Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization fosamine CONF21 water EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 40 40 254 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(C3H8NO4P)] C1[X(C3H8NO4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 145.01016099999998 0 1 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2127,-.7288,-.2926;-1.2339,-.0647,-.2714;.4412,-1.4835,-1.5448;.3719,-1.6425,1.0031;1.5274,1.1079,1.1357;1.9624,1.1694,-1.0907;-1.8567,.4972,.9068;-2.9478,1.4354,.4637;1.3775,.6864,-.0038;-2.2594,-.3204,1.5063;-1.1202,1.0308,1.5093;-2.548,2.267,-.1163;-3.7032,.9228,-.1315;-3.4398,1.8474,1.3447;2.5952,1.9545,-1.0189;.4964,-1.1872,1.849;1.8284,.7535,-1.9993; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484802/Gau-3859714.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484802/" 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 fosamine CONF21 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 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 (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 1 1 1 1 2 4 5 6 6 6 7 7 7 8 8 8 2 3 4 9 7 16 9 9 15 17 8 10 11 12 13 14 1.5918 1.4799 1.5934 1.8555 1.4463 0.9686 1.2242 1.3254 1.0109 1.0082 1.5056 1.0908 1.091 1.0899 1.0899 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 9 15 2 2 2 8 8 10 7 7 7 12 12 13 1 1 5 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 9 4 9 9 7 16 15 17 17 8 10 11 10 11 11 12 13 14 13 14 14 5 6 6 111.3681 108.6128 104.4922 112.3456 115.0702 104.3631 124.3506 116.9639 120.0654 122.0108 117.8742 108.3274 108.3898 110.437 111.1774 110.3011 108.1953 111.4885 111.7124 108.957 108.8121 107.8941 107.8371 118.9729 115.3 125.7142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 3 9 2 2 3 3 4 4 1 1 1 15 15 17 17 2 2 2 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 4 4 4 9 9 9 9 9 9 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 16 16 16 5 6 5 6 5 6 8 10 11 1 5 1 5 12 13 14 12 13 14 12 13 14 166.7505 42.5178 -68.4234 -73.809 162.5409 37.2188 78.7023 -100.0628 -158.8596 22.3753 -35.2818 145.9531 160.1395 -79.1189 39.2437 178.6525 -0.0169 -3.9626 177.3679 -62.3278 59.663 178.7008 178.6768 -59.3325 59.7054 58.6522 -179.3571 -60.3192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 263 A 254 A 402 263 607.0803350360 17 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= 254 RedAO= T EigKep= 5.42D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Berny optimization. local minimum Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00501 0.00659 0.00793 0.01844 0.02662 0.03179 0.03622 0.05140 0.05687 0.05709 0.06009 0.09171 0.10586 0.12357 0.13691 0.14011 0.15450 0.16004 0.16043 0.16136 0.16322 0.16730 0.19686 0.21740 0.22002 0.23096 0.23209 0.24794 0.28791 0.32256 0.34688 0.34771 0.34830 0.34934 0.35430 0.36084 0.45924 0.46479 0.49009 0.51518 0.53703 0.61932 0.83486 0.94980 -2.62279585e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.01646 2.81388 3.03343 3.53865 2.78775 1.83532 2.32829 2.51754 1.91591 1.91196 2.85135 2.06313 2.06176 2.06448 2.06427 2.06620 1.94261 1.89009 1.84035 1.95208 2.01622 1.81278 2.17942 2.02182 2.08934 2.11527 2.07834 1.87139 1.88802 1.88105 1.95248 1.95585 1.91202 1.93421 1.93495 1.90245 1.90433 1.89282 1.89417 2.06074 2.02144 2.20083 3.02932 0.87665 -1.05511 -1.18337 2.95287 0.76696 1.26416 -1.85812 -2.86638 0.29452 -0.72210 2.43880 -2.99574 -0.88717 1.17874 3.11650 -0.00401 -0.04829 3.11439 -1.05147 1.06593 -3.13331 -3.11873 -1.00133 1.08262 1.00920 3.12660 -1.07264 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00039 0.00003 0.00005 -0.00029 -0.00064 -0.00002 0.00006 -0.00019 -0.00000 0.00001 0.00023 0.00004 0.00001 0.00001 0.00000 -0.00009 -0.00017 -0.00004 -0.00038 -0.00021 0.00061 0.00018 0.00004 0.00022 -0.00003 -0.00030 0.00032 -0.00010 0.00043 0.00006 -0.00017 -0.00010 -0.00009 -0.00018 -0.00012 0.00016 -0.00010 0.00011 0.00014 -0.00064 0.00040 0.00024 0.00064 0.00104 0.00103 0.00043 0.00082 0.00008 -0.00158 -0.00128 -0.00169 -0.00140 -0.00146 -0.00117 0.00597 0.00595 0.00612 -0.00019 0.00014 -0.00100 -0.00067 0.00080 0.00048 0.00068 0.00043 0.00011 0.00031 0.00075 0.00043 0.00063 -0.00043 -0.00003 -0.00006 0.00030 0.00065 0.00002 -0.00005 0.00020 0.00000 -0.00001 -0.00023 -0.00003 -0.00001 -0.00001 -0.00001 0.00009 0.00019 0.00006 0.00035 0.00021 -0.00064 -0.00017 -0.00000 -0.00020 0.00003 0.00030 -0.00031 0.00011 -0.00042 -0.00010 0.00018 0.00012 0.00007 0.00018 0.00010 -0.00016 0.00010 -0.00011 -0.00014 0.00066 -0.00040 -0.00025 -0.00077 -0.00121 -0.00120 -0.00030 -0.00073 0.00004 0.00149 0.00114 0.00159 0.00125 0.00135 0.00100 -0.00534 -0.00530 -0.00549 0.00011 -0.00028 0.00121 0.00082 -0.00085 -0.00053 -0.00074 -0.00051 -0.00019 -0.00039 -0.00083 -0.00051 -0.00072 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00004 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00013 -0.00017 -0.00017 0.00013 0.00009 0.00012 -0.00009 -0.00014 -0.00010 -0.00015 -0.00011 -0.00016 0.00063 0.00066 0.00062 -0.00008 -0.00014 0.00021 0.00015 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 3.01643 2.81388 3.03342 3.53866 2.78776 1.83532 2.32830 2.51755 1.91591 1.91195 2.85134 2.06313 2.06176 2.06447 2.06427 2.06621 1.94263 1.89012 1.84032 1.95208 2.01619 1.81279 2.17946 2.02184 2.08934 2.11527 2.07835 1.87140 1.88803 1.88101 1.95250 1.95587 1.91201 1.93422 1.93493 1.90246 1.90433 1.89282 1.89417 2.06075 2.02143 2.20082 3.02919 0.87648 -1.05529 -1.18324 2.95296 0.76708 1.26407 -1.85826 -2.86649 0.29437 -0.72222 2.43864 -2.99511 -0.88651 1.17936 3.11641 -0.00414 -0.04808 3.11455 -1.05152 1.06588 -3.13336 -3.11880 -1.00141 1.08253 1.00912 3.12652 -1.07273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.000993 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.984172e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 4 5 6 6 6 7 7 7 8 8 8 2 3 4 9 7 16 9 9 15 17 8 10 11 12 13 14 1.5962 1.489 1.6052 1.8726 1.4752 0.9712 1.2321 1.3322 1.0139 1.0118 1.5089 1.0918 1.091 1.0925 1.0924 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 9 9 15 2 2 2 8 8 10 7 7 7 12 12 13 1 1 5 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 9 4 9 9 7 16 15 17 17 8 10 11 10 11 11 12 13 14 13 14 14 5 6 6 111.3031 108.2944 105.4441 111.8462 115.5209 103.8645 124.8714 115.8416 119.7106 121.1963 119.08 107.2227 108.1757 107.7762 111.869 112.0619 109.5508 110.8221 110.8643 109.0026 109.1099 108.4506 108.5278 118.0715 115.8197 126.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 3 9 2 2 3 3 4 4 1 1 1 15 15 17 17 2 2 2 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 4 4 4 9 9 9 9 9 9 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 7 7 7 16 16 16 5 6 5 6 5 6 8 10 11 1 5 1 5 12 13 14 12 13 14 12 13 173.5672 50.2283 -60.4535 -67.8024 169.1872 43.9436 72.4312 -106.4623 -164.2317 16.8748 -41.3735 139.7329 -171.6433 -50.8312 67.5369 178.5621 -0.2296 -2.7668 178.4415 -60.2448 61.0733 -179.5254 -178.69 -57.3718 62.0295 57.823 179.1412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0139128011 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 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2127,-.7288,-.2926;-1.2339,-.0647,-.2714;.4412,-1.4835,-1.5448;.3719,-1.6425,1.0031;1.5274,1.1079,1.1357;1.9623,1.1694,-1.0907;-1.8567,.4972,.9068;-2.9478,1.4354,.4637;1.3775,.6864,-.0038;-2.2594,-.3204,1.5063;-1.1202,1.0308,1.5093;-2.548,2.267,-.1163;-3.7032,.9228,-.1315;-3.4398,1.8474,1.3447;2.5952,1.9545,-1.0189;.4964,-1.1872,1.849;1.8285,.7535,-1.9993; 0.000000 1.591838 0.000000 1.479856 2.537824 0.000000 1.593437 2.586916 2.553829 0.000000 2.672426 3.313580 3.883342 2.986222 0.000000 2.702152 3.522857 3.091650 3.849761 2.269292 0.000000 2.687685 1.446252 3.900478 3.090937 3.446433 4.362020 0.000000 3.904324 2.393320 4.902973 4.558948 4.537184 5.157147 1.505626 0.000000 1.855474 2.730386 2.821300 2.729227 1.224160 1.325447 3.365253 4.414426 0.000000 3.084392 2.068059 4.237321 2.987390 4.064136 5.175583 1.090798 2.154846 4.064527 0.000000 2.849402 2.093758 4.252882 3.102985 2.674950 4.035003 1.090997 2.144067 2.940456 1.767292 0.000000 4.077635 2.681035 5.004250 5.006284 4.418165 4.743163 2.157993 1.089873 4.233261 3.067647 2.491914 0.000000 4.252982 2.663150 4.996405 4.947167 5.385156 5.751504 2.160747 1.089863 5.087806 2.512457 3.062052 1.772479 0.000000 4.759967 3.336696 5.874159 5.179222 5.026286 5.964347 2.126242 1.089881 5.135368 2.473589 2.464658 1.762273 1.761627 0.000000 3.661149 4.392974 4.091015 4.687214 2.549290 1.010944 5.064754 5.761267 2.030127 5.926069 4.587929 5.231180 6.443789 6.482185 0.000000 2.208360 2.958027 3.407116 0.968594 2.615237 4.042830 3.043397 4.545270 2.778374 2.909197 2.765555 5.006273 5.100175 4.995706 4.743396 0.000000 2.778667 3.610175 2.671239 4.108184 3.169263 1.008186 4.700165 5.416976 2.046933 5.491130 4.591468 4.998985 5.840970 6.335033 1.729590 4.511101 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4613,-.7355,-.0721;-1.0406,-.4369,-.5072;1.1388,-1.6206,-1.0455;.4525,-1.3472,1.3992;1.0005,1.5779,1.1524;1.9697,1.3531,-.8871;-2.0372,.1582,.3555;-3.1345,.722,-.5075;1.2279,.942,.1314;-2.4192,-.6145,1.024;-1.592,.9462,.9648;-2.7629,1.5109,-1.1613;-3.6034,-.049,-1.1185;-3.9032,1.1531,.1338;2.4049,2.2652,-.861;.2696,-.7359,2.1279;2.1524,.7663,-1.6863; 1.7582370 1.0959899 0.9297234 -77.19254 -19.17182 -19.16701 -19.12628 -19.10927 -14.35702 -10.30291 -10.23132 -10.15882 -6.67644 -4.83936 -4.83773 -4.83633 -1.10536 -1.07143 -1.05418 -0.99882 -0.93750 -0.77393 -0.67951 -0.63786 -0.61593 -0.58450 -0.55349 -0.52220 -0.48677 -0.46725 -0.46204 -0.44392 -0.42396 -0.41360 -0.39508 -0.38424 -0.37764 -0.35741 -0.35179 -0.33522 -0.32213 -0.30331 -0.28097 -0.03419 -0.00148 0.01827 0.02179 0.02510 0.04994 0.05343 0.05726 0.06268 0.06923 0.07530 0.08139 0.08976 0.10044 0.10468 0.11265 0.11465 0.12010 0.13053 0.13482 0.14140 0.14654 0.15928 0.16345 0.17278 0.17494 0.19230 0.20191 0.20894 0.21370 0.21677 0.22842 0.24385 0.24604 0.24823 0.26097 0.26507 0.27402 0.27951 0.28299 0.28331 0.29134 0.29685 0.30239 0.31247 0.31498 0.32347 0.34558 0.34662 0.35930 0.37668 0.38738 0.40782 0.41119 0.43241 0.44689 0.46059 0.48839 0.52568 0.52720 0.54863 0.56206 0.57523 0.60224 0.62183 0.63633 0.64774 0.65363 0.66592 0.68532 0.70774 0.72288 0.73843 0.76164 0.78446 0.79928 0.81941 0.84053 0.85488 0.87210 0.90516 0.92758 0.95588 0.98408 0.99626 1.02802 1.04676 1.07369 1.09625 1.11671 1.13106 1.14066 1.14603 1.15259 1.16150 1.17318 1.20232 1.22332 1.23289 1.24699 1.24930 1.26620 1.32302 1.37523 1.41136 1.45885 1.47122 1.49375 1.52627 1.53616 1.55379 1.56252 1.60770 1.62939 1.63955 1.64865 1.66465 1.69449 1.71409 1.72203 1.73807 1.74342 1.75662 1.76056 1.79445 1.83733 1.84504 1.87231 1.90633 1.93280 2.01530 2.06502 2.08543 2.11335 2.13411 2.18400 2.26549 2.27956 2.33174 2.35789 2.41480 2.45408 2.47777 2.50322 2.54632 2.55848 2.57934 2.58633 2.62458 2.63501 2.67350 2.74932 2.77576 2.79103 2.80742 2.82517 2.84411 2.85936 2.87841 2.89561 2.90529 2.91007 2.93414 2.95371 2.97132 3.00306 3.06585 3.07403 3.09411 3.10198 3.12002 3.17260 3.25828 3.29561 3.33102 3.42502 3.45646 3.58247 3.59035 3.79046 3.81710 3.82517 3.83049 3.85644 3.90117 3.98618 4.23621 4.72943 4.83058 4.98251 4.99435 5.00196 5.03539 5.04115 5.06620 5.12540 5.17953 5.21359 5.46376 5.49310 5.72110 7.24590 13.95034 13.96219 14.14042 23.84256 23.86034 23.97906 35.61368 49.85729 49.89462 49.91074 49.97326 163.34469 1-A. -1.7964 5.0010 0.9019 5.3898 -49.7233 -70.1945 -59.3391 8.0117 -7.2299 -11.6972 10.0290 -10.4422 0.4132 8.0117 -7.2299 -11.6972 2.5893 21.1155 11.1805 -0.8725 23.5868 -7.0514 3.1677 3.2676 -7.5652 -16.6226 -933.6208 -516.7463 -268.3328 48.4770 -40.5949 55.7184 -39.7465 -21.1764 -30.7277 -229.3269 -207.0032 -157.7375 -30.3621 -17.0994 13.8727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1533,-.6342,-.4177;-1.2277,.1624,-.3385;.3205,-1.297,-1.7406;.1951,-1.6913,.7896;1.5605,.9688,1.209;2.2273,1.0513,-.9763;-1.7578,.8128,.8748;-3.1641,1.262,.5627;1.4752,.6134,.0324;-1.7344,.0858,1.6889;-1.1036,1.652,1.1158;-3.1699,1.9709,-.2685;-3.7978,.409,.3097;-3.5832,1.7573,1.4428;2.9465,1.7445,-.8027;.2558,-1.3127,1.6819;2.1084,.6902,-1.9139; 0.000000 1.596243 0.000000 1.489042 2.547996 0.000000 1.605219 2.594869 2.563761 0.000000 2.682522 3.289224 3.920647 3.019350 0.000000 2.730281 3.624011 3.120043 3.843212 2.286261 0.000000 2.723399 1.475215 3.951045 3.176806 3.338776 4.400509 0.000000 3.944862 2.402303 4.898533 4.478587 4.777606 5.610688 1.508867 0.000000 1.872573 2.765230 2.850689 2.742962 1.232080 1.332226 3.346941 4.714351 0.000000 2.918769 2.091168 4.230281 2.773010 3.444744 4.871356 1.091760 2.166986 3.650178 0.000000 3.026261 2.085519 4.345512 3.601536 2.751893 3.978993 1.091037 2.168805 2.983749 1.783121 0.000000 4.225198 2.654720 5.002822 5.084719 5.056092 5.520503 2.154549 1.092473 4.848744 3.073391 2.507529 0.000000 4.150782 2.662119 4.906577 4.537080 5.462047 6.194235 2.154994 1.092366 5.284301 2.502862 3.074720 1.779928 0.000000 4.810624 3.356373 5.890749 5.157049 5.209035 6.333398 2.132264 1.093388 5.374497 2.504541 2.503286 1.773437 1.774211 0.000000 3.688976 4.488005 4.126295 4.680896 2.563202 1.013856 5.080656 6.279883 2.035087 5.556114 4.482500 6.143877 6.964744 6.905057 0.000000 2.208863 2.908427 3.423103 0.971210 2.670403 4.067101 3.037149 4.424651 2.813842 2.432421 3.310316 5.130456 4.612943 4.921402 4.770732 0.000000 2.795530 3.726862 2.678720 4.079343 3.182827 1.011763 4.768593 5.853179 2.048130 5.302079 4.518968 5.675183 6.317216 6.693299 1.746050 4.513673 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4041,-.7354,.0105;-1.0612,-.3515,-.4932;.9925,-1.8246,-.8169;.3131,-1.145,1.5599;1.1001,1.6956,.9058;2.2616,1.0227,-.9449;-1.968,.5904,.1899;-3.307,.5012,-.4998;1.363,.8729,.0271;-2.0317,.3006,1.2406;-1.5326,1.5878,.112;-3.2194,.7723,-1.5545;-3.7177,-.5081,-.423;-4.0015,1.1964,-.0203;2.7986,1.8806,-1.0049;.0929,-.4268,2.1755;2.4346,.2863,-1.6168; 1.8473287 1.0383268 0.8860564 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 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= 254 RedAO= T EigKep= 5.95D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 -7.06764915e-01 1.96752702e+00 3.54826411e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 15 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 -0.000196043 0.002374203 0.002575812 0.000336676 -0.002898165 -0.007533936 0.000984958 -0.005417793 -0.009088974 0.000097213 -0.005726767 0.003106012 0.000913403 0.004455645 0.013091166 0.004222352 0.003526286 -0.006542269 -0.006875758 0.005327501 0.011569216 -0.002545900 0.001964647 -0.000877033 0.000254847 -0.003100153 -0.004971165 0.000320599 -0.002021550 -0.000611993 0.002722189 -0.000134121 -0.001088082 0.001695835 0.000781596 -0.001315630 -0.000534676 -0.001903268 -0.001355749 -0.000958817 0.000722521 0.002322791 0.001334292 0.002180733 0.001358861 -0.000452563 0.002113499 0.001577635 -0.001318608 -0.002244814 -0.002216663 0.013091166 0.003988496 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -816.435372871483 -816.435394606695 -0.000021735212 -816.435394548157 0.000000058538 -816.435394890404 -0.000000342247 -816.435394899904 -0.000000009500 -816.435394901774 -0.000000001870 -816.435394901878 -0.000000000103 -816.435394901910 -0.000000000033 -816.435394902 8 8.141247329182e+02 -3.132296062838e+03 8.993300685560e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324477349 LenY= 11324407739 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) PT4576.600S 2024-09-11T17:30:36.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.835109 -0.202174 -0.508128 -0.407145 -0.397115 -0.325340 -0.175818 -0.530517 -0.181396 0.200180 0.192474 0.158197 0.159740 0.168872 0.337755 0.350664 0.324642 -0.00000 -77.19462 -19.17158 -19.16665 -19.12778 -19.11028 -14.35944 -10.30631 -10.23433 -10.16141 -6.67767 -4.84059 -4.83900 -4.83768 -1.09969 -1.06746 -1.04840 -0.99530 -0.93614 -0.77320 -0.67565 -0.63711 -0.61174 -0.58133 -0.55130 -0.51967 -0.48861 -0.46633 -0.45715 -0.44196 -0.42070 -0.41724 -0.39317 -0.38321 -0.37274 -0.36040 -0.35115 -0.33543 -0.32317 -0.30391 -0.28208 -0.03665 -0.00213 0.01741 0.02090 0.02427 0.04921 0.05480 0.05654 0.06216 0.06584 0.07437 0.08319 0.08633 0.09661 0.10696 0.11174 0.11296 0.12177 0.12573 0.13208 0.14057 0.15399 0.15738 0.16118 0.16652 0.17573 0.19277 0.19518 0.20386 0.21155 0.22105 0.22833 0.23888 0.24270 0.24897 0.25906 0.26471 0.27173 0.27609 0.27911 0.28368 0.28492 0.30050 0.30663 0.30731 0.31614 0.32099 0.32530 0.34468 0.35543 0.37628 0.38561 0.40411 0.41288 0.43123 0.45007 0.45809 0.49777 0.52985 0.53401 0.54131 0.55810 0.56680 0.59707 0.61312 0.63141 0.64586 0.65864 0.66180 0.68235 0.69612 0.71422 0.72340 0.75002 0.77951 0.79873 0.82621 0.83390 0.84874 0.87239 0.88897 0.92684 0.95469 0.98335 1.00347 1.02052 1.04234 1.07231 1.09219 1.11523 1.13044 1.13753 1.14698 1.14811 1.16147 1.16294 1.18806 1.22226 1.23599 1.24401 1.26105 1.27474 1.31801 1.37012 1.41145 1.46226 1.46412 1.48966 1.51659 1.53905 1.55039 1.55830 1.60090 1.61679 1.62997 1.64163 1.66763 1.69975 1.70455 1.70938 1.72198 1.75152 1.75306 1.76900 1.78161 1.83169 1.84027 1.87520 1.90737 1.93427 2.01394 2.04874 2.08108 2.09779 2.11055 2.17774 2.25723 2.26720 2.33324 2.35314 2.41473 2.45004 2.46826 2.49559 2.54946 2.55714 2.58248 2.58364 2.62501 2.63963 2.65943 2.73964 2.76968 2.79746 2.79946 2.81393 2.83768 2.85019 2.86804 2.88293 2.89558 2.91063 2.92252 2.94614 2.97004 3.01475 3.05571 3.06930 3.08031 3.08421 3.10906 3.16314 3.23891 3.29422 3.32113 3.41180 3.44035 3.56393 3.57756 3.78408 3.81218 3.81886 3.82267 3.85286 3.89590 3.96096 4.21569 4.72282 4.81121 4.96771 4.99141 4.99891 5.03361 5.03862 5.06604 5.12198 5.17254 5.20218 5.45495 5.45672 5.71141 7.23589 13.93362 13.96323 14.12572 23.82210 23.84436 23.96660 35.59911 49.85319 49.88568 49.91277 49.97074 163.33184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.877007 -0.243204 -0.487931 -0.433323 -0.415586 -0.320346 -0.200427 -0.523402 -0.166128 0.202200 0.200820 0.160250 0.161601 0.171658 0.337757 0.352599 0.326458 -0.00000 -4.37831473e-01 2.11959576e+00 1.00691729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1129 5.3875 0.2559 5.5072 -46.0225 -74.5988 -57.6172 4.6915 -9.0128 -8.6060 13.3903 -15.1859 1.7956 4.6915 -9.0128 -8.6060 16.6083 18.4078 10.4820 -7.2248 25.0470 -15.1233 5.6613 5.8627 -6.0878 -13.6553 -976.4148 -536.8789 -244.3657 44.8238 -62.5930 38.2090 -37.7353 -25.8369 -10.4639 -241.8645 -209.9272 -152.3539 -29.4437 -16.4965 8.0355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -816.4353949 6.372E-9 1.327E-5 7.7134902,-4.8637815,-2.8497087,1.741764,-9.325002,-8.7498945 C01 [X(C3H8N1O4P1)] 0.1259922 1.8741894 1.0798433 -0.000015788 -0.000000286 0.000005682 0.000002403 -0.000000350 0.000015338 -0.000019847 -0.000016159 -0.000000223 0.000009655 0.000001426 0.000004818 0.000009903 0.000002236 -0.000016692 0.000001858 -0.000021259 -0.000026518 0.000008283 0.000000451 0.000003353 0.000000279 0.000013520 0.000019328 -0.000003010 0.000001307 -0.000025403 0.000011422 0.000012914 0.000012853 0.000010409 0.000007147 -0.000001661 0.000000119 0.000001095 0.000013308 0.000002213 0.000006521 0.000026614 0.000012776 0.000011877 0.000016593 -0.000009927 -0.000010033 -0.000033944 0.000001883 0.000006725 0.000007800 -0.000022632 -0.000017132 -0.000021245 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1533,-.6342,-.4177;-1.2277,.1624,-.3385;.3205,-1.297,-1.7406;.1951,-1.6913,.7896;1.5605,.9688,1.209;2.2273,1.0513,-.9763;-1.7578,.8128,.8748;-3.1641,1.262,.5627;1.4752,.6134,.0324;-1.7344,.0858,1.6889;-1.1036,1.652,1.1158;-3.1699,1.9709,-.2685;-3.7978,.409,.3097;-3.5832,1.7573,1.4428;2.9465,1.7445,-.8027;.2558,-1.3127,1.6819;2.1084,.6902,-1.9139; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization fosamine CONF21 water EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] 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 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1533,-.6342,-.4177;-1.2277,.1624,-.3385;.3205,-1.297,-1.7406;.1951,-1.6913,.7896;1.5605,.9688,1.209;2.2273,1.0513,-.9763;-1.7578,.8128,.8748;-3.1641,1.262,.5627;1.4752,.6134,.0324;-1.7344,.0858,1.6889;-1.1036,1.652,1.1158;-3.1699,1.9709,-.2685;-3.7978,.409,.3097;-3.5832,1.7573,1.4428;2.9465,1.7445,-.8027;.2558,-1.3127,1.6819;2.1084,.6902,-1.9139; Optimization fosamine CONF21 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 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 1 1 1 1 2 4 5 6 6 6 7 7 7 8 8 8 2 3 4 9 7 16 9 9 15 17 8 10 11 12 13 14 1.5962 1.489 1.6052 1.8726 1.4752 0.9712 1.2321 1.3322 1.0139 1.0118 1.5089 1.0918 1.091 1.0925 1.0924 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 9 9 15 2 2 2 8 8 10 7 7 7 12 12 13 1 1 5 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 9 4 9 9 7 16 15 17 17 8 10 11 10 11 11 12 13 14 13 14 14 5 6 6 111.3031 108.2944 105.4441 111.8462 115.5209 103.8645 124.8714 115.8416 119.7106 121.1963 119.08 107.2227 108.1757 107.7762 111.869 112.0619 109.5508 110.8221 110.8643 109.0026 109.1099 108.4506 108.5278 118.0715 115.8197 126.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 9 2 3 9 2 2 3 3 4 4 1 1 1 15 15 17 17 2 2 2 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 4 4 4 9 9 9 9 9 9 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 16 16 16 5 6 5 6 5 6 8 10 11 1 5 1 5 12 13 14 12 13 14 12 13 14 173.5672 50.2283 -60.4535 -67.8024 169.1872 43.9436 72.4312 -106.4623 -164.2317 16.8748 -41.3735 139.7329 -171.6433 -50.8312 67.5369 178.5621 -0.2296 -2.7668 178.4415 -60.2448 61.0733 -179.5254 -178.69 -57.3718 62.0295 57.823 179.1412 -61.4575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00192 0.00210 0.00280 0.00533 0.00574 0.00626 0.01605 0.03340 0.04269 0.04407 0.04465 0.06279 0.07986 0.08020 0.09528 0.10242 0.10276 0.11940 0.12249 0.12390 0.12521 0.13178 0.13846 0.14463 0.15637 0.16476 0.17681 0.19104 0.24653 0.25900 0.27229 0.31637 0.33483 0.33647 0.33659 0.33923 0.34316 0.34916 0.41650 0.44990 0.46103 0.48391 0.50328 0.58740 0.74525 Angle between quadratic step and forces= 61.75 degrees. 1 2 0.00066591 0.00000036 0.00000033 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.01646 2.81388 3.03343 3.53865 2.78775 1.83532 2.32829 2.51754 1.91591 1.91196 2.85135 2.06313 2.06176 2.06448 2.06427 2.06620 1.94261 1.89009 1.84035 1.95208 2.01622 1.81278 2.17942 2.02182 2.08934 2.11527 2.07834 1.87139 1.88802 1.88105 1.95248 1.95585 1.91202 1.93421 1.93495 1.90245 1.90433 1.89282 1.89417 2.06074 2.02144 2.20083 3.02932 0.87665 -1.05511 -1.18337 2.95287 0.76696 1.26416 -1.85812 -2.86638 0.29452 -0.72210 2.43880 -2.99574 -0.88717 1.17874 3.11650 -0.00401 -0.04829 3.11439 -1.05147 1.06593 -3.13331 -3.11873 -1.00133 1.08262 1.00920 3.12660 -1.07264 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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 -0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 0.00009 -0.00005 -0.00008 -0.00005 0.00006 0.00019 0.00009 -0.00001 -0.00002 0.00006 -0.00001 -0.00002 0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00012 -0.00011 -0.00019 0.00177 0.00170 0.00177 -0.00033 -0.00045 -0.00034 -0.00046 -0.00043 -0.00055 -0.00083 -0.00084 -0.00084 -0.00043 -0.00056 0.00068 0.00055 -0.00024 -0.00027 -0.00027 -0.00021 -0.00024 -0.00024 -0.00020 -0.00023 -0.00024 -0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 0.00009 -0.00005 -0.00008 -0.00005 0.00006 0.00019 0.00009 -0.00001 -0.00002 0.00006 -0.00001 -0.00002 0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00012 -0.00011 -0.00019 0.00177 0.00170 0.00177 -0.00033 -0.00045 -0.00034 -0.00046 -0.00043 -0.00055 -0.00083 -0.00084 -0.00084 -0.00043 -0.00056 0.00068 0.00055 -0.00024 -0.00027 -0.00027 -0.00021 -0.00024 -0.00024 -0.00020 -0.00023 -0.00024 3.01642 2.81389 3.03343 3.53864 2.78772 1.83533 2.32830 2.51754 1.91591 1.91195 2.85136 2.06313 2.06176 2.06447 2.06427 2.06620 1.94265 1.89018 1.84029 1.95201 2.01617 1.81284 2.17961 2.02191 2.08933 2.11525 2.07839 1.87138 1.88800 1.88109 1.95249 1.95585 1.91201 1.93420 1.93492 1.90247 1.90432 1.89285 1.89417 2.06074 2.02144 2.20082 3.02920 0.87654 -1.05530 -1.18161 2.95458 0.76873 1.26383 -1.85857 -2.86673 0.29406 -0.72253 2.43825 -2.99657 -0.88801 1.17790 3.11606 -0.00457 -0.04761 3.11494 -1.05171 1.06567 -3.13358 -3.11894 -1.00156 1.08237 1.00900 3.12637 -1.07287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001709 0.000666 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.883783e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 4 5 6 6 6 7 7 7 8 8 8 2 3 4 9 7 16 9 9 15 17 8 10 11 12 13 14 1.5962 1.489 1.6052 1.8726 1.4752 0.9712 1.2321 1.3322 1.0139 1.0118 1.5089 1.0918 1.091 1.0925 1.0924 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 9 9 15 2 2 2 8 8 10 7 7 7 12 12 13 1 1 5 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 9 4 9 9 7 16 15 17 17 8 10 11 10 11 11 12 13 14 13 14 14 5 6 6 111.3031 108.2944 105.4441 111.8462 115.5209 103.8645 124.8714 115.8416 119.7106 121.1963 119.08 107.2227 108.1757 107.7762 111.869 112.0619 109.5508 110.8221 110.8643 109.0026 109.1099 108.4506 108.5278 118.0715 115.8197 126.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 3 9 2 2 3 3 4 4 1 1 1 15 15 17 17 2 2 2 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 4 4 4 9 9 9 9 9 9 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 7 7 7 16 16 16 5 6 5 6 5 6 8 10 11 1 5 1 5 12 13 14 12 13 14 12 13 173.5672 50.2283 -60.4535 -67.8024 169.1872 43.9436 72.4312 -106.4623 -164.2317 16.8748 -41.3735 139.7329 -171.6433 -50.8312 67.5369 178.5621 -0.2296 -2.7668 178.4415 -60.2448 61.0733 -179.5254 -178.69 -57.3718 62.0295 57.823 179.1412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 263 A 254 A 254 402 263 40 40 602.4083341652 17 17 17 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 -0.0138816174 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.596243 0.000000 1.489042 2.547996 0.000000 1.605219 2.594869 2.563761 0.000000 2.682522 3.289224 3.920647 3.019350 0.000000 2.730281 3.624011 3.120043 3.843212 2.286261 0.000000 2.723399 1.475215 3.951045 3.176806 3.338776 4.400509 0.000000 3.944862 2.402303 4.898533 4.478587 4.777606 5.610688 1.508867 0.000000 1.872573 2.765230 2.850689 2.742962 1.232080 1.332226 3.346941 4.714351 0.000000 2.918769 2.091168 4.230281 2.773010 3.444744 4.871356 1.091760 2.166986 3.650178 0.000000 3.026261 2.085519 4.345512 3.601536 2.751893 3.978993 1.091037 2.168805 2.983749 1.783121 0.000000 4.225198 2.654720 5.002822 5.084719 5.056092 5.520503 2.154549 1.092473 4.848744 3.073391 2.507529 0.000000 4.150782 2.662119 4.906577 4.537080 5.462047 6.194235 2.154994 1.092366 5.284301 2.502862 3.074720 1.779928 0.000000 4.810624 3.356373 5.890749 5.157049 5.209035 6.333398 2.132264 1.093388 5.374497 2.504541 2.503286 1.773437 1.774211 0.000000 3.688976 4.488005 4.126295 4.680896 2.563202 1.013856 5.080656 6.279883 2.035087 5.556114 4.482500 6.143877 6.964744 6.905057 0.000000 2.208863 2.908427 3.423103 0.971210 2.670403 4.067101 3.037149 4.424651 2.813842 2.432421 3.310316 5.130456 4.612943 4.921402 4.770732 0.000000 2.795530 3.726862 2.678720 4.079343 3.182827 1.011763 4.768593 5.853179 2.048130 5.302079 4.518968 5.675183 6.317216 6.693299 1.746050 4.513673 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4041,-.7354,.0105;-1.0612,-.3515,-.4932;.9925,-1.8246,-.8169;.3131,-1.145,1.5599;1.1001,1.6956,.9058;2.2616,1.0227,-.9449;-1.968,.5904,.1899;-3.307,.5012,-.4998;1.363,.8729,.0271;-2.0317,.3006,1.2406;-1.5326,1.5878,.112;-3.2194,.7723,-1.5545;-3.7177,-.5081,-.423;-4.0015,1.1964,-.0203;2.7986,1.8806,-1.0049;.0929,-.4268,2.1755;2.4346,.2863,-1.6168; 1.8473287 1.0383268 0.8860564 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= 254 RedAO= T EigKep= 5.95D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.435394901913 -816.435394902 1 8.141247399478e+02 -3.132296075440e+03 8.993300741283e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324477349 LenY= 11324407739 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5256 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=533619560. 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= 32385 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.59D-14 1.85D-09 XBig12= 5.41D+01 2.91D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.59D-14 1.85D-09 XBig12= 6.46D+00 4.98D-01. 51 vectors produced by pass 2 Test12= 1.59D-14 1.85D-09 XBig12= 7.93D-02 2.73D-02. 51 vectors produced by pass 3 Test12= 1.59D-14 1.85D-09 XBig12= 5.95D-04 3.09D-03. 51 vectors produced by pass 4 Test12= 1.59D-14 1.85D-09 XBig12= 1.20D-06 1.58D-04. 39 vectors produced by pass 5 Test12= 1.59D-14 1.85D-09 XBig12= 1.97D-09 5.12D-06. 10 vectors produced by pass 6 Test12= 1.59D-14 1.85D-09 XBig12= 2.81D-12 3.02D-07. 3 vectors produced by pass 7 Test12= 1.59D-14 1.85D-09 XBig12= 4.13D-15 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 307 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.248 -1.682 107.371 -11.450 9.376 106.978 104.798 -4.185 107.882 -13.695 12.945 112.287 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1751S 2024-09-11T17:34:17.000 -77.19462 -19.17158 -19.16665 -19.12778 -19.11028 -14.35944 -10.30631 -10.23433 -10.16141 -6.67767 -4.84059 -4.83900 -4.83768 -1.09969 -1.06746 -1.04840 -0.99530 -0.93614 -0.77320 -0.67565 -0.63711 -0.61174 -0.58133 -0.55130 -0.51967 -0.48861 -0.46633 -0.45715 -0.44196 -0.42070 -0.41724 -0.39317 -0.38321 -0.37274 -0.36040 -0.35115 -0.33543 -0.32317 -0.30391 -0.28208 -0.03665 -0.00213 0.01741 0.02090 0.02427 0.04921 0.05480 0.05654 0.06216 0.06584 0.07437 0.08319 0.08633 0.09661 0.10696 0.11174 0.11296 0.12177 0.12573 0.13208 0.14057 0.15399 0.15738 0.16118 0.16652 0.17573 0.19277 0.19518 0.20386 0.21155 0.22105 0.22833 0.23888 0.24270 0.24897 0.25906 0.26471 0.27173 0.27609 0.27911 0.28368 0.28492 0.30050 0.30663 0.30731 0.31614 0.32099 0.32530 0.34468 0.35543 0.37628 0.38561 0.40411 0.41288 0.43123 0.45007 0.45809 0.49777 0.52985 0.53401 0.54131 0.55810 0.56680 0.59707 0.61312 0.63141 0.64586 0.65864 0.66180 0.68235 0.69612 0.71422 0.72340 0.75002 0.77951 0.79873 0.82621 0.83390 0.84874 0.87239 0.88897 0.92684 0.95469 0.98335 1.00347 1.02052 1.04234 1.07231 1.09219 1.11523 1.13044 1.13753 1.14698 1.14811 1.16147 1.16294 1.18806 1.22226 1.23599 1.24401 1.26105 1.27474 1.31801 1.37012 1.41145 1.46226 1.46412 1.48966 1.51659 1.53905 1.55039 1.55830 1.60090 1.61679 1.62997 1.64163 1.66763 1.69975 1.70455 1.70938 1.72198 1.75152 1.75306 1.76900 1.78161 1.83169 1.84027 1.87520 1.90737 1.93427 2.01394 2.04874 2.08108 2.09779 2.11055 2.17774 2.25723 2.26720 2.33324 2.35314 2.41473 2.45004 2.46826 2.49559 2.54946 2.55714 2.58248 2.58364 2.62501 2.63963 2.65943 2.73964 2.76968 2.79746 2.79946 2.81393 2.83768 2.85019 2.86804 2.88293 2.89558 2.91063 2.92252 2.94614 2.97004 3.01475 3.05571 3.06930 3.08031 3.08421 3.10906 3.16314 3.23891 3.29422 3.32113 3.41180 3.44035 3.56393 3.57756 3.78408 3.81218 3.81886 3.82267 3.85286 3.89590 3.96096 4.21569 4.72282 4.81121 4.96771 4.99141 4.99890 5.03361 5.03862 5.06604 5.12198 5.17254 5.20218 5.45495 5.45672 5.71141 7.23589 13.93362 13.96323 14.12572 23.82210 23.84436 23.96660 35.59911 49.85319 49.88568 49.91277 49.97074 163.33184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.877009 -0.243205 -0.487933 -0.433324 -0.415587 -0.320347 -0.200428 -0.523402 -0.166127 0.202200 0.200820 0.160250 0.161601 0.171658 0.337757 0.352599 0.326458 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 P O O O O N C C C 0.877009 -0.243205 -0.487933 -0.080725 -0.415587 0.343868 0.202593 -0.029894 -0.166127 0.00000 -4.37832475e-01 2.11959763e+00 1.00692428e-01 1.09248461e+02 -1.68241351e+00 1.07370592e+02 -1.14500663e+01 9.37552735e+00 1.06978171e+02 -35.5571 -9.1548 -0.0015 0.0013 0.0023 13.4756 45.3040 64.6849 81.8332 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.8477 64.3856 81.4821 140.6614 176.6529 190.6641 262.8366 292.5032 311.0726 335.6844 384.5184 396.7528 405.6742 460.4121 494.3581 551.8317 677.7524 708.8223 766.3185 837.6304 858.6692 964.9966 1001.1572 1020.5609 1100.3562 1120.6845 1168.6692 1215.4786 1330.1159 1361.0986 1400.2934 1431.0760 1463.6638 1480.0528 1503.9632 1589.2550 1654.8371 3036.4334 3063.6069 3102.6982 3107.3888 3127.7504 3521.7359 3649.3151 3735.1084 4.0908 2.9336 2.7153 4.4146 6.0867 4.8532 1.2210 2.3053 8.4891 4.9270 2.2207 1.2421 2.2926 5.9480 7.0040 1.3932 3.6741 3.4184 4.3620 1.0962 11.9154 5.7840 1.8681 1.4911 1.7963 2.1068 1.5120 9.9717 1.0959 3.7043 1.2314 1.2236 1.0364 1.0691 1.0875 1.3224 7.4194 1.0348 1.0574 1.1057 1.1013 1.1104 1.0457 1.1071 1.0662 0.0048 0.0072 0.0106 0.0515 0.1119 0.1039 0.0497 0.1162 0.4840 0.3271 0.1935 0.1152 0.2223 0.7429 1.0085 0.2500 0.9944 1.0119 1.5092 0.4532 5.1762 3.1734 1.1032 0.9150 1.2815 1.5590 1.2167 8.6799 1.1423 4.0433 1.4226 1.4765 1.3081 1.3798 1.4493 1.9680 11.9710 5.6211 5.8471 6.2714 6.2656 6.4001 7.6415 8.6868 8.7642 28.6455 10.3500 7.1951 25.6089 52.5915 7.9756 7.5043 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-152.3539 -29.4437 -16.4965 8.0355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -816.4353949 7.333E-9 1.327E-5 0.1266521 0.1377358 -816.2976591 -816.2967149 -816.3459565 7.7134954,-4.8637829,-2.8497125,1.7417627,-9.3249994,-8.7498995 C01 [X(C3H8N1O4P1)] 0.1259918 1.8741908 1.0798449 2.9786172 -0.3936281 -0.3093821 -0.3975319 2.9048313 0.1111338 -0.130159 -0.0638843 3.0992844 -1.9272342 0.5855424 0.4231174 0.673892 -1.2229813 -0.368271 0.5199306 -0.3895807 -1.1913658 -1.0802187 -0.0292105 0.02774 -0.0341737 -1.2610327 -0.4334011 0.0166338 -0.4154603 -1.5767472 -0.9196568 -0.015972 0.0173499 -0.006664 -1.1946972 0.3991791 0.0011344 0.6010183 -1.4424841 -0.7575747 -0.2569297 -0.2081059 -0.2001473 -0.7821751 -0.5256624 0.0787949 -0.2494954 -2.0323415 -0.9793688 -0.1111219 0.6828698 -0.2465736 -0.7056523 0.4887831 0.3129304 0.1206159 -1.287121 0.7338095 -0.2383883 -0.3126293 -0.3222983 0.6521652 0.2753309 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105.7060107|3.8600745|98.5989017|-7.5918959|6.3417504|119.292311 -0.000015714 -0.000000023 0.000005852 0.000002486 -0.000000448 0.000015301 -0.000019887 -0.000016212 -0.000000231 0.000009621 0.000001416 0.000004717 0.000009909 0.000002223 -0.000016803 0.000001834 -0.000021249 -0.000026467 0.000008305 0.000000442 0.000003343 0.000000258 0.000013521 0.000019328 -0.000003106 0.000001178 -0.000025395 0.000011420 0.000012917 0.000012860 0.000010407 0.000007148 -0.000001657 0.000000120 0.000001098 0.000013303 0.000002216 0.000006522 0.000026615 0.000012777 0.000011876 0.000016593 -0.000009909 -0.000010020 -0.000033950 0.000001889 0.000006737 0.000007845 -0.000022625 -0.000017127 -0.000021253 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1533,-.6342,-.4177;-1.2277,.1624,-.3385;.3205,-1.297,-1.7406;.1951,-1.6913,.7896;1.5605,.9688,1.209;2.2273,1.0513,-.9763;-1.7578,.8128,.8748;-3.1641,1.262,.5627;1.4752,.6134,.0324;-1.7344,.0858,1.6889;-1.1036,1.652,1.1158;-3.1699,1.9709,-.2685;-3.7978,.409,.3097;-3.5832,1.7573,1.4428;2.9465,1.7445,-.8027;.2558,-1.3127,1.6819;2.1084,.6902,-1.9139; Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] 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 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1533,-.6342,-.4177;-1.2277,.1624,-.3385;.3205,-1.297,-1.7406;.1951,-1.6913,.7896;1.5605,.9688,1.209;2.2273,1.0513,-.9763;-1.7578,.8128,.8748;-3.1641,1.262,.5627;1.4752,.6134,.0324;-1.7344,.0858,1.6889;-1.1036,1.652,1.1158;-3.1699,1.9709,-.2685;-3.7978,.409,.3097;-3.5832,1.7573,1.4428;2.9465,1.7445,-.8027;.2558,-1.3127,1.6819;2.1084,.6902,-1.9139; 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 fosamine CONF21 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 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 263 A 254 A 254 402 263 40 40 602.4083341652 17 17 17 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 -0.0138816174 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.596243 0.000000 1.489042 2.547996 0.000000 1.605219 2.594869 2.563761 0.000000 2.682522 3.289224 3.920647 3.019350 0.000000 2.730281 3.624011 3.120043 3.843212 2.286261 0.000000 2.723399 1.475215 3.951045 3.176806 3.338776 4.400509 0.000000 3.944862 2.402303 4.898533 4.478587 4.777606 5.610688 1.508867 0.000000 1.872573 2.765230 2.850689 2.742962 1.232080 1.332226 3.346941 4.714351 0.000000 2.918769 2.091168 4.230281 2.773010 3.444744 4.871356 1.091760 2.166986 3.650178 0.000000 3.026261 2.085519 4.345512 3.601536 2.751893 3.978993 1.091037 2.168805 2.983749 1.783121 0.000000 4.225198 2.654720 5.002822 5.084719 5.056092 5.520503 2.154549 1.092473 4.848744 3.073391 2.507529 0.000000 4.150782 2.662119 4.906577 4.537080 5.462047 6.194235 2.154994 1.092366 5.284301 2.502862 3.074720 1.779928 0.000000 4.810624 3.356373 5.890749 5.157049 5.209035 6.333398 2.132264 1.093388 5.374497 2.504541 2.503286 1.773437 1.774211 0.000000 3.688976 4.488005 4.126295 4.680896 2.563202 1.013856 5.080656 6.279883 2.035087 5.556114 4.482500 6.143877 6.964744 6.905057 0.000000 2.208863 2.908427 3.423103 0.971210 2.670403 4.067101 3.037149 4.424651 2.813842 2.432421 3.310316 5.130456 4.612943 4.921402 4.770732 0.000000 2.795530 3.726862 2.678720 4.079343 3.182827 1.011763 4.768593 5.853179 2.048130 5.302079 4.518968 5.675183 6.317216 6.693299 1.746050 4.513673 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4041,-.7354,.0105;-1.0612,-.3515,-.4932;.9925,-1.8246,-.8169;.3131,-1.145,1.5599;1.1001,1.6956,.9058;2.2616,1.0227,-.9449;-1.968,.5904,.1899;-3.307,.5012,-.4998;1.363,.8729,.0271;-2.0317,.3006,1.2406;-1.5326,1.5878,.112;-3.2194,.7723,-1.5545;-3.7177,-.5081,-.423;-4.0015,1.1964,-.0203;2.7986,1.8806,-1.0049;.0929,-.4268,2.1755;2.4346,.2863,-1.6168; 1.8473287 1.0383268 0.8860564 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= 254 RedAO= T EigKep= 5.95D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.435394901930 -816.435394901910 0.000000000020 -816.435394902 2 8.141247350016e+02 -3.132296066999e+03 8.993300706330e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324477349 LenY= 11324407739 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. PT53.300S 2024-09-11T17:34:24.000 -77.19462 -19.17158 -19.16665 -19.12778 -19.11028 -14.35944 -10.30631 -10.23433 -10.16141 -6.67767 -4.84059 -4.83900 -4.83768 -1.09969 -1.06746 -1.04840 -0.99530 -0.93614 -0.77320 -0.67565 -0.63711 -0.61174 -0.58133 -0.55130 -0.51967 -0.48861 -0.46633 -0.45715 -0.44196 -0.42070 -0.41724 -0.39317 -0.38321 -0.37274 -0.36040 -0.35115 -0.33543 -0.32317 -0.30391 -0.28208 -0.03665 -0.00213 0.01741 0.02090 0.02427 0.04921 0.05480 0.05654 0.06216 0.06584 0.07437 0.08319 0.08633 0.09661 0.10696 0.11174 0.11296 0.12177 0.12573 0.13208 0.14057 0.15399 0.15738 0.16118 0.16652 0.17573 0.19277 0.19518 0.20386 0.21155 0.22105 0.22833 0.23888 0.24270 0.24897 0.25906 0.26471 0.27173 0.27609 0.27911 0.28368 0.28492 0.30050 0.30663 0.30731 0.31614 0.32099 0.32530 0.34468 0.35543 0.37628 0.38561 0.40411 0.41288 0.43123 0.45007 0.45809 0.49777 0.52985 0.53401 0.54131 0.55810 0.56680 0.59707 0.61312 0.63141 0.64586 0.65864 0.66180 0.68235 0.69612 0.71422 0.72340 0.75002 0.77951 0.79873 0.82621 0.83390 0.84874 0.87239 0.88897 0.92684 0.95469 0.98335 1.00347 1.02052 1.04234 1.07231 1.09219 1.11523 1.13044 1.13753 1.14698 1.14811 1.16147 1.16294 1.18806 1.22226 1.23599 1.24401 1.26105 1.27474 1.31801 1.37012 1.41145 1.46226 1.46412 1.48966 1.51659 1.53905 1.55039 1.55830 1.60090 1.61679 1.62997 1.64163 1.66763 1.69975 1.70455 1.70938 1.72198 1.75152 1.75306 1.76900 1.78161 1.83169 1.84027 1.87520 1.90737 1.93427 2.01394 2.04874 2.08108 2.09779 2.11055 2.17774 2.25723 2.26720 2.33324 2.35314 2.41473 2.45004 2.46826 2.49559 2.54946 2.55714 2.58248 2.58364 2.62501 2.63963 2.65943 2.73964 2.76968 2.79746 2.79946 2.81393 2.83768 2.85019 2.86804 2.88293 2.89558 2.91063 2.92252 2.94614 2.97004 3.01475 3.05571 3.06930 3.08031 3.08421 3.10906 3.16314 3.23891 3.29422 3.32113 3.41180 3.44035 3.56393 3.57756 3.78408 3.81218 3.81886 3.82267 3.85286 3.89590 3.96096 4.21569 4.72282 4.81121 4.96771 4.99141 4.99890 5.03361 5.03862 5.06604 5.12198 5.17254 5.20218 5.45495 5.45672 5.71141 7.23589 13.93362 13.96323 14.12572 23.82210 23.84436 23.96660 35.59911 49.85319 49.88568 49.91277 49.97074 163.33184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.877008 -0.243204 -0.487932 -0.433323 -0.415586 -0.320347 -0.200428 -0.523402 -0.166127 0.202200 0.200820 0.160250 0.161601 0.171658 0.337757 0.352599 0.326458 -0.00000 -1.1129 5.3875 0.2559 5.5072 -46.0225 -74.5988 -57.6172 4.6915 -9.0128 -8.6060 13.3903 -15.1859 1.7956 4.6915 -9.0128 -8.6060 16.6083 18.4078 10.4820 -7.2248 25.0469 -15.1233 5.6613 5.8627 -6.0878 -13.6553 -976.4148 -536.8790 -244.3657 44.8238 -62.5930 38.2090 -37.7353 -25.8369 -10.4639 -241.8645 -209.9272 -152.3539 -29.4437 -16.4965 8.0355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction fosamine CONF21water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.4353949 RMSD=8.021e-09 Dipole=0.125992,1.8741899,1.0798439 Quadrupole=7.7134926,-4.8637822,-2.8497104,1.7417636,-9.3250011,-8.7498964 PG=C01 [X(C3H8N1O4P1)] 0 0.153313627 -0.6342106248 -0.4176697394 0 -1.2276564597 0.1624400174 -0.3385342826 0 0.3204663022 -1.2969900016 -1.7405563153 0 0.1950910121 -1.6913320178 0.7895909285 0 1.5605060467 0.9687777805 1.2090324403 0 2.2272853721 1.0513256949 -0.9762782211 0 -1.7578346812 0.8128484731 0.874782918 0 -3.1640907655 1.2619999183 0.5627145528 0 1.4752188783 0.6133988936 0.0324046872 0 -1.7343825799 0.0857524715 1.6888604149 0 -1.1035867752 1.6520311969 1.115808702 0 -3.1698931574 1.9708527666 -0.2685448642 0 -3.7978390688 0.4089885163 0.3097356777 0 -3.583192809 1.7573003036 1.4427874784 0 2.9465292721 1.7444892671 -0.8027368149 0 0.2558174643 -1.3127204682 1.6818995453 0 2.1084033743 0.6901644698 -1.9138786676 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] 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 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1533,-.6342,-.4177;-1.2277,.1624,-.3385;.3205,-1.297,-1.7406;.1951,-1.6913,.7896;1.5605,.9688,1.209;2.2273,1.0513,-.9763;-1.7578,.8128,.8748;-3.1641,1.262,.5627;1.4752,.6134,.0324;-1.7344,.0858,1.6889;-1.1036,1.652,1.1158;-3.1699,1.9709,-.2685;-3.7978,.409,.3097;-3.5832,1.7573,1.4428;2.9465,1.7445,-.8027;.2558,-1.3127,1.6819;2.1084,.6902,-1.9139; 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 fosamine CONF21 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 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 263 A 254 A 254 402 263 40 40 602.4083341652 17 17 17 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 -0.0138816174 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.596243 0.000000 1.489042 2.547996 0.000000 1.605219 2.594869 2.563761 0.000000 2.682522 3.289224 3.920647 3.019350 0.000000 2.730281 3.624011 3.120043 3.843212 2.286261 0.000000 2.723399 1.475215 3.951045 3.176806 3.338776 4.400509 0.000000 3.944862 2.402303 4.898533 4.478587 4.777606 5.610688 1.508867 0.000000 1.872573 2.765230 2.850689 2.742962 1.232080 1.332226 3.346941 4.714351 0.000000 2.918769 2.091168 4.230281 2.773010 3.444744 4.871356 1.091760 2.166986 3.650178 0.000000 3.026261 2.085519 4.345512 3.601536 2.751893 3.978993 1.091037 2.168805 2.983749 1.783121 0.000000 4.225198 2.654720 5.002822 5.084719 5.056092 5.520503 2.154549 1.092473 4.848744 3.073391 2.507529 0.000000 4.150782 2.662119 4.906577 4.537080 5.462047 6.194235 2.154994 1.092366 5.284301 2.502862 3.074720 1.779928 0.000000 4.810624 3.356373 5.890749 5.157049 5.209035 6.333398 2.132264 1.093388 5.374497 2.504541 2.503286 1.773437 1.774211 0.000000 3.688976 4.488005 4.126295 4.680896 2.563202 1.013856 5.080656 6.279883 2.035087 5.556114 4.482500 6.143877 6.964744 6.905057 0.000000 2.208863 2.908427 3.423103 0.971210 2.670403 4.067101 3.037149 4.424651 2.813842 2.432421 3.310316 5.130456 4.612943 4.921402 4.770732 0.000000 2.795530 3.726862 2.678720 4.079343 3.182827 1.011763 4.768593 5.853179 2.048130 5.302079 4.518968 5.675183 6.317216 6.693299 1.746050 4.513673 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4041,-.7354,.0105;-1.0612,-.3515,-.4932;.9925,-1.8246,-.8169;.3131,-1.145,1.5599;1.1001,1.6956,.9058;2.2616,1.0227,-.9449;-1.968,.5904,.1899;-3.307,.5012,-.4998;1.363,.8729,.0271;-2.0317,.3006,1.2406;-1.5326,1.5878,.112;-3.2194,.7723,-1.5545;-3.7177,-.5081,-.423;-4.0015,1.1964,-.0203;2.7986,1.8806,-1.0049;.0929,-.4268,2.1755;2.4346,.2863,-1.6168; 1.8473287 1.0383268 0.8860564 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= 254 RedAO= T EigKep= 5.95D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.435394901930 -816.435394901905 0.000000000025 -816.435394902 2 8.141247350016e+02 -3.132296066999e+03 8.993300706330e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324477349 LenY= 11324407739 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 5.1412 241.16 0.0043 0.000 40 41 0.69883 -816.246459871 2 Singlet-A 6.7150 184.64 0.0464 0.000 39 41 0.41001 40 42 0.55004 3 Singlet-A 6.8081 182.11 0.0674 0.000 38 41 0.44640 39 41 0.36063 40 42 -0.37279 40 43 0.11556 4 Singlet-A 6.9079 179.48 0.0278 0.000 38 41 0.52767 39 41 -0.34647 40 42 0.20518 40 43 -0.18549 5 Singlet-A 7.1734 172.84 0.0190 0.000 37 41 0.64319 40 43 0.24895 6 Singlet-A 7.3278 169.20 0.0042 0.000 39 42 0.67193 39 43 0.16667 7 Singlet-A 7.3910 167.75 0.2023 0.000 40 43 0.21895 40 44 0.64552 8 Singlet-A 7.4603 166.19 0.0840 0.000 36 41 0.13569 37 41 -0.20230 39 41 -0.21298 40 43 0.55007 40 44 -0.21678 9 Singlet-A 7.5147 164.99 0.0103 0.000 35 41 -0.27618 36 41 0.59614 37 41 0.14785 10 Singlet-A 7.6898 161.23 0.0209 0.000 35 41 0.15721 36 41 0.14376 38 42 -0.12367 40 44 0.10362 40 45 0.62450 PT1188.400S 2024-09-11T17:36:54.000 -77.19462 -19.17158 -19.16665 -19.12778 -19.11028 -14.35944 -10.30631 -10.23433 -10.16141 -6.67767 -4.84059 -4.83900 -4.83768 -1.09969 -1.06746 -1.04840 -0.99530 -0.93614 -0.77320 -0.67565 -0.63711 -0.61174 -0.58133 -0.55130 -0.51967 -0.48861 -0.46633 -0.45715 -0.44196 -0.42070 -0.41724 -0.39317 -0.38321 -0.37274 -0.36040 -0.35115 -0.33543 -0.32317 -0.30391 -0.28208 -0.03665 -0.00213 0.01741 0.02090 0.02427 0.04921 0.05480 0.05654 0.06216 0.06584 0.07437 0.08319 0.08633 0.09661 0.10696 0.11174 0.11296 0.12177 0.12573 0.13208 0.14057 0.15399 0.15738 0.16118 0.16652 0.17573 0.19277 0.19518 0.20386 0.21155 0.22105 0.22833 0.23888 0.24270 0.24897 0.25906 0.26471 0.27173 0.27609 0.27911 0.28368 0.28492 0.30050 0.30663 0.30731 0.31614 0.32099 0.32530 0.34468 0.35543 0.37628 0.38561 0.40411 0.41288 0.43123 0.45007 0.45809 0.49777 0.52985 0.53401 0.54131 0.55810 0.56680 0.59707 0.61312 0.63141 0.64586 0.65864 0.66180 0.68235 0.69612 0.71422 0.72340 0.75002 0.77951 0.79873 0.82621 0.83390 0.84874 0.87239 0.88897 0.92684 0.95469 0.98335 1.00347 1.02052 1.04234 1.07231 1.09219 1.11523 1.13044 1.13753 1.14698 1.14811 1.16147 1.16294 1.18806 1.22226 1.23599 1.24401 1.26105 1.27474 1.31801 1.37012 1.41145 1.46226 1.46412 1.48966 1.51659 1.53905 1.55039 1.55830 1.60090 1.61679 1.62997 1.64163 1.66763 1.69975 1.70455 1.70938 1.72198 1.75152 1.75306 1.76900 1.78161 1.83169 1.84027 1.87520 1.90737 1.93427 2.01394 2.04874 2.08108 2.09779 2.11055 2.17774 2.25723 2.26720 2.33324 2.35314 2.41473 2.45004 2.46826 2.49559 2.54946 2.55714 2.58248 2.58364 2.62501 2.63963 2.65943 2.73964 2.76968 2.79746 2.79946 2.81393 2.83768 2.85019 2.86804 2.88293 2.89558 2.91063 2.92252 2.94614 2.97004 3.01475 3.05571 3.06930 3.08031 3.08421 3.10906 3.16314 3.23891 3.29422 3.32113 3.41180 3.44035 3.56393 3.57756 3.78408 3.81218 3.81886 3.82267 3.85286 3.89590 3.96096 4.21569 4.72282 4.81121 4.96771 4.99141 4.99890 5.03361 5.03862 5.06604 5.12198 5.17254 5.20218 5.45495 5.45672 5.71141 7.23589 13.93362 13.96323 14.12572 23.82210 23.84436 23.96660 35.59911 49.85319 49.88568 49.91277 49.97074 163.33184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.877008 -0.243204 -0.487932 -0.433323 -0.415586 -0.320347 -0.200428 -0.523402 -0.166127 0.202200 0.200820 0.160250 0.161601 0.171658 0.337757 0.352599 0.326458 -0.00000 -1.1129 5.3875 0.2559 5.5072 -46.0225 -74.5988 -57.6172 4.6915 -9.0128 -8.6060 13.3903 -15.1859 1.7956 4.6915 -9.0128 -8.6060 16.6083 18.4078 10.4820 -7.2248 25.0469 -15.1233 5.6613 5.8627 -6.0878 -13.6553 -976.4148 -536.8790 -244.3657 44.8238 -62.5930 38.2090 -37.7353 -25.8369 -10.4639 -241.8645 -209.9272 -152.3539 -29.4437 -16.4965 8.0355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum fosamine CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.4353949 RMSD=8.021e-09 PG=C01 [X(C3H8N1O4P1)] 0 0.153313627 -0.6342106248 -0.4176697394 0 -1.2276564597 0.1624400174 -0.3385342826 0 0.3204663022 -1.2969900016 -1.7405563153 0 0.1950910121 -1.6913320178 0.7895909285 0 1.5605060467 0.9687777805 1.2090324403 0 2.2272853721 1.0513256949 -0.9762782211 0 -1.7578346812 0.8128484731 0.874782918 0 -3.1640907655 1.2619999183 0.5627145528 0 1.4752188783 0.6133988936 0.0324046872 0 -1.7343825799 0.0857524715 1.6888604149 0 -1.1035867752 1.6520311969 1.115808702 0 -3.1698931574 1.9708527666 -0.2685448642 0 -3.7978390688 0.4089885163 0.3097356777 0 -3.583192809 1.7573003036 1.4427874784 0 2.9465292721 1.7444892671 -0.8027368149 0 0.2558174643 -1.3127204682 1.6818995453 0 2.1084033743 0.6901644698 -1.9138786676 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] 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 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1533,-.6342,-.4177;-1.2277,.1624,-.3385;.3205,-1.297,-1.7406;.1951,-1.6913,.7896;1.5605,.9688,1.209;2.2273,1.0513,-.9763;-1.7578,.8128,.8748;-3.1641,1.262,.5627;1.4752,.6134,.0324;-1.7344,.0858,1.6889;-1.1036,1.652,1.1158;-3.1699,1.9709,-.2685;-3.7978,.409,.3097;-3.5832,1.7573,1.4428;2.9465,1.7445,-.8027;.2558,-1.3127,1.6819;2.1084,.6902,-1.9139; 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 fosamine CONF21 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 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 485 A 431 A 431 624 485 40 40 602.4083341652 17 17 17 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 -0.0138816174 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.596243 0.000000 1.489042 2.547996 0.000000 1.605219 2.594869 2.563761 0.000000 2.682522 3.289224 3.920647 3.019350 0.000000 2.730281 3.624011 3.120043 3.843212 2.286261 0.000000 2.723399 1.475215 3.951045 3.176806 3.338776 4.400509 0.000000 3.944862 2.402303 4.898533 4.478587 4.777606 5.610688 1.508867 0.000000 1.872573 2.765230 2.850689 2.742962 1.232080 1.332226 3.346941 4.714351 0.000000 2.918769 2.091168 4.230281 2.773010 3.444744 4.871356 1.091760 2.166986 3.650178 0.000000 3.026261 2.085519 4.345512 3.601536 2.751893 3.978993 1.091037 2.168805 2.983749 1.783121 0.000000 4.225198 2.654720 5.002822 5.084719 5.056092 5.520503 2.154549 1.092473 4.848744 3.073391 2.507529 0.000000 4.150782 2.662119 4.906577 4.537080 5.462047 6.194235 2.154994 1.092366 5.284301 2.502862 3.074720 1.779928 0.000000 4.810624 3.356373 5.890749 5.157049 5.209035 6.333398 2.132264 1.093388 5.374497 2.504541 2.503286 1.773437 1.774211 0.000000 3.688976 4.488005 4.126295 4.680896 2.563202 1.013856 5.080656 6.279883 2.035087 5.556114 4.482500 6.143877 6.964744 6.905057 0.000000 2.208863 2.908427 3.423103 0.971210 2.670403 4.067101 3.037149 4.424651 2.813842 2.432421 3.310316 5.130456 4.612943 4.921402 4.770732 0.000000 2.795530 3.726862 2.678720 4.079343 3.182827 1.011763 4.768593 5.853179 2.048130 5.302079 4.518968 5.675183 6.317216 6.693299 1.746050 4.513673 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4041,-.7354,.0105;-1.0612,-.3515,-.4932;.9925,-1.8246,-.8169;.3131,-1.145,1.5599;1.1001,1.6956,.9058;2.2616,1.0227,-.9449;-1.968,.5904,.1899;-3.307,.5012,-.4998;1.363,.8729,.0271;-2.0317,.3006,1.2406;-1.5326,1.5878,.112;-3.2194,.7723,-1.5545;-3.7177,-.5081,-.423;-4.0015,1.1964,-.0203;2.7986,1.8806,-1.0049;.0929,-.4268,2.1755;2.4346,.2863,-1.6168; 1.8473287 1.0383268 0.8860564 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= 431 RedAO= T EigKep= 4.25D-05 NBF= 431 NBsUse= 431 1.00D-06 EigRej= -1.00D+00 NBFU= 431 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= 485 485 485 485 485 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.438119950067 -816.498674639196 -0.060554689128 -816.498357193305 0.000317445891 -816.499828904258 -0.001471710953 -816.499898300412 -0.000069396154 -816.499902571488 -0.000004271076 -816.499903590952 -0.000001019465 -816.499903636720 -0.000000045768 -816.499903650650 -0.000000013930 -816.499903651051 -0.000000000401 -816.499903651122 -0.000000000070 -816.499903651 11 8.139050831984e+02 -3.132665707131e+03 8.998548538195e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324141917 LenY= 11323906207 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. PT868.800S 2024-09-11T17:38:43.000 -77.17803 -19.16948 -19.16518 -19.12539 -19.10745 -14.35704 -10.30130 -10.23213 -10.15986 -6.65731 -4.82057 -4.81899 -4.81767 -1.09190 -1.06211 -1.04283 -0.98693 -0.93273 -0.77067 -0.67045 -0.63418 -0.60699 -0.57700 -0.54766 -0.51601 -0.48706 -0.46341 -0.45379 -0.43970 -0.41875 -0.41528 -0.39185 -0.38237 -0.37181 -0.35868 -0.34962 -0.33406 -0.32238 -0.30270 -0.28030 -0.03562 -0.00215 0.01704 0.02072 0.02327 0.04745 0.05311 0.05536 0.06042 0.06477 0.07186 0.08180 0.08514 0.09451 0.10582 0.10949 0.11269 0.11980 0.12616 0.12997 0.13988 0.14967 0.15420 0.15909 0.16134 0.17182 0.18547 0.18762 0.19703 0.20483 0.21518 0.21975 0.23053 0.23311 0.23758 0.24557 0.24962 0.25657 0.26183 0.26622 0.27188 0.27679 0.28883 0.29014 0.29596 0.30525 0.30906 0.31082 0.31957 0.32837 0.33420 0.35040 0.35859 0.36481 0.37686 0.38777 0.39860 0.40697 0.41855 0.43888 0.46209 0.46741 0.47243 0.48415 0.49624 0.50056 0.50769 0.52531 0.52617 0.53737 0.54092 0.55957 0.57752 0.59961 0.60272 0.60930 0.61432 0.62950 0.63640 0.64543 0.66493 0.66906 0.67744 0.68743 0.69974 0.71248 0.72268 0.73082 0.73998 0.76235 0.77650 0.79121 0.80182 0.81162 0.82506 0.82825 0.83160 0.85489 0.86850 0.87771 0.89167 0.90441 0.90842 0.93017 0.93447 0.94872 0.96846 0.98149 0.99012 1.00468 1.01820 1.02279 1.03253 1.04563 1.05384 1.05536 1.06353 1.06747 1.08831 1.09204 1.10817 1.11951 1.13303 1.13727 1.14357 1.15137 1.16918 1.17495 1.18281 1.18431 1.21122 1.21461 1.21791 1.23593 1.24498 1.25650 1.25865 1.27533 1.28520 1.30384 1.32115 1.33261 1.34533 1.36214 1.38413 1.39518 1.40208 1.41014 1.41996 1.43823 1.46056 1.46368 1.48565 1.48799 1.50361 1.51021 1.52191 1.54055 1.56940 1.59173 1.63206 1.66231 1.67173 1.69298 1.71053 1.71392 1.73553 1.76846 1.79254 1.82126 1.84103 1.84924 1.86444 1.88864 1.90030 1.94038 1.95129 1.97723 2.00975 2.03494 2.04950 2.07727 2.10288 2.13503 2.14276 2.16359 2.19051 2.22430 2.23656 2.26376 2.28226 2.30786 2.32364 2.33741 2.36750 2.39642 2.45805 2.51760 2.58170 2.64296 2.65968 2.75251 2.76297 2.79050 2.84390 2.86855 2.87826 2.93113 2.94795 2.96405 2.98796 2.99949 3.03964 3.05458 3.07196 3.09242 3.09981 3.14452 3.18080 3.19558 3.21556 3.21648 3.22898 3.25462 3.27153 3.30005 3.32557 3.34208 3.36513 3.37927 3.44528 3.48583 3.49782 3.50244 3.51811 3.53362 3.53614 3.55301 3.56090 3.56948 3.59181 3.60704 3.62449 3.64054 3.65401 3.67622 3.68679 3.70404 3.71620 3.78712 3.81828 3.84311 3.87576 3.92799 3.93433 3.96650 3.98415 4.01794 4.05463 4.07751 4.08823 4.11058 4.14645 4.16761 4.23160 4.24654 4.27352 4.29716 4.30011 4.30522 4.31895 4.36714 4.38384 4.39516 4.49005 4.50737 4.52754 4.55429 4.57657 4.61616 4.63660 4.65249 4.66938 4.67303 4.69459 4.73080 4.74345 4.79490 4.81566 4.99700 5.03251 5.04034 5.06079 5.07949 5.08702 5.09800 5.13545 5.16207 5.17217 5.20970 5.22421 5.23689 5.25550 5.27080 5.29272 5.30251 5.33427 5.35966 5.40457 5.41902 5.43353 5.49015 5.50278 5.52670 5.53795 5.55974 5.57338 5.59580 5.62652 5.70066 5.71018 5.71583 5.74065 5.75196 5.76682 5.79879 5.84605 5.87703 5.91232 6.10753 6.24444 6.26141 6.27293 6.34439 6.37485 6.62768 6.87672 7.01580 7.16834 7.21390 7.21568 7.29172 7.42138 7.42360 7.48294 7.74812 7.81391 7.87137 7.95281 7.98742 8.21177 8.24742 8.34899 8.38595 10.20549 10.49841 10.70143 10.97207 11.20176 14.15953 14.23243 14.25326 14.34243 14.35989 14.36091 14.37032 14.38533 14.39351 14.40927 14.41103 14.43728 14.46611 14.48741 14.49828 14.64330 14.67618 14.77294 14.78060 14.88435 14.89530 15.03174 15.12523 24.22399 24.51378 25.07491 36.12589 50.02192 50.14509 50.16607 50.38339 164.41910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 1.172980 -0.630863 -0.644082 -0.544916 -0.768336 -0.690597 0.078380 -0.479447 0.820284 0.180509 0.189696 0.159044 0.159611 0.163056 0.241998 0.329316 0.263365 -0.00000 -1.1720 5.0736 0.1956 5.2109 -45.8686 -73.6936 -56.9867 4.5737 -8.7453 -8.6393 12.9810 -14.8440 1.8629 4.5737 -8.7453 -8.6393 16.8675 16.2995 10.7652 -6.7567 24.1123 -15.2196 5.7970 4.8841 -5.8819 -13.5251 -977.6998 -532.0230 -242.7589 44.8727 -61.5503 36.5742 -37.6103 -25.1231 -11.1550 -241.5793 -209.6588 -149.8637 -29.0665 -16.4508 7.6018 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-11T00:00:00.000 0 Single Point fosamine CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.4999037 RMSD=3.429e-09 Dipole=0.0693065,1.780846,1.0132765 Quadrupole=7.4650444,-4.5940306,-2.8710138,1.676977,-9.097809,-8.6834649 PG=C01 [X(C3H8N1O4P1)] 0 0.153313627 -0.6342106248 -0.4176697394 0 -1.2276564597 0.1624400174 -0.3385342826 0 0.3204663022 -1.2969900016 -1.7405563153 0 0.1950910121 -1.6913320178 0.7895909285 0 1.5605060467 0.9687777805 1.2090324403 0 2.2272853721 1.0513256949 -0.9762782211 0 -1.7578346812 0.8128484731 0.874782918 0 -3.1640907655 1.2619999183 0.5627145528 0 1.4752188783 0.6133988936 0.0324046872 0 -1.7343825799 0.0857524715 1.6888604149 0 -1.1035867752 1.6520311969 1.115808702 0 -3.1698931574 1.9708527666 -0.2685448642 0 -3.7978390688 0.4089885163 0.3097356777 0 -3.583192809 1.7573003036 1.4427874784 0 2.9465292721 1.7444892671 -0.8027368149 0 0.2558174643 -1.3127204682 1.6818995453 0 2.1084033743 0.6901644698 -1.9138786676