.04102 0.04565 0.04892 0.05331 0.05579 0.05955 0.06358 0.06538 0.06911 0.07267 0.07321 0.07561 0.08040 0.08080 0.08462 0.08798 0.09205 0.09483 0.10212 0.10239 0.10907 0.11186 0.11254 0.11576 0.11823 0.12096 0.12269 0.12686 0.13104 0.14183 0.14500 0.14791 0.15245 0.15583 0.15987 0.16094 0.16205 0.16812 0.17261 0.17687 0.18111 0.18348 0.18514 0.18757 0.19807 0.20082 0.20349 0.20581 0.20925 0.21312 0.21959 0.22236 0.22644 0.22842 0.22936 0.23320 0.23524 0.24104 0.24201 0.24626 0.24995 0.25324 0.25900 0.26231 0.26506 0.26822 0.26892 0.27374 0.27919 0.28394 0.28923 0.29242 0.29509 0.30173 0.30226 0.31056 0.32106 0.32297 0.32781 0.33401 0.33869 0.34119 0.34428 0.34890 0.35715 0.36044 0.36906 0.37302 0.37970 0.38075 0.38688 0.38936 0.39254 0.39707 0.40220 0.41387 0.41679 0.42077 0.43369 0.44578 0.46065 0.46498 0.46932 0.47270 0.48468 0.49302 0.50127 0.50288 0.50679 0.51488 0.52369 0.52997 0.54530 0.54876 0.54945 0.55514 0.56480 0.56818 0.57673 0.58723 0.59261 0.60761 0.61301 0.62313 0.63015 0.63400 0.63878 0.64551 0.65159 0.66060 0.66409 0.66791 0.67382 0.67935 0.68598 0.69257 0.69509 0.69932 0.70716 0.71351 0.71840 0.72429 0.72582 0.73263 0.73858 0.74600 0.74936 0.76223 0.77554 0.77958 0.78393 0.80197 0.81905 0.82140 0.83748 0.85445 0.86356 0.86913 0.87330 0.88314 0.89533 0.90062 0.91600 0.92167 0.93860 0.94737 0.95937 0.96989 0.97352 0.99155 1.00523 1.01827 1.03015 1.03483 1.04125 1.05774 1.07613 1.08467 1.08944 1.10166 1.11638 1.12783 1.14060 1.15383 1.15595 1.17039 1.19304 1.20914 1.22208 1.22512 1.23945 1.25302 1.27795 1.28219 1.28703 1.29966 1.31285 1.31586 1.34354 1.34918 1.36918 1.37303 1.38500 1.40089 1.41920 1.43678 1.45431 1.45817 1.46463 1.47170 1.47304 1.48470 1.49609 1.52472 1.53285 1.54494 1.55050 1.55542 1.55823 1.56675 1.56999 1.57449 1.57883 1.57958 1.58388 1.58857 1.59923 1.60962 1.61551 1.62148 1.62978 1.64469 1.65296 1.65934 1.66535 1.67443 1.68470 1.69381 1.70024 1.71862 1.72503 1.73924 1.74540 1.75693 1.77502 1.78000 1.78598 1.79357 1.80460 1.80842 1.82310 1.82707 1.83338 1.85402 1.85600 1.87445 1.88410 1.90036 1.90694 1.91950 1.93391 1.95686 1.96512 1.97059 1.98605 2.00868 2.02835 2.03447 2.04066 2.05313 2.06284 2.06993 2.09965 2.10749 2.13154 2.14571 2.15323 2.16631 2.17336 2.18337 2.20722 2.25223 2.26701 2.29163 2.30632 2.31645 2.33516 2.36954 2.38783 2.39016 2.41817 2.43816 2.44468 2.45907 2.47208 2.48377 2.49387 2.49730 2.50764 2.50992 2.51559 2.52312 2.52665 2.53142 2.53520 2.53704 2.56267 2.57308 2.57748 2.58944 2.59287 2.59631 2.61273 2.62827 2.63679 2.63916 2.64920 2.65465 2.65926 2.66378 2.68447 2.69972 2.70868 2.71633 2.74638 2.76188 2.78393 2.79142 2.80174 2.80833 2.82427 2.83733 2.85807 2.87104 2.89085 2.90812 2.91754 2.93267 2.95911 2.95988 2.96948 2.98823 3.00969 3.02376 3.02715 3.07037 3.08761 3.10027 3.11338 3.13545 3.13818 3.14466 3.18063 3.22413 3.22627 3.30756 3.32884 3.35626 3.37019 3.41472 3.44380 3.52527 3.60471 3.65729 3.66971 3.78498 3.78988 3.80344 3.81015 3.81302 3.81531 3.81643 3.83348 3.84426 3.85703 3.87436 3.96519 3.99843 4.01414 4.07116 4.12334 4.17301 4.18777 4.22351 4.32001 4.38351 4.42144 4.78737 5.03825 5.04719 5.06404 5.07209 5.12357 5.20203 5.24855 5.36255 5.47687 5.57493 5.71401 5.87824 7.19818 7.98041 13.96242 14.03354 14.05610 17.36528 17.39179 17.50700 23.70699 23.81843 23.85951 23.86523 23.92024 23.97188 23.97782 23.98014 23.98402 24.18892 35.52958 49.89367 49.90272 49.92474 50.02119 163.31897 189.17896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.226226 0.039527 -0.025960 -0.020913 -0.212447 -0.392671 -0.345444 -0.118710 -0.213072 -0.710305 -0.562909 -0.307911 -0.542815 1.705725 -0.707888 -0.758309 -0.298519 0.186282 0.179704 0.179822 0.352435 0.169327 0.161207 0.163087 0.162375 0.164003 0.162617 0.152555 0.154504 0.163230 0.201647 0.182774 0.187423 0.194278 0.193522 0.188771 0.199284 0.00000 -4.9525 -1.3015 -4.3532 6.7209 -87.8675 -115.0539 -124.6573 -12.4394 5.9705 6.3939 21.3254 -5.8610 -15.4644 -12.4394 5.9705 6.3939 -21.2918 -12.1089 -34.2549 -33.9269 -33.0322 -29.3851 4.1438 6.6377 -17.1923 -11.1598 -6378.1144 -1323.4036 -926.6399 -259.5150 -11.6954 -8.9734 41.1029 40.8548 29.6808 -1524.0935 -1346.2870 -373.8011 37.0023 35.4696 -13.5168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Propetamphos CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1488.6977109 RMSD=2.260e-09 PG=C01 [X(C10H20N1O4P1S1)] 0 -1.0642685168 2.5529628215 -0.364620308 0 -1.7995144167 0.7476270378 -0.2831063125 0 -1.050283429 -0.3587667331 -1.2564960911 0 3.0920890483 -0.4840185132 0.8897562157 0 -1.6542113606 -0.0555679544 1.1089236424 0 3.2243161288 -1.256878722 -1.2319343247 0 -3.384504996 0.6240959207 -0.6946700282 0 4.5296247946 -0.7049826709 1.1031896683 0 -4.1110111893 -0.6637991876 -0.7316405598 0 0.2802725481 -0.7239859313 -1.3256414149 0 4.6987716007 -0.8796228739 2.6004917077 0 5.3047916166 0.4756100016 0.5401243431 0 -5.6086876408 -0.4301984605 -0.6044510476 0 1.1361392882 -0.4539723754 -0.3216717057 0 2.5612888661 -0.7848714289 -0.3172894197 0 0.532271367 -1.4193606384 -2.6166848439 0 -2.2644532967 0.4550305056 2.3243764431 0 4.8005607902 -1.6239884127 0.5811808958 0 -3.7503709812 -1.2739276206 0.0978304611 0 -3.8840886286 -1.1978527897 -1.6598421027 0 -3.7102276295 1.3178028882 -1.3583348197 0 5.750578595 -1.0696459324 2.8279314706 0 4.1086014699 -1.7245442162 2.9626591324 0 4.3878557344 0.0236487473 3.1327142263 0 5.1254985888 0.5896332853 -0.5304789955 0 6.3750621107 0.3170419479 0.6959008415 0 5.0132831058 1.3984730797 1.0493019512 0 -5.8500586444 0.0533411954 0.345618208 0 -5.9746049523 0.2023740021 -1.4187886952 0 -6.1385119906 -1.3851382867 -0.653026604 0 0.7776233758 0.0346528772 0.5723234892 0 -0.2526734122 -2.1623815396 -2.7806268201 0 1.5062867636 -1.8973336911 -2.6363488502 0 0.4711566655 -0.6910839597 -3.4323327716 0 -3.3504379832 0.4763004552 2.219928263 0 -1.9772776036 -0.2382299663 3.111987317 0 -1.8831754987 1.45302408 2.548681587 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H20NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0643,2.553,-.3646;-1.7995,.7476,-.2831;-1.0503,-.3588,-1.2565;3.0921,-.484,.8898;-1.6542,-.0556,1.1089;3.2243,-1.2569,-1.2319;-3.3845,.6241,-.6947;4.5296,-.705,1.1032;-4.111,-.6638,-.7316;.2803,-.724,-1.3256;4.6988,-.8796,2.6005;5.3048,.4756,.5401;-5.6087,-.4302,-.6045;1.1361,-.454,-.3217;2.5613,-.7849,-.3173;.5323,-1.4194,-2.6167;-2.2645,.455,2.3244;4.8006,-1.624,.5812;-3.7504,-1.2739,.0978;-3.8841,-1.1979,-1.6598;-3.7102,1.3178,-1.3583;5.7506,-1.0696,2.8279;4.1086,-1.7245,2.9627;4.3879,.0236,3.1327;5.1255,.5896,-.5305;6.3751,.317,.6959;5.0133,1.3985,1.0493;-5.8501,.0533,.3456;-5.9746,.2024,-1.4188;-6.1385,-1.3851,-.653;.7776,.0347,.5723;-.2527,-2.1624,-2.7806;1.5063,-1.8973,-2.6363;.4712,-.6911,-3.4323;-3.3504,.4763,2.2199;-1.9773,-.2382,3.112;-1.8832,1.453,2.5487; oldchk=opt-b3lyp-pople.chk #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 Propetamphos CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 859 A 859 1234 961 75 75 1580.4620708678 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0371739402 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.951017 0.000000 3.045293 1.653161 0.000000 5.298304 5.178836 4.667048 0.000000 3.053489 1.613686 2.460055 4.770636 0.000000 5.801645 5.491556 4.367998 2.261939 5.542815 0.000000 3.035285 1.642206 2.594274 6.759038 2.590137 6.892259 0.000000 6.637795 6.640022 6.068225 1.469996 6.217845 2.731524 8.223880 0.000000 4.445774 2.745237 3.120348 7.385520 3.129455 7.376250 1.479139 8.833396 0.000000 3.670115 2.752824 1.381501 3.587741 3.180584 2.993351 3.955508 4.894546 4.431685 0.000000 7.333973 7.293202 6.942570 2.380031 6.577555 4.123570 8.857687 1.516912 9.421356 5.912857 0.000000 6.760095 7.157015 6.656651 2.437044 7.002386 3.235751 8.777849 1.520436 9.569377 5.492350 2.539494 0.000000 5.441371 4.000042 4.605357 8.828311 4.325955 8.893767 2.463060 10.284791 1.521112 5.940225 10.803581 11.010657 0.000000 3.726298 3.172285 2.379791 2.300913 3.160915 2.415309 4.662358 3.689035 5.267323 1.346614 4.627371 4.357118 6.750794 0.000000 4.928290 4.622372 3.755946 1.352487 4.509591 1.224325 6.122097 2.428681 6.686250 2.494698 3.618184 3.138595 8.182712 1.463067 0.000000 4.837364 3.946980 2.340823 4.441020 4.529988 3.031673 4.817779 5.506963 5.067972 1.487899 6.698505 6.027712 6.537500 2.561975 3.131566 0.000000 3.615587 2.664723 3.867702 5.624277 1.452732 6.760515 3.224553 6.999745 3.741764 4.603079 7.095353 7.776725 4.532721 4.403622 5.639463 5.979055 0.000000 7.262072 7.066296 6.261807 2.076927 6.663523 2.430371 8.583530 1.091087 9.058785 4.987883 2.154543 2.159687 10.544350 3.951211 2.554546 5.337276 7.568056 0.000000 4.698308 2.835073 3.156294 6.933279 2.626898 7.100340 2.089117 8.360190 1.091027 4.309849 8.820816 9.233227 2.158337 4.972554 6.344175 5.072551 3.186653 8.571733 0.000000 4.868018 3.166345 2.982818 7.461707 3.734064 7.121517 2.121471 8.869489 1.094653 4.204538 9.587346 9.595616 2.162726 5.248499 6.596658 4.524251 4.607520 8.979249 1.764392 0.000000 3.084508 2.265401 3.145880 7.387285 3.492952 7.398166 1.013793 8.834361 2.116629 4.482640 9.550511 9.251163 2.688494 5.263186 6.696039 5.203298 4.049321 9.211372 2.973062 2.539618 0.000000 8.352115 8.365700 7.964899 3.341714 7.669045 4.785349 9.936158 2.144398 10.492198 6.877201 1.092765 2.796534 11.883731 5.620685 4.488327 7.549628 8.174285 2.501543 9.887529 10.629363 10.617513 0.000000 7.491758 7.180004 6.802993 2.620902 6.279477 4.312225 8.662495 2.162034 9.073867 5.834959 1.092409 3.484282 10.431937 4.608331 3.746361 6.634181 6.765632 2.482007 8.376977 9.248136 9.437211 1.772888 0.000000 6.953735 7.104613 6.998912 2.639621 6.372486 4.695075 8.684411 2.161012 9.361440 6.108038 1.093540 2.786855 10.681913 4.768078 3.986549 7.071308 6.715111 3.065184 8.782082 9.637724 9.350043 1.773471 1.778505 0.000000 6.495798 6.931231 6.290218 2.702693 7.004883 2.741558 8.511657 2.167941 9.323340 5.082725 3.484794 1.091485 10.782777 4.128886 2.917171 5.430106 7.923365 2.498298 9.091133 9.254363 8.904248 3.797743 4.311787 3.779344 0.000000 7.840133 8.244244 7.707420 3.384847 8.048519 4.015093 9.862916 2.148501 10.628154 6.505139 2.805249 1.093110 12.077232 5.392238 4.097027 6.937328 8.792736 2.501962 10.267096 10.634595 10.340913 2.618862 3.800409 3.158026 1.771926 0.000000 6.345759 6.972311 6.720970 2.694479 6.824461 3.931327 8.611849 2.159017 9.522472 5.704961 2.773955 1.093579 10.904366 4.510362 3.556240 6.438875 7.448580 3.065887 9.211333 9.656272 9.050020 3.130294 3.772615 2.573307 1.778348 1.774494 0.000000 5.445763 4.157431 5.076854 8.974790 4.266103 9.303205 2.736223 10.434884 2.167732 6.401430 10.827405 11.164534 1.093024 7.036306 8.478963 7.188757 4.115022 10.784462 2.496343 3.074475 3.013502 11.916281 10.449148 10.610546 11.023521 12.232981 10.968899 0.000000 5.545083 4.361016 4.958847 9.381122 5.012152 9.315819 2.722281 10.840780 2.166890 6.323789 11.456278 11.451497 1.094161 7.224759 8.663108 6.812079 5.276395 11.110341 3.070312 2.527647 2.524924 12.535254 11.161593 11.319395 11.142323 12.529938 11.325008 1.775065 0.000000 6.429601 4.848962 5.225675 9.401925 4.998117 9.381585 3.409298 10.833100 2.153432 6.487706 11.326414 11.654836 1.093153 7.341486 8.726945 6.953882 5.221061 11.011069 2.505867 2.476122 3.701340 12.392219 10.871601 11.274792 11.436463 12.700652 11.619335 1.774745 1.770156 0.000000 3.257655 2.807442 2.615455 2.393018 2.491967 3.302984 4.390447 3.860880 5.107534 2.103607 4.508300 4.548707 6.510442 1.080054 2.155109 3.513421 3.535624 4.351459 4.737115 5.313492 5.051210 5.571133 4.461378 4.426003 4.519756 5.605920 4.475302 6.631585 7.041679 7.165907 0.000000 5.360060 4.135030 2.492425 5.241760 4.640213 3.912523 4.682312 6.330752 4.618535 2.114236 7.424198 6.990837 6.035154 3.300594 3.985467 1.093204 6.079405 6.093176 4.616141 3.920925 5.107767 8.287885 7.224801 7.828208 6.446820 7.884203 7.421478 6.783329 6.339335 6.306654 4.138931 0.000000 5.619043 4.843747 3.287436 4.116509 5.235257 2.309586 5.835029 4.954435 6.058346 2.144250 6.217089 5.490854 7.543471 2.752822 2.780043 1.085150 6.660397 4.612966 5.957921 5.522589 6.259588 6.968317 6.176632 6.728722 4.870153 6.301771 6.061797 8.173927 7.864793 7.914472 3.815639 1.784659 0.000000 4.721465 4.140467 2.675720 5.058914 5.054115 3.569561 4.908220 6.086240 5.318905 2.115577 7.369074 6.364402 6.710401 3.189771 3.752458 1.095173 6.475866 5.976817 5.533810 4.729344 5.081444 8.197958 7.429331 7.677970 5.632397 7.274251 6.714329 7.401679 6.811789 7.203747 4.081408 1.764474 1.777674 0.000000 4.027281 2.957053 4.251303 6.648137 2.096282 7.625396 2.918542 8.045988 3.254237 5.214769 8.171483 8.816731 3.728076 5.239705 6.555650 6.485506 1.091203 8.575284 2.779666 4.259130 3.693446 9.251385 7.812339 7.805079 8.911739 9.845475 8.495446 3.152782 4.494613 4.414995 4.466603 6.447041 7.266728 6.922097 0.000000 4.550950 3.539799 4.467381 5.540506 2.037155 6.853020 4.149040 6.825900 4.416719 5.002503 6.726265 7.755809 5.199606 4.640035 5.714660 6.364793 1.087847 7.366437 3.647146 5.227539 5.040648 7.777641 6.266526 6.370552 8.025107 8.712484 7.470034 4.768254 6.058109 5.727705 3.756839 6.434246 6.923237 7.002002 1.786587 0.000000 3.219907 2.919522 4.296007 5.590834 2.097898 6.908191 3.668847 6.918847 4.494965 4.942698 6.983262 7.527052 5.231464 4.581684 5.742406 6.384825 1.091639 7.616521 4.114530 5.361201 4.315227 8.044628 6.794830 6.458331 7.703777 8.539423 7.057780 4.748554 5.834787 6.034401 3.605221 6.643134 7.042577 6.775885 1.793022 1.785079 0.000000 C10H20NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3938,-.9466,2.2231;-1.9148,-.271,.4685;-1.192,1.1467,.0206;3.1942,-.3995,-.3698;-1.4962,-1.1443,-.8223;3.1171,1.8476,-.1229;-3.5189,.0315,.289;4.6627,-.383,-.4343;-4.1024,.5831,-.9532;.1479,1.4715,-.0672;5.0522,-1.6283,-1.2079;5.2237,-.3477,.9784;-5.585,.2524,-1.0334;1.0992,.5202,-.1261;2.5386,.7713,-.2003;.2939,2.9521,-.0904;-1.9857,-2.5022,-.9866;4.956,.5124,-.9844;-3.5691,.1419,-1.7966;-3.9488,1.6661,-.993;-4.0041,.2901,1.1408;6.1394,-1.6672,-1.3109;4.6103,-1.6198,-2.2068;4.7225,-2.5289,-.6823;4.8888,.5431,1.5128;6.3159,-.3353,.937;4.9078,-1.235,1.5343;-5.7445,-.8288,-1.0502;-6.1238,.6697,-.1774;-6.0118,.681,-1.944;.8161,-.5221,-.1324;-.4225,3.3699,-.8026;1.3014,3.256,-.3552;.0449,3.3509,.8988;-3.0718,-2.5005,-1.0919;-1.5216,-2.8746,-1.8973;-1.6857,-3.1179,-.1366; 0.6836909 0.1696637 0.1596365 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= 859 RedAO= T EigKep= 1.39D-06 NBF= 859 NBsUse= 859 1.00D-06 EigRej= -1.00D+00 NBFU= 859 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= 937 937 937 937 937 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1488.70321425570 -1488.78095762468 -0.077743368981 -1488.77918736354 0.001770261143 -1488.78282179673 -0.003634433196 -1488.78285592519 -0.000034128460 -1488.78286067214 -0.000004746948 -1488.78286141043 -0.000000738292 -1488.78286145136 -0.000000040925 -1488.78286146107 -0.000000009715 -1488.78286146140 -0.000000000324 -1488.78286146165 -0.000000000257 -1488.78286146155 0.000000000100 -1488.78286146 12 1.484172708414e+03 -6.670856261220e+03 2.117461595988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322757014 LenY= 11321832532 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. PT7297.200S 2024-09-24T06:00:48.000 -88.81013 -77.18596 -19.17785 -19.16608 -19.16134 -19.11397 -14.32821 -10.30940 -10.27091 -10.22848 -10.22091 -10.20337 -10.17748 -10.16765 -10.15646 -10.15551 -10.15476 -7.89758 -6.66360 -5.86112 -5.85486 -5.85466 -4.82685 -4.82564 -4.82370 -1.10284 -1.09369 -1.04929 -1.01820 -0.91942 -0.81694 -0.79334 -0.76329 -0.73309 -0.71868 -0.70108 -0.69084 -0.65466 -0.62405 -0.62113 -0.56602 -0.55552 -0.53086 -0.51809 -0.50694 -0.48630 -0.48019 -0.47198 -0.46612 -0.45707 -0.45489 -0.44847 -0.44351 -0.42775 -0.41781 -0.41224 -0.39647 -0.39150 -0.39071 -0.38594 -0.37637 -0.37512 -0.37098 -0.36295 -0.35857 -0.35330 -0.34936 -0.33636 -0.32282 -0.30944 -0.29056 -0.28660 -0.26626 -0.25126 -0.24919 -0.05089 -0.00211 0.01231 0.01544 0.01604 0.02375 0.02855 0.02966 0.03188 0.03370 0.03982 0.04490 0.04770 0.05240 0.05463 0.05899 0.06218 0.06385 0.06844 0.07112 0.07195 0.07425 0.07911 0.07928 0.08251 0.08609 0.09066 0.09228 0.09897 0.10025 0.10698 0.10975 0.11060 0.11396 0.11609 0.11841 0.12077 0.12392 0.12882 0.13732 0.14152 0.14505 0.14836 0.15233 0.15483 0.15725 0.15872 0.16343 0.16884 0.17252 0.17584 0.17965 0.18019 0.18215 0.19199 0.19395 0.19854 0.20010 0.20487 0.20877 0.21355 0.21548 0.21951 0.22223 0.22304 0.22382 0.22673 0.22920 0.23410 0.23611 0.24030 0.24447 0.25034 0.25350 0.25424 0.25808 0.25909 0.26233 0.26537 0.27115 0.27549 0.28010 0.28102 0.28464 0.28860 0.28907 0.29295 0.30099 0.30564 0.30693 0.30942 0.31702 0.32039 0.32185 0.32380 0.33066 0.33468 0.33891 0.34198 0.34577 0.34671 0.34972 0.35290 0.35669 0.36026 0.36378 0.36759 0.37515 0.37669 0.37955 0.38250 0.38466 0.39472 0.39700 0.40583 0.41238 0.41588 0.41888 0.42368 0.43069 0.43528 0.43803 0.43939 0.44630 0.44897 0.45615 0.45800 0.46484 0.47283 0.47558 0.47784 0.48384 0.48690 0.49200 0.49529 0.50212 0.50758 0.51406 0.51768 0.52159 0.52689 0.53243 0.53399 0.54455 0.54887 0.55231 0.55742 0.56494 0.57116 0.57439 0.58015 0.58205 0.58514 0.58752 0.59524 0.59913 0.60669 0.60791 0.61436 0.61529 0.62232 0.62785 0.63407 0.63669 0.63976 0.64319 0.65377 0.65813 0.66235 0.67051 0.67257 0.67594 0.68242 0.68511 0.68712 0.69215 0.69708 0.69877 0.70514 0.71014 0.71639 0.71862 0.72236 0.72752 0.73331 0.73916 0.74290 0.75091 0.75644 0.76631 0.76796 0.77318 0.78227 0.78335 0.79292 0.79709 0.80163 0.80837 0.81775 0.82579 0.83393 0.83664 0.84212 0.85014 0.85391 0.85716 0.86362 0.87465 0.87833 0.88309 0.89514 0.89677 0.90285 0.90812 0.91025 0.91512 0.92950 0.94237 0.95010 0.95245 0.95921 0.97032 0.97396 0.97862 0.98218 0.98919 1.00488 1.00943 1.01236 1.01570 1.02601 1.03008 1.03660 1.04325 1.04785 1.04975 1.05071 1.06024 1.06722 1.07437 1.08077 1.08336 1.08888 1.09349 1.09933 1.10290 1.10970 1.11403 1.11765 1.12531 1.12814 1.13158 1.13735 1.14157 1.14292 1.14656 1.14933 1.15480 1.15884 1.16359 1.16608 1.16744 1.18344 1.18361 1.18802 1.19938 1.20103 1.21144 1.21448 1.21751 1.21951 1.22711 1.23075 1.23530 1.24744 1.24984 1.25205 1.26638 1.27274 1.28082 1.28430 1.28841 1.29015 1.29334 1.30356 1.30970 1.31273 1.31847 1.32111 1.33105 1.33581 1.33940 1.34514 1.35187 1.35686 1.35871 1.36204 1.36876 1.37074 1.38569 1.39021 1.39520 1.40341 1.40643 1.41301 1.42292 1.42743 1.42986 1.43655 1.44130 1.45201 1.45945 1.46691 1.47271 1.47629 1.48117 1.48863 1.49816 1.50370 1.51617 1.51998 1.52111 1.53652 1.53735 1.55098 1.56285 1.56628 1.57309 1.58290 1.58577 1.58948 1.60467 1.61399 1.62715 1.63865 1.64644 1.65506 1.66653 1.66918 1.69102 1.69172 1.70891 1.71278 1.72143 1.72427 1.72609 1.73830 1.75538 1.77503 1.78117 1.78864 1.81010 1.81719 1.82887 1.83760 1.85735 1.86049 1.86876 1.88076 1.89572 1.92040 1.92492 1.92793 1.94801 1.95651 1.95744 1.97179 1.97575 1.98242 1.98944 2.00182 2.00443 2.01755 2.03164 2.03720 2.05071 2.05262 2.05833 2.06115 2.08482 2.08956 2.09195 2.10105 2.10378 2.11187 2.11674 2.12397 2.13892 2.14823 2.16586 2.18742 2.19316 2.20003 2.22156 2.22428 2.23197 2.23915 2.24294 2.24965 2.26295 2.27285 2.27806 2.29812 2.31031 2.32742 2.33326 2.35684 2.37588 2.39232 2.40199 2.41048 2.42046 2.43873 2.46019 2.47131 2.49650 2.52686 2.55722 2.57252 2.63751 2.65215 2.67095 2.68448 2.69399 2.71047 2.73831 2.73915 2.75626 2.76609 2.77436 2.78929 2.80148 2.80412 2.81043 2.81092 2.82848 2.84670 2.85257 2.86848 2.87705 2.89537 2.90380 2.90672 2.91131 2.92657 2.93398 2.94361 2.94771 2.95332 2.96162 2.96620 2.97038 2.98153 2.99940 3.00716 3.01518 3.03414 3.04521 3.04751 3.05812 3.06819 3.08164 3.08876 3.09282 3.10015 3.10888 3.11518 3.13723 3.14720 3.16122 3.17000 3.18506 3.19215 3.20214 3.21894 3.23139 3.24079 3.24756 3.24995 3.25799 3.26068 3.28412 3.28829 3.29619 3.30949 3.32260 3.33262 3.33507 3.34719 3.35453 3.36020 3.36399 3.37228 3.38076 3.40159 3.42090 3.44185 3.46028 3.46620 3.47668 3.48082 3.51336 3.53916 3.54190 3.55857 3.56833 3.58946 3.59906 3.60075 3.61024 3.62179 3.62794 3.63341 3.64494 3.65286 3.65501 3.65975 3.66765 3.69270 3.69780 3.70286 3.72411 3.73355 3.74274 3.76593 3.79599 3.80211 3.81788 3.82441 3.83709 3.84518 3.87221 3.88762 3.90239 3.90731 3.91530 3.92796 3.93957 3.95840 3.96689 3.97233 3.97780 4.01196 4.04001 4.05317 4.06367 4.10175 4.11087 4.13116 4.14365 4.16845 4.18642 4.19805 4.21926 4.23048 4.25148 4.26568 4.27346 4.28295 4.29133 4.29888 4.30346 4.31145 4.31680 4.32322 4.32563 4.33184 4.33744 4.34243 4.34848 4.35164 4.36092 4.38333 4.38868 4.39866 4.41101 4.41966 4.42154 4.42432 4.43884 4.45858 4.46438 4.47170 4.47650 4.49734 4.50474 4.51709 4.52992 4.53366 4.54244 4.54436 4.55038 4.56622 4.57465 4.58091 4.60013 4.61724 4.62463 4.63982 4.64940 4.65775 4.66220 4.66614 4.69731 4.71854 4.73337 4.74362 4.74945 4.75868 4.77431 4.78453 4.79504 4.81633 4.84255 4.85255 4.87765 4.89259 4.92943 4.99427 5.06472 5.08247 5.09393 5.10524 5.13130 5.15001 5.16001 5.18971 5.20418 5.21965 5.24354 5.27439 5.29574 5.31800 5.32404 5.35671 5.38573 5.39541 5.43388 5.45069 5.46841 5.49078 5.50209 5.52395 5.54405 5.55666 5.57078 5.59794 5.62022 5.62597 5.65624 5.67665 5.69168 5.72876 5.74204 5.75296 5.76556 5.77247 5.78009 5.78513 5.78738 5.79650 5.80133 5.80364 5.83496 5.84246 5.85766 5.85837 5.89587 5.90992 5.94646 5.98248 6.00225 6.05037 6.12026 6.21623 6.23618 6.32182 6.33664 6.39387 6.44048 6.57537 6.73823 7.02169 7.06819 7.14571 7.17138 7.17818 7.18977 7.22014 7.24983 7.26840 7.28323 7.29798 7.30592 7.32954 7.34182 7.38925 7.39468 7.41292 7.44656 7.45868 7.49262 7.51384 7.53325 7.58276 7.67415 7.70514 7.72284 7.72821 7.79266 7.80031 7.89741 7.90096 7.92045 7.94419 7.94615 7.97069 7.99147 8.00239 8.06352 8.11351 8.12969 8.13535 8.15971 8.17801 8.18384 8.23578 8.23839 8.27897 8.29442 8.36666 8.45420 8.47390 8.52968 8.56346 8.68639 10.34421 10.45744 10.65782 10.91629 11.09698 14.28683 14.35683 14.39154 14.40218 14.40719 14.42678 14.42949 14.44466 14.46639 14.49495 14.50292 14.52555 14.55494 14.57535 14.67578 14.74403 14.76485 14.79148 14.91201 14.95306 15.04614 15.07719 15.20818 17.50503 17.54079 17.84650 24.23535 24.27178 24.27502 24.34368 24.42606 24.49395 24.54766 24.56390 25.09647 25.69220 35.86980 50.13254 50.20634 50.23907 50.47386 164.27909 189.35914 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.752892 1.113951 -0.504854 -0.521548 -0.465551 -0.790245 -0.870091 0.164239 0.198290 0.527076 -0.465230 -0.403820 -0.520249 0.375897 0.051414 -0.429286 -0.180583 0.167445 0.178151 0.170906 0.251090 0.168314 0.149493 0.169679 0.163893 0.171598 0.170357 0.157417 0.162703 0.160298 0.151532 0.169366 0.189865 0.180719 0.188371 0.171808 0.180475 -0.00000 -4.9404 -1.2940 -4.4711 6.7877 -88.3741 -114.6266 -124.1797 -12.6894 5.9703 6.3569 20.6860 -5.5664 -15.1195 -12.6894 5.9703 6.3569 -23.9462 -11.3196 -34.4947 -33.9271 -33.1610 -29.0234 4.0289 6.5382 -16.7350 -11.0586 -6398.2892 -1324.5514 -927.2151 -254.6878 -15.2881 -10.3231 39.6990 39.7962 30.0077 -1520.5995 -1346.3184 -373.7287 36.5161 34.0610 -12.9570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Propetamphos CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1488.7828615 RMSD=3.155e-09 Dipole=-2.2267327,-1.1303812,0.9462591 Quadrupole=14.6916504,-15.007122,0.3154716,4.9875047,8.6948146,0.0118649 PG=C01 [X(C10H20N1O4P1S1)] 0 -1.0642685168 2.5529628215 -0.364620308 0 -1.7995144167 0.7476270378 -0.2831063125 0 -1.050283429 -0.3587667331 -1.2564960911 0 3.0920890483 -0.4840185132 0.8897562157 0 -1.6542113606 -0.0555679544 1.1089236424 0 3.2243161288 -1.256878722 -1.2319343247 0 -3.384504996 0.6240959207 -0.6946700282 0 4.5296247946 -0.7049826709 1.1031896683 0 -4.1110111893 -0.6637991876 -0.7316405598 0 0.2802725481 -0.7239859313 -1.3256414149 0 4.6987716007 -0.8796228739 2.6004917077 0 5.3047916166 0.4756100016 0.5401243431 0 -5.6086876408 -0.4301984605 -0.6044510476 0 1.1361392882 -0.4539723754 -0.3216717057 0 2.5612888661 -0.7848714289 -0.3172894197 0 0.532271367 -1.4193606384 -2.6166848439 0 -2.2644532967 0.4550305056 2.3243764431 0 4.8005607902 -1.6239884127 0.5811808958 0 -3.7503709812 -1.2739276206 0.0978304611 0 -3.8840886286 -1.1978527897 -1.6598421027 0 -3.7102276295 1.3178028882 -1.3583348197 0 5.750578595 -1.0696459324 2.8279314706 0 4.1086014699 -1.7245442162 2.9626591324 0 4.3878557344 0.0236487473 3.1327142263 0 5.1254985888 0.5896332853 -0.5304789955 0 6.3750621107 0.3170419479 0.6959008415 0 5.0132831058 1.3984730797 1.0493019512 0 -5.8500586444 0.0533411954 0.345618208 0 -5.9746049523 0.2023740021 -1.4187886952 0 -6.1385119906 -1.3851382867 -0.653026604 0 0.7776233758 0.0346528772 0.5723234892 0 -0.2526734122 -2.1623815396 -2.7806268201 0 1.5062867636 -1.8973336911 -2.6363488502 0 0.4711566655 -0.6910839597 -3.4323327716 0 -3.3504379832 0.4763004552 2.219928263 0 -1.9772776036 -0.2382299663 3.111987317 0 -1.8831754987 1.45302408 2.548681587