Gaussian 16 GINC-DEPAZ09 ALCAMI Optimization EPN CONF61 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 84 84 562 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H14NO4PS)] C1[X(C14H14NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.19286099999977 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0556,1.8272,-1.5506;1.7323,1.0561,-.3895;.2507,1.2343,-1.0851;1.5816,1.6942,1.0685;-4.5397,-2.5498,.1358;-4.9849,-.9551,1.4796;-4.2931,-1.4749,.6338;1.8469,-.6978,-.0295;-.8592,.5632,-.6388;2.5023,-1.5223,-.9401;1.2269,-1.2501,1.0922;1.9184,3.0662,1.3655;2.5341,-2.8932,-.7342;1.2613,-2.6214,1.2891;-1.1938,-.6478,-1.2316;-1.642,1.1093,.3685;1.9111,-3.443,.3772;-3.1033,-.7714,.1934;-2.3246,-1.3228,-.8151;-2.7769,.4395,.7863;.918,4.0524,.8171;2.9891,-1.0976,-1.8089;.7115,-.6273,1.8111;1.9517,3.1111,2.4525;2.9213,3.2748,.9887;3.0465,-3.5299,-1.4428;.7778,-3.048,2.1576;-.5745,-1.06,-2.0168;-1.3829,2.0589,.8149;1.9335,-4.5132,.5353;-2.5819,-2.2642,-1.2779;-3.3863,.8684,1.568;1.2091,5.0547,1.1335;.889,4.0482,-.2728;-.0859,3.864,1.1969; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488991/Gau-3895546.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488991/" 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 EPN CONF61 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 1.9219 1.6464 1.5987 1.7942 1.3717 1.4436 1.21 1.21 1.4507 1.3923 1.3955 1.3892 1.3877 1.3866 1.0827 1.3858 1.0818 1.5081 1.0884 1.0914 1.3877 1.0817 1.3888 1.0817 1.3812 1.0817 1.3824 1.0809 1.082 1.3884 1.3872 1.0801 1.08 1.0906 1.0903 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 108.7215 117.1149 118.0017 104.9042 104.361 102.3091 122.5369 123.0238 123.5542 118.2335 118.2122 118.5336 121.3198 120.0301 118.8519 120.0055 121.1284 119.943 120.2785 119.7784 119.6565 121.1935 119.1487 113.0689 104.584 108.9655 110.8854 111.0418 107.9898 120.0235 119.7036 120.2729 120.2464 119.5525 120.2011 119.6361 120.2687 120.095 119.4582 120.687 119.8453 120.0989 119.9712 119.9297 119.2058 119.1171 121.6761 118.9595 119.4559 121.5845 119.14 119.3099 121.5498 108.5638 112.2504 111.7966 107.4969 107.682 108.8585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 32 166.7995 -67.1716 40.038 26.8109 -93.8157 157.4741 -24.4919 159.4318 96.2649 -79.8115 -154.6112 29.3125 -93.3477 88.0047 73.3027 -165.9537 -50.6852 2.6572 -177.6955 -177.3682 2.2792 -175.8902 4.1949 0.2383 -179.6766 175.6614 -3.9091 -0.3569 -179.9274 -178.5773 1.2702 0.0546 179.9021 178.3788 -0.4944 -0.2374 -179.1106 0.1258 -179.8437 -179.9588 0.0716 0.1124 -179.826 179.6918 -0.2467 176.6118 -64.6984 57.9672 59.5185 178.2083 -59.1261 -60.5461 58.1437 -179.1907 -0.3711 179.7874 179.5983 -0.2432 0.2515 -179.9069 -179.8105 0.0311 -0.0742 -179.9887 -179.9219 0.1635 0.4347 -179.7834 179.3175 -0.9005 179.9216 -0.1657 0.2837 -179.8037 179.8957 0.1188 -0.4661 179.757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 583 A 562 A 896 583 2000.8719565230 35 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= 562 RedAO= T EigKep= 1.46D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 8.38D-07 NBFU= 561 Berny optimization. local minimum Step number 18 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00343 0.00564 0.00681 0.01133 0.01748 0.01893 0.01961 0.02136 0.02233 0.02236 0.02244 0.02251 0.02254 0.02259 0.02262 0.02269 0.02276 0.02287 0.02295 0.02302 0.02310 0.02319 0.02364 0.03691 0.05274 0.05479 0.05690 0.06020 0.08805 0.11051 0.11633 0.12221 0.13977 0.14068 0.15007 0.15946 0.15995 0.16000 0.16001 0.16001 0.16004 0.16008 0.16012 0.16040 0.16165 0.16530 0.19311 0.20856 0.21299 0.22001 0.22016 0.22026 0.22964 0.23154 0.23704 0.24047 0.24671 0.24959 0.25005 0.25480 0.26854 0.29180 0.31222 0.32240 0.34335 0.34756 0.34830 0.34860 0.34983 0.35145 0.35724 0.35756 0.35776 0.35784 0.35791 0.35863 0.35981 0.36080 0.36350 0.38125 0.42480 0.42770 0.42977 0.43418 0.43867 0.43912 0.46895 0.47579 0.47647 0.47785 0.47880 0.48093 0.48993 0.49452 0.50499 0.53102 0.92773 0.99953 -4.10794506e-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 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.68550 3.14753 3.03638 3.41534 2.62850 2.77432 2.32742 2.32741 2.76146 2.64580 2.64667 2.63453 2.63359 2.63065 2.04790 2.63243 2.04451 2.85977 2.05807 2.06266 2.63724 2.04783 2.63579 2.04796 2.61919 2.04437 2.62115 2.04198 2.04854 2.63674 2.63561 2.04228 2.04230 2.06728 2.06394 2.06309 1.89495 2.04602 2.07138 1.82918 1.81343 1.78176 2.13324 2.17146 2.14354 2.06965 2.06999 2.06947 2.11214 2.09927 2.06143 2.09537 2.12612 2.08959 2.09965 2.09395 2.08674 2.10089 2.09553 1.96065 1.80628 1.88761 1.94957 1.95235 1.90059 2.09583 2.08913 2.09822 2.09803 2.08715 2.09800 2.08218 2.08692 2.11400 2.07963 2.09259 2.11095 2.09691 2.09303 2.09324 2.07494 2.07526 2.13298 2.07165 2.10689 2.10462 2.07378 2.10551 2.10390 1.89357 1.94832 1.94101 1.88793 1.88902 1.90231 2.89108 -1.19266 0.67083 0.48120 -1.62070 2.77572 -0.65587 2.55833 1.44942 -1.61956 -2.93492 0.27929 -1.75775 1.40791 1.34157 -2.83597 -0.82163 -0.02250 3.12054 3.11813 -0.02201 -3.07098 0.06939 -0.00144 3.13892 3.06966 -0.06477 0.00191 -3.13252 -3.12174 0.03310 -0.00466 -3.13301 3.12245 -0.02405 0.00584 -3.14066 0.00101 -3.14102 -3.13936 0.00180 -0.00196 3.14151 3.13249 -0.00723 3.10533 -1.09913 1.02965 1.08449 -3.11997 -0.99119 -1.05110 1.02763 -3.12678 -0.00106 3.14012 3.14097 -0.00103 0.00154 -3.13964 3.14125 0.00006 -0.00120 -3.13444 3.12693 -0.00631 -0.00111 3.13967 -3.13774 0.00304 -3.13413 -0.00088 0.00597 3.13921 3.13530 -0.00548 -0.00480 3.13761 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 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0.00004 -0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00003 3.68548 3.14760 3.03638 3.41533 2.62846 2.77430 2.32743 2.32742 2.76148 2.64579 2.64667 2.63454 2.63359 2.63064 2.04790 2.63243 2.04451 2.85978 2.05807 2.06266 2.63723 2.04783 2.63579 2.04796 2.61919 2.04437 2.62115 2.04198 2.04854 2.63675 2.63560 2.04227 2.04229 2.06727 2.06394 2.06309 1.89495 2.04602 2.07140 1.82912 1.81345 1.78177 2.13325 2.17148 2.14349 2.06969 2.07000 2.06948 2.11212 2.09929 2.06147 2.09533 2.12612 2.08958 2.09965 2.09395 2.08673 2.10089 2.09554 1.96061 1.80629 1.88762 1.94957 1.95234 1.90060 2.09583 2.08914 2.09822 2.09803 2.08716 2.09800 2.08219 2.08690 2.11402 2.07964 2.09257 2.11097 2.09692 2.09303 2.09324 2.07495 2.07524 2.13300 2.07164 2.10691 2.10461 2.07377 2.10553 2.10388 1.89358 1.94831 1.94099 1.88794 1.88904 1.90230 2.89078 -1.19300 0.67050 0.48128 -1.62058 2.77583 -0.65546 2.55873 1.44986 -1.61913 -2.93452 0.27967 -1.75733 1.40833 1.34180 -2.83575 -0.82138 -0.02177 3.12128 3.11886 -0.02127 -3.07100 0.06938 -0.00145 3.13893 3.06967 -0.06474 0.00191 -3.13250 -3.12178 0.03308 -0.00470 -3.13303 3.12245 -0.02407 0.00584 -3.14068 0.00103 -3.14100 -3.13936 0.00180 -0.00195 3.14151 3.13248 -0.00724 3.10530 -1.09915 1.02961 1.08446 -3.11999 -0.99123 -1.05114 1.02760 -3.12683 -0.00107 3.14013 3.14096 -0.00103 0.00154 -3.13966 3.14126 0.00006 -0.00116 -3.13444 3.12696 -0.00632 -0.00108 3.13964 -3.13769 0.00303 -3.13413 -0.00084 0.00596 3.13924 3.13526 -0.00546 -0.00482 3.13764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001541 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.862780e-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 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 1.9503 1.6656 1.6068 1.8073 1.3909 1.4681 1.2316 1.2316 1.4613 1.4001 1.4006 1.3941 1.3936 1.3921 1.0837 1.393 1.0819 1.5133 1.0891 1.0915 1.3956 1.0837 1.3948 1.0837 1.386 1.0818 1.3871 1.0806 1.084 1.3953 1.3947 1.0807 1.0807 1.094 1.0922 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 108.5726 117.2283 118.6814 104.8041 103.902 102.0871 122.2254 124.4156 122.8159 118.5823 118.6018 118.572 121.0168 120.2795 118.1112 120.0561 121.8178 119.7245 120.3013 119.9742 119.5615 120.3723 120.0649 112.3368 103.492 108.1521 111.7021 111.8612 108.8957 120.082 119.6986 120.2194 120.2082 119.5851 120.2067 119.3003 119.5718 121.1235 119.1539 119.8967 120.9488 120.1443 119.9219 119.9338 118.8853 118.9036 122.211 118.6965 120.7161 120.5857 118.819 120.6366 120.5443 108.4937 111.6304 111.2117 108.1705 108.2329 108.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 165.6468 -68.3345 38.436 27.5708 -92.8593 159.0368 -37.5788 146.5814 83.0459 -92.7939 -168.1583 16.0019 -100.7118 80.6671 76.8664 -162.4893 -47.0761 -1.2889 178.7939 178.6559 -1.2613 -175.954 3.9757 -0.0825 179.8471 175.8786 -3.7109 0.1095 -179.48 -178.8626 1.8964 -0.2671 -179.508 178.9033 -1.3777 0.3345 -179.9465 0.0579 -179.9671 -179.872 0.103 -0.1122 179.9951 179.4786 -0.4141 177.9223 -62.9755 58.9946 62.1367 -178.7612 -56.7911 -60.2234 58.8788 -179.1511 -0.0608 179.9159 179.9642 -0.059 0.0883 -179.8884 179.9804 0.0036 -0.0689 -179.5901 179.1599 -0.3613 -0.0635 179.8899 -179.7794 0.1739 -179.5725 -0.0507 0.3418 179.8636 179.6395 -0.3139 -0.2748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0414680987 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0556,1.8272,-1.5506;1.7323,1.0561,-.3895;.2507,1.2343,-1.0851;1.5815,1.6942,1.0685;-4.5397,-2.5498,.1359;-4.9849,-.9551,1.4796;-4.2931,-1.4749,.6338;1.8469,-.6978,-.0294;-.8592,.5632,-.6388;2.5023,-1.5223,-.9401;1.2269,-1.2501,1.0922;1.9184,3.0662,1.3655;2.5341,-2.8932,-.7342;1.2613,-2.6214,1.2891;-1.1938,-.6478,-1.2316;-1.642,1.1093,.3685;1.9111,-3.4431,.3772;-3.1033,-.7714,.1934;-2.3246,-1.3228,-.8151;-2.7769,.4395,.7863;.918,4.0524,.8171;2.9891,-1.0976,-1.8089;.7115,-.6273,1.8111;1.9517,3.1111,2.4525;2.9213,3.2748,.9887;3.0465,-3.5299,-1.4428;.7778,-3.048,2.1576;-.5745,-1.06,-2.0169;-1.3829,2.059,.8149;1.9335,-4.5132,.5352;-2.5819,-2.2642,-1.2779;-3.3863,.8684,1.568;1.2091,5.0547,1.1335;.889,4.0482,-.2728;-.0859,3.864,1.1969; 0.000000 1.921888 0.000000 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3.928637 7.594298 6.322503 6.523411 5.164436 0.000000 3.122081 2.887004 3.465363 4.335560 7.541982 8.231637 7.292697 2.160037 4.054279 1.083702 3.411794 5.522736 2.149352 3.877471 3.903659 5.265950 3.397001 6.034812 5.035043 6.153919 6.260764 0.000000 4.718954 2.944969 3.686696 2.462743 6.457988 6.058142 5.692663 2.159719 3.505448 3.410507 1.081909 3.756053 3.878403 2.149679 4.158782 3.468033 3.397025 4.630686 4.686189 4.082154 4.717823 4.308014 0.000000 4.386948 3.531956 4.394969 2.021761 9.072755 8.142647 8.043381 4.552689 4.956515 5.860201 4.506972 1.089082 6.888783 5.786794 6.250425 4.609268 6.858192 6.837861 7.095728 5.698549 2.166829 6.236585 3.746245 0.000000 2.959872 2.887645 3.949811 2.084517 9.605297 9.002398 8.689792 4.293496 4.952122 5.357987 4.770072 1.091514 6.574194 6.106702 6.172755 5.061568 6.893059 7.333986 7.277050 6.359030 2.170644 5.440573 4.366639 1.774105 0.000000 5.505081 4.910659 5.409251 6.041573 7.400058 8.419704 7.435982 3.396250 5.469616 2.146392 3.880182 7.397799 1.083667 3.401141 4.883319 6.514786 2.155061 6.519466 5.496272 6.988634 8.275027 2.470398 4.962068 7.885236 7.440031 0.000000 6.540720 4.944385 5.554644 4.877386 6.300166 6.322311 5.884659 3.395288 5.079784 3.877503 2.146084 6.193299 3.401239 1.083733 5.092592 5.177474 2.154291 5.254878 5.183963 5.265562 7.181447 4.961203 2.470111 6.111724 6.694806 4.297965 0.000000 4.714664 3.630302 2.599443 4.787991 4.791653 5.676360 4.610909 3.370091 2.145374 3.233156 4.083548 5.996780 3.851392 4.585528 1.081835 3.406832 4.484256 3.385500 2.154411 3.885950 6.076818 3.247442 4.641302 6.740011 6.402693 4.280456 5.415258 0.000000 5.030565 3.386147 2.642543 2.831520 5.675037 4.788759 4.608988 4.133341 2.147338 5.294925 4.077997 3.400134 6.202119 5.206903 3.408015 1.080568 6.164796 3.384586 3.887624 2.152470 3.015959 5.709778 3.513776 3.761500 4.372133 7.150595 5.562954 4.286210 0.000000 6.845545 5.674453 6.221410 6.247936 6.792042 7.548702 6.782103 3.869850 5.883274 3.396406 3.397860 7.662499 2.152213 2.151650 5.402864 6.480679 1.084039 6.171900 5.563750 6.616402 8.644537 4.290724 4.290620 7.840150 7.938987 2.481731 2.480984 5.263438 7.094724 0.000000 7.054118 5.620105 4.534857 6.341028 2.425192 3.897652 2.673992 5.014634 3.386221 5.008484 5.080120 7.587287 5.065228 5.135603 2.149240 3.887917 5.127464 2.156249 1.080728 3.417982 7.567233 5.363903 5.476031 8.111388 8.233011 5.459063 5.573933 2.497228 4.968308 5.560802 0.000000 7.265809 5.460269 4.556683 5.018462 3.896680 2.424980 2.673063 5.553322 3.384760 6.533061 5.069700 5.745305 7.023062 5.693840 3.885129 2.149348 6.647909 2.155279 3.417799 1.080736 5.410818 7.131661 4.549184 5.858575 6.763627 7.917096 5.712308 4.966657 2.493495 7.319686 4.304286 0.000000 4.719891 4.376797 4.569032 3.403565 9.636343 8.669863 8.580120 5.957063 5.293054 7.123268 6.280664 2.130059 8.358539 7.656709 6.667693 4.947408 8.591346 7.331272 7.585017 6.123730 1.093957 7.204511 5.647124 2.498072 2.489356 9.265786 8.116513 7.138635 3.980962 9.639432 8.633201 6.263623 0.000000 3.530521 3.166968 3.001487 2.782449 8.509136 7.870889 7.567352 4.885498 3.886924 5.897984 5.477864 2.168308 7.194952 6.856644 5.190123 3.881000 7.607868 6.211818 6.233550 5.191645 1.092189 5.853119 5.078030 3.079779 2.527292 8.025064 7.480039 5.553003 3.158030 8.678000 7.232727 5.597385 1.770540 0.000000 4.799668 3.780502 3.596924 2.745650 7.935551 6.901096 6.847548 5.130962 3.926949 6.374772 5.264652 2.162776 7.500419 6.587524 5.315513 3.306003 7.592002 5.651268 6.054775 4.391761 1.091740 6.616935 4.567718 2.504524 3.079296 8.456845 6.975566 5.969944 2.276666 8.603180 7.127296 4.492806 1.770874 1.777908 0.000000 C14H14NO4PS 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7192,-.0906,-1.2572;-2.0588,-.1546,-.2361;-.8806,-.8547,-1.1825;-2.0624,-1.0168,1.1198;5.2588,.2681,-.5892;5.0308,-1.2996,.8833;4.57,-.5502,.0214;-1.3134,1.4,.3061;.4704,-.7821,-.8597;-1.3697,2.5048,-.5522;-.6164,1.4822,1.5181;-2.9336,-2.1725,1.3659;-.7305,3.689,-.1959;.0194,2.6718,1.8659;1.2566,.154,-1.53;1.0091,-1.6496,.0887;-.0359,3.773,1.0116;3.1446,-.6345,-.2895;2.6108,.2312,-1.2447;2.3633,-1.5762,.3797;-2.4545,-3.4168,.6501;-1.9068,2.4408,-1.4913;-.5649,.6268,2.1786;-2.8983,-2.2916,2.4478;-3.9495,-1.901,1.0731;-.7748,4.5439,-.8603;.5588,2.7358,2.8037;.7991,.8152,-2.2538;.371,-2.3638,.5891;.462,4.696,1.2859;3.2402,.9527,-1.7459;2.8057,-2.2362,1.1123;-3.1239,-4.2435,.9053;-2.4698,-3.2885,-.4344;-1.4437,-3.6872,.9617; 0.3826842 0.1862582 0.1490203 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= 576 576 576 576 576 MxSgAt= 35 MxSgA2= 35. 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= 562 RedAO= T EigKep= 1.55D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 8.53D-07 NBFU= 561 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= 577 575 576 576 577 MxSgAt= 35 MxSgA2= 35. 1 -9.64216554e-01 1.95130445e-01 1.07818967e+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 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010721376 0.006920567 -0.009397655 0.000779455 -0.006021285 0.002089106 0.002329261 0.006824586 -0.006050822 -0.002811206 -0.005570147 0.004208889 -0.007522879 -0.028244259 -0.012297545 -0.019009886 0.012405788 0.022126241 0.017325139 0.010175576 -0.006288484 0.000566453 0.000772336 0.000614404 -0.007617493 -0.003853838 0.002184755 0.002773210 0.000517842 -0.004906613 -0.002588657 0.002550136 0.004800603 0.003566581 0.010080169 0.005080881 0.002146554 -0.002494409 -0.003323453 -0.001796556 -0.001926129 0.003741950 0.000902384 -0.002726888 -0.004908111 -0.000939223 0.005387604 0.002250541 0.000000799 -0.005136563 0.001071358 0.003384781 0.001739686 -0.001320728 0.001099247 -0.004361900 -0.003909566 -0.000802342 0.004470574 0.004323215 -0.002728486 0.003057855 -0.001426168 0.000006115 0.000147791 -0.000393523 -0.000000813 0.001813966 -0.000602781 -0.000390568 -0.001297299 0.001147199 0.000692638 -0.000859535 -0.000544057 0.000648977 -0.000842679 -0.000947597 -0.000674901 -0.000596463 0.001201529 0.001441251 0.000964012 0.000250471 0.001862186 -0.000384291 -0.000481215 0.000026740 -0.001499076 0.000241418 -0.001749920 -0.000498285 0.001024972 -0.001702144 -0.001430733 0.000224321 0.001043973 0.002047007 0.000938757 0.000059994 -0.001063184 -0.001359633 -0.001042041 -0.001068531 0.000637342 0.028244259 0.005748184 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1637.42168065329 -1637.42168633962 -0.000005686338 -1637.42168639355 -0.000000053929 -1637.42168640147 -0.000000007915 -1637.42168640755 -0.000000006084 -1637.42168640766 -0.000000000110 -1637.42168640742 0.000000000241 -1637.42168640778 -0.000000000359 -1637.42168640770 0.000000000076 -1637.42168640759 0.000000000116 -1637.42168640756 0.000000000025 -1637.42168641 11 1.632694680810e+03 -7.825116752774e+03 2.568955879888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 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) PT128779.500S 2024-09-17T15:23:19.000 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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.375495 0.047992 0.047784 0.035687 -0.090670 -0.092762 -0.146154 0.063161 -0.021350 -0.094724 0.101116 -0.175562 -0.314005 -0.461497 0.052634 -0.110520 -0.160405 0.282078 -0.324408 -0.321936 -0.489198 0.189912 0.184344 0.189842 0.194982 0.170166 0.170061 0.190118 0.191516 0.171758 0.189865 0.189185 0.169897 0.182877 0.163710 -0.00000 -88.81525 -77.19094 -19.17661 -19.17658 -19.17585 -19.16371 -14.57112 -10.26668 -10.24603 -10.23215 -10.20835 -10.20816 -10.20262 -10.19764 -10.19750 -10.19257 -10.19225 -10.18690 -10.18455 -10.18436 -10.16028 -7.90323 -6.67406 -5.86772 -5.85986 -5.85971 -4.83710 -4.83562 -4.83312 -1.25161 -1.09333 -1.07571 -1.05406 -0.90022 -0.87448 -0.82217 -0.79109 -0.78222 -0.76357 -0.75901 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0.23673 0.23817 0.24241 0.24513 0.24938 0.25178 0.25361 0.25646 0.25840 0.26425 0.26816 0.27011 0.27336 0.27625 0.27664 0.28343 0.28400 0.28833 0.29111 0.29497 0.29930 0.30492 0.30681 0.31159 0.31449 0.31996 0.32262 0.32354 0.32479 0.32596 0.33442 0.33659 0.34570 0.34647 0.35696 0.36180 0.36386 0.36963 0.37102 0.38133 0.38298 0.38884 0.39597 0.39777 0.40812 0.41325 0.42253 0.42816 0.43541 0.44127 0.44832 0.46354 0.47081 0.48694 0.50132 0.51125 0.51855 0.52491 0.52579 0.53142 0.53852 0.54148 0.54448 0.55814 0.56029 0.56392 0.56644 0.57462 0.58074 0.58523 0.58996 0.59771 0.60701 0.60911 0.61509 0.62314 0.63684 0.64610 0.64653 0.64960 0.65479 0.66328 0.66524 0.67841 0.68356 0.69402 0.69808 0.69984 0.70499 0.71059 0.71449 0.71968 0.72140 0.72755 0.72940 0.73434 0.74473 0.75319 0.75694 0.76800 0.77025 0.77743 0.78315 0.79932 0.80281 0.81017 0.82505 0.83162 0.83320 0.83694 0.84600 0.85055 0.85358 0.85773 0.86498 0.87721 0.87876 0.88722 0.88811 0.89255 0.90170 0.90635 0.91419 0.92145 0.93174 0.93517 0.94257 0.95873 0.96530 0.98394 0.99573 1.00551 1.01298 1.01912 1.02358 1.03321 1.03865 1.04077 1.04886 1.05728 1.06365 1.06988 1.07939 1.08424 1.09712 1.10104 1.10328 1.11153 1.13003 1.13124 1.13923 1.16737 1.16996 1.17217 1.19221 1.19701 1.20502 1.22146 1.23745 1.24625 1.26694 1.27922 1.29714 1.30229 1.31514 1.33860 1.35793 1.36249 1.37514 1.40494 1.42107 1.44265 1.45465 1.47380 1.49236 1.51148 1.51875 1.52117 1.52940 1.53912 1.54357 1.55068 1.55794 1.56557 1.56813 1.57317 1.58026 1.58829 1.59390 1.60213 1.61509 1.62494 1.63303 1.64509 1.65013 1.65609 1.66133 1.67119 1.68471 1.68902 1.71123 1.71341 1.72605 1.73495 1.74483 1.75427 1.76558 1.77801 1.78119 1.78906 1.79163 1.80488 1.82912 1.83635 1.84987 1.85096 1.85828 1.87216 1.88415 1.88803 1.90338 1.91703 1.91816 1.92478 1.93343 1.93942 1.94453 1.95537 1.96012 1.97210 1.97780 1.98826 1.99686 2.00262 2.01431 2.03002 2.04316 2.05236 2.06265 2.06893 2.07800 2.08447 2.09404 2.10502 2.12820 2.13371 2.15348 2.19813 2.20708 2.24866 2.25005 2.28653 2.29297 2.30425 2.31124 2.32710 2.32951 2.35283 2.40616 2.41416 2.42599 2.43672 2.44543 2.47472 2.48036 2.49383 2.50815 2.51962 2.52642 2.59693 2.60612 2.62686 2.62848 2.64440 2.65626 2.66233 2.66463 2.68080 2.68757 2.70883 2.72529 2.73504 2.74828 2.75220 2.75419 2.76483 2.76773 2.77054 2.77622 2.77927 2.78732 2.79291 2.79657 2.80484 2.82037 2.83271 2.83508 2.83771 2.84872 2.85870 2.86877 2.87000 2.87142 2.87935 2.88247 2.88962 2.91603 2.93379 2.94272 2.94797 2.96155 2.98734 2.99225 3.03933 3.07138 3.09338 3.10415 3.11164 3.14612 3.17967 3.19634 3.21816 3.26657 3.27318 3.30478 3.31979 3.32405 3.34130 3.35724 3.37277 3.38894 3.41838 3.43870 3.49416 3.52237 3.53529 3.55372 3.61830 3.63000 3.65523 3.67392 3.75961 3.79776 3.81828 3.82154 3.82587 3.83303 3.84296 3.96768 3.99557 4.01133 4.04139 4.14247 4.14775 4.16038 4.16829 4.18192 4.23909 4.51580 4.71786 4.82637 4.83681 4.97306 4.99884 5.07711 5.08843 5.10925 5.15539 5.15727 5.21732 5.48499 5.63450 5.74866 6.23704 7.23059 7.99416 13.97684 14.07209 14.15297 17.36041 17.39766 17.52202 23.58669 23.61853 23.86511 23.91604 23.94392 23.95030 23.95806 23.99499 24.03025 24.05773 24.08775 24.10000 24.17668 24.18528 35.38439 49.87932 49.91915 49.96297 49.98386 163.36867 189.19382 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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.306678 -0.034734 0.003314 0.032824 -0.095531 -0.099493 -0.154191 0.666446 0.132753 -0.465131 -0.124636 -0.154096 -0.337405 -0.447895 0.024813 -0.072962 -0.148628 0.320607 -0.374085 -0.434905 -0.506717 0.193409 0.187806 0.193745 0.194588 0.172110 0.172810 0.187029 0.197851 0.173289 0.193757 0.192048 0.172616 0.178946 0.166327 -0.00000 -1.02438703e+00 1.22247796e-01 1.17009040e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6037 0.3107 2.9741 3.9650 -196.0443 -114.9257 -133.7345 10.7839 -12.8554 -7.6278 -47.8095 33.3091 14.5003 10.7839 -12.8554 -7.6278 -199.1383 11.3833 20.9860 -8.1116 -15.7586 19.7978 17.7851 7.5459 16.7791 30.7287 -7844.0361 -2529.8093 -975.0408 211.0231 -218.4174 114.5879 -69.7359 -41.4668 -35.2315 -1461.5554 -1200.4704 -600.6433 -16.7056 -7.8093 39.9860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1637.4216864 4.876E-9 5.723E-6 -27.992017,17.8131365,10.1788806,-18.0148171,10.1478091,12.430888 C01 [X(C14H14N1O4P1S1)] 1.125964 0.2573469 1.0485239 0.000001580 0.000005859 0.000001272 -0.000001904 -0.000016105 -0.000010165 -0.000001232 0.000014230 0.000011686 -0.000008325 0.000018946 0.000011611 -0.000005501 -0.000007959 0.000002350 -0.000005948 -0.000007170 -0.000002088 0.000016895 0.000006582 -0.000007691 -0.000002336 0.000002019 0.000002651 0.000004289 -0.000007852 -0.000006713 0.000000818 0.000000924 -0.000005092 0.000003819 0.000004066 -0.000002529 0.000003529 -0.000015598 0.000005540 0.000002776 0.000005557 -0.000007231 0.000002909 -0.000005119 -0.000006901 -0.000002080 -0.000000217 0.000000621 -0.000005476 -0.000002121 0.000004237 -0.000000037 0.000002994 -0.000002899 -0.000006850 -0.000005597 0.000001949 0.000004931 0.000002986 -0.000006124 0.000004201 0.000001504 0.000002592 -0.000003006 0.000002452 0.000006034 -0.000000667 0.000005464 -0.000002220 -0.000000384 -0.000003594 -0.000002463 -0.000000748 -0.000000801 0.000005443 -0.000002609 0.000000878 0.000004891 0.000001659 0.000003592 -0.000005770 0.000002576 -0.000003904 -0.000005356 0.000000972 0.000005710 -0.000001475 0.000002105 -0.000000179 0.000001989 0.000002951 0.000000199 -0.000008126 0.000000235 0.000002966 -0.000001834 -0.000000690 -0.000006298 0.000001236 -0.000002994 -0.000002349 0.000007723 -0.000003410 0.000001809 0.000006870 -0.000002050 -0.000003875 0.000005988 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.156,1.8201,-1.5569;1.7865,1.0657,-.3912;.3048,1.2398,-1.1317;1.6029,1.7366,1.0573;-4.6072,-2.527,-.1375;-4.8786,-1.1351,1.4956;-4.2621,-1.5363,.5077;1.8654,-.6938,.014;-.8251,.5524,-.7008;2.2746,-1.592,-.9791;1.4442,-1.1663,1.2634;1.9157,3.1368,1.3688;2.2633,-2.9597,-.7199;1.4371,-2.5367,1.5131;-1.2144,-.5822,-1.4113;-1.5501,1.0183,.3944;1.8444,-3.4324,.5245;-3.0693,-.8065,.0835;-2.3502,-1.2723,-1.0178;-2.6868,.3312,.7939;.8545,4.0895,.8626;2.5982,-1.2269,-1.9468;1.1198,-.4741,2.029;1.9804,3.1468,2.456;2.899,3.366,.9541;2.5806,-3.6544,-1.4887;1.1113,-2.9027,2.4798;-.62,-.9163,-2.2511;-1.2205,1.9017,.9222;1.8354,-4.498,.7231;-2.6691,-2.1583,-1.548;-3.266,.6702,1.641;1.1303,5.1057,1.1595;.7757,4.0625,-.2264;-.1212,3.8601,1.2953; Gaussian 16 GINC-DEPAZ09 ALCAMI Optimization EPN CONF61 water EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.156,1.8201,-1.5569;1.7865,1.0657,-.3912;.3048,1.2398,-1.1317;1.6029,1.7366,1.0573;-4.6072,-2.527,-.1375;-4.8786,-1.1351,1.4956;-4.2621,-1.5363,.5077;1.8654,-.6938,.014;-.8251,.5524,-.7008;2.2746,-1.592,-.9791;1.4442,-1.1663,1.2634;1.9157,3.1368,1.3688;2.2633,-2.9597,-.7199;1.4371,-2.5367,1.5131;-1.2144,-.5822,-1.4113;-1.5501,1.0183,.3944;1.8444,-3.4324,.5245;-3.0693,-.8065,.0835;-2.3502,-1.2723,-1.0178;-2.6868,.3312,.7939;.8545,4.0895,.8626;2.5982,-1.2269,-1.9468;1.1198,-.4741,2.029;1.9804,3.1468,2.456;2.899,3.366,.9541;2.5806,-3.6544,-1.4887;1.1113,-2.9027,2.4798;-.62,-.9163,-2.2511;-1.2205,1.9017,.9222;1.8354,-4.498,.7231;-2.6691,-2.1583,-1.548;-3.266,.6702,1.641;1.1303,5.1057,1.1595;.7757,4.0625,-.2264;-.1212,3.8601,1.2953; Optimization EPN CONF61 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 1.9503 1.6656 1.6068 1.8073 1.3909 1.4681 1.2316 1.2316 1.4613 1.4001 1.4006 1.3941 1.3936 1.3921 1.0837 1.393 1.0819 1.5133 1.0891 1.0915 1.3956 1.0837 1.3948 1.0837 1.386 1.0818 1.3871 1.0806 1.084 1.3953 1.3947 1.0807 1.0807 1.094 1.0922 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 108.5726 117.2283 118.6814 104.8041 103.902 102.0871 122.2254 124.4156 122.8159 118.5823 118.6018 118.572 121.0168 120.2795 118.1112 120.0561 121.8178 119.7245 120.3013 119.9742 119.5615 120.3723 120.0649 112.3368 103.492 108.1521 111.7021 111.8612 108.8957 120.082 119.6986 120.2194 120.2082 119.5851 120.2067 119.3003 119.5718 121.1235 119.1539 119.8967 120.9488 120.1443 119.9219 119.9338 118.8853 118.9036 122.211 118.6965 120.7161 120.5857 118.819 120.6366 120.5443 108.4937 111.6304 111.2117 108.1705 108.2329 108.9943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 32 165.6468 -68.3345 38.436 27.5708 -92.8593 159.0368 -37.5788 146.5814 83.0459 -92.7939 -168.1583 16.0019 -100.7118 80.6671 76.8664 -162.4893 -47.0761 -1.2889 178.7939 178.6559 -1.2613 -175.954 3.9757 -0.0825 179.8471 175.8786 -3.7109 0.1095 -179.48 -178.8626 1.8964 -0.2671 -179.508 178.9033 -1.3777 0.3345 -179.9465 0.0579 -179.9671 -179.872 0.103 -0.1122 179.9951 179.4786 -0.4141 177.9223 -62.9755 58.9946 62.1367 -178.7612 -56.7911 -60.2234 58.8788 -179.1511 -0.0608 179.9159 179.9642 -0.059 0.0883 -179.8884 179.9804 0.0036 -0.0689 -179.5901 179.1599 -0.3613 -0.0635 179.8899 -179.7794 0.1739 -179.5725 -0.0507 0.3418 179.8636 179.6395 -0.3139 -0.2748 179.7718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00115 0.00225 0.00290 0.00353 0.00622 0.01089 0.01575 0.01680 0.01696 0.01729 0.01742 0.01946 0.02023 0.02095 0.02331 0.02343 0.02450 0.02504 0.02667 0.02755 0.02824 0.02857 0.02890 0.02959 0.04305 0.04421 0.04526 0.05958 0.07723 0.09373 0.10570 0.10721 0.10763 0.10911 0.11040 0.11301 0.11365 0.11777 0.11844 0.12127 0.12188 0.12312 0.12500 0.12613 0.12777 0.13688 0.14819 0.16107 0.16432 0.17018 0.17269 0.17520 0.18446 0.18806 0.19202 0.19339 0.20593 0.22286 0.22795 0.23825 0.24837 0.26258 0.26576 0.27017 0.28085 0.28626 0.29553 0.31569 0.33556 0.33577 0.33843 0.34396 0.35006 0.35252 0.35633 0.35722 0.35760 0.35846 0.35930 0.36456 0.36459 0.36818 0.37428 0.38029 0.38219 0.40871 0.41151 0.41485 0.42469 0.45855 0.46050 0.46358 0.46761 0.47186 0.50221 0.51158 0.51886 0.73570 Angle between quadratic step and forces= 74.58 degrees. 1 2 3 0.00085962 0.00000125 0.00000000 0.00000118 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 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.68550 3.14753 3.03638 3.41534 2.62850 2.77432 2.32742 2.32741 2.76146 2.64580 2.64667 2.63453 2.63359 2.63065 2.04790 2.63243 2.04451 2.85977 2.05807 2.06266 2.63724 2.04783 2.63579 2.04796 2.61919 2.04437 2.62115 2.04198 2.04854 2.63674 2.63561 2.04228 2.04230 2.06728 2.06394 2.06309 1.89495 2.04602 2.07138 1.82918 1.81343 1.78176 2.13324 2.17146 2.14354 2.06965 2.06999 2.06947 2.11214 2.09927 2.06143 2.09537 2.12612 2.08959 2.09965 2.09395 2.08674 2.10089 2.09553 1.96065 1.80628 1.88761 1.94957 1.95235 1.90059 2.09583 2.08913 2.09822 2.09803 2.08715 2.09800 2.08218 2.08692 2.11400 2.07963 2.09259 2.11095 2.09691 2.09303 2.09324 2.07494 2.07526 2.13298 2.07165 2.10689 2.10462 2.07378 2.10551 2.10390 1.89357 1.94832 1.94101 1.88793 1.88902 1.90231 2.89108 -1.19266 0.67083 0.48120 -1.62070 2.77572 -0.65587 2.55833 1.44942 -1.61956 -2.93492 0.27929 -1.75775 1.40791 1.34157 -2.83597 -0.82163 -0.02250 3.12054 3.11813 -0.02201 -3.07098 0.06939 -0.00144 3.13892 3.06966 -0.06477 0.00191 -3.13252 -3.12174 0.03310 -0.00466 -3.13301 3.12245 -0.02405 0.00584 -3.14066 0.00101 -3.14102 -3.13936 0.00180 -0.00196 3.14151 3.13249 -0.00723 3.10533 -1.09913 1.02965 1.08449 -3.11997 -0.99119 -1.05110 1.02763 -3.12678 -0.00106 3.14012 3.14097 -0.00103 0.00154 -3.13964 3.14125 0.00006 -0.00120 -3.13444 3.12693 -0.00631 -0.00111 3.13967 -3.13774 0.00304 -3.13413 -0.00088 0.00597 3.13921 3.13530 -0.00548 -0.00480 3.13761 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00010 0.00009 0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00002 0.00001 0.00008 -0.00009 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00004 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00003 -0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00027 -0.00032 -0.00031 -0.00022 -0.00018 -0.00026 -0.00012 -0.00025 -0.00003 -0.00016 -0.00010 -0.00023 0.00075 0.00077 0.00031 0.00029 0.00032 0.00286 0.00288 0.00285 0.00287 -0.00013 -0.00014 -0.00000 -0.00001 0.00013 0.00016 -0.00000 0.00002 -0.00008 -0.00011 -0.00011 -0.00013 -0.00003 -0.00006 -0.00001 -0.00004 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00017 -0.00014 -0.00019 -0.00018 -0.00015 -0.00020 -0.00016 -0.00013 -0.00018 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00012 -0.00004 0.00015 -0.00001 0.00011 -0.00006 0.00013 -0.00003 -0.00001 0.00015 -0.00002 0.00013 -0.00010 0.00006 -0.00009 0.00008 0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00010 0.00009 0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00002 0.00001 0.00008 -0.00009 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00004 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00003 -0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00027 -0.00032 -0.00031 -0.00022 -0.00018 -0.00026 -0.00012 -0.00025 -0.00003 -0.00016 -0.00010 -0.00023 0.00075 0.00077 0.00031 0.00029 0.00032 0.00286 0.00288 0.00285 0.00287 -0.00013 -0.00014 -0.00000 -0.00001 0.00013 0.00016 -0.00000 0.00002 -0.00008 -0.00011 -0.00011 -0.00013 -0.00003 -0.00006 -0.00001 -0.00004 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00017 -0.00014 -0.00019 -0.00018 -0.00015 -0.00020 -0.00016 -0.00013 -0.00018 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00012 -0.00004 0.00015 -0.00001 0.00011 -0.00006 0.00013 -0.00003 -0.00001 0.00015 -0.00002 0.00013 -0.00010 0.00006 -0.00009 0.00008 3.68551 3.14751 3.03643 3.41532 2.62850 2.77426 2.32743 2.32741 2.76144 2.64580 2.64666 2.63452 2.63359 2.63063 2.04790 2.63244 2.04451 2.85979 2.05807 2.06266 2.63724 2.04783 2.63578 2.04796 2.61919 2.04437 2.62114 2.04199 2.04854 2.63676 2.63562 2.04227 2.04229 2.06727 2.06394 2.06309 1.89498 2.04602 2.07135 1.82908 1.81353 1.78177 2.13321 2.17146 2.14350 2.06968 2.07001 2.06945 2.11216 2.09928 2.06151 2.09528 2.12613 2.08958 2.09965 2.09395 2.08673 2.10090 2.09553 1.96059 1.80632 1.88766 1.94956 1.95234 1.90058 2.09582 2.08915 2.09821 2.09803 2.08716 2.09800 2.08217 2.08692 2.11402 2.07963 2.09255 2.11099 2.09692 2.09302 2.09324 2.07495 2.07526 2.13297 2.07166 2.10689 2.10461 2.07378 2.10552 2.10388 1.89361 1.94832 1.94097 1.88794 1.88904 1.90229 2.89081 -1.19298 0.67053 0.48098 -1.62088 2.77545 -0.65599 2.55808 1.44939 -1.61972 -2.93502 0.27905 -1.75700 1.40868 1.34188 -2.83568 -0.82131 -0.01963 3.12342 3.12099 -0.01915 -3.07111 0.06925 -0.00144 3.13892 3.06979 -0.06461 0.00191 -3.13249 -3.12182 0.03299 -0.00477 -3.13314 3.12242 -0.02411 0.00583 -3.14069 0.00101 -3.14102 -3.13935 0.00181 -0.00195 3.14150 3.13248 -0.00726 3.10516 -1.09927 1.02946 1.08431 -3.12012 -0.99139 -1.05126 1.02750 -3.12696 -0.00106 3.14014 3.14097 -0.00102 0.00153 -3.13966 3.14125 0.00006 -0.00108 -3.13447 3.12708 -0.00631 -0.00100 3.13961 -3.13761 0.00300 -3.13414 -0.00074 0.00594 3.13934 3.13520 -0.00542 -0.00489 3.13769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.004456 0.000860 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.636908e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 583 A 562 A 562 896 583 84 84 1986.0707198402 35 35 35 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 -0.0409222162 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.950283 0.000000 2.940594 1.665599 0.000000 3.041859 1.606783 2.592994 0.000000 9.009986 7.338364 6.269380 7.627039 0.000000 9.088742 7.268182 6.277718 7.102723 2.162835 0.000000 8.399777 6.645590 5.590234 6.738872 1.231616 1.231611 0.000000 3.233167 1.807320 2.736263 2.657880 6.728878 6.918854 6.204778 0.000000 4.264856 2.679509 1.390942 3.223123 4.909672 4.909444 4.199570 3.050055 0.000000 3.571131 2.765335 3.452875 3.959435 6.995819 7.582874 6.703841 1.400095 3.779388 0.000000 4.450049 2.799397 3.581083 2.914551 6.358725 6.327112 5.767981 1.400557 3.458608 2.428843 0.000000 3.439766 2.720954 3.527932 1.468109 8.769026 8.026645 7.793859 4.063450 4.298180 5.291722 4.330111 0.000000 4.933926 4.066820 4.651967 5.064523 6.908667 7.696960 6.790665 2.414732 4.676869 1.392078 2.796515 6.453693 0.000000 5.600185 4.089764 4.747581 4.300796 6.265563 6.469294 5.872957 2.413950 4.422886 2.793770 1.393022 5.695488 2.418282 0.000000 4.989276 3.572358 2.388666 4.405448 4.112908 4.709705 3.725734 3.395467 1.394133 3.657833 3.816209 5.599758 4.269065 4.404875 0.000000 5.157341 3.428174 2.412196 3.301081 4.711451 4.114381 3.727394 3.839481 1.393636 4.829904 3.807029 4.177261 5.622055 4.776267 2.436085 0.000000 5.800112 4.590729 5.190673 5.201983 6.548377 7.170703 6.394114 2.785811 4.950420 2.415168 2.416853 6.623570 1.395566 1.394800 4.607368 5.598941 0.000000 6.952990 5.225802 4.128949 5.407869 2.318268 2.318496 1.461303 4.936438 2.738284 5.504808 4.679018 6.484696 5.806707 5.034347 2.392726 2.394611 5.588783 0.000000 6.338120 4.792820 3.656826 5.383907 2.728273 3.567681 2.460113 4.378398 2.399151 4.635985 4.428608 6.582820 4.921403 4.727340 1.386018 2.807296 4.963857 1.395305 0.000000 6.471669 4.685611 3.672002 4.521822 3.567151 2.728703 2.459830 4.730939 2.397816 5.608727 4.419103 5.420833 6.133928 5.074311 2.804498 1.387051 5.896559 1.394703 2.442683 0.000000 4.037452 3.403512 3.521407 2.476739 8.637679 7.782408 7.612869 4.962103 4.216216 6.139015 5.303977 1.513326 7.360700 6.683559 5.592471 3.928637 7.594298 6.322503 6.523411 5.164436 0.000000 3.122081 2.887004 3.465363 4.335560 7.541982 8.231637 7.292697 2.160037 4.054279 1.083702 3.411794 5.522736 2.149352 3.877471 3.903659 5.265950 3.397001 6.034812 5.035043 6.153919 6.260764 0.000000 4.718954 2.944969 3.686696 2.462743 6.457988 6.058142 5.692663 2.159719 3.505448 3.410507 1.081909 3.756053 3.878403 2.149679 4.158782 3.468033 3.397025 4.630686 4.686189 4.082154 4.717823 4.308014 0.000000 4.386948 3.531956 4.394969 2.021761 9.072755 8.142647 8.043381 4.552689 4.956515 5.860201 4.506972 1.089082 6.888783 5.786794 6.250425 4.609268 6.858192 6.837861 7.095728 5.698549 2.166829 6.236585 3.746245 0.000000 2.959872 2.887645 3.949811 2.084517 9.605297 9.002398 8.689792 4.293496 4.952122 5.357987 4.770072 1.091514 6.574194 6.106702 6.172755 5.061568 6.893059 7.333986 7.277050 6.359030 2.170644 5.440573 4.366639 1.774105 0.000000 5.505081 4.910659 5.409251 6.041573 7.400058 8.419704 7.435982 3.396250 5.469616 2.146392 3.880182 7.397799 1.083667 3.401141 4.883319 6.514786 2.155061 6.519466 5.496272 6.988634 8.275027 2.470398 4.962068 7.885236 7.440031 0.000000 6.540720 4.944385 5.554644 4.877386 6.300166 6.322311 5.884659 3.395288 5.079784 3.877503 2.146084 6.193299 3.401239 1.083733 5.092592 5.177474 2.154291 5.254878 5.183963 5.265562 7.181447 4.961203 2.470111 6.111724 6.694806 4.297965 0.000000 4.714664 3.630302 2.599443 4.787991 4.791653 5.676360 4.610909 3.370091 2.145374 3.233156 4.083548 5.996780 3.851392 4.585528 1.081835 3.406832 4.484256 3.385500 2.154411 3.885950 6.076818 3.247442 4.641302 6.740011 6.402693 4.280456 5.415258 0.000000 5.030565 3.386147 2.642543 2.831520 5.675037 4.788759 4.608988 4.133341 2.147338 5.294925 4.077997 3.400134 6.202119 5.206903 3.408015 1.080568 6.164796 3.384586 3.887624 2.152470 3.015959 5.709778 3.513776 3.761500 4.372133 7.150595 5.562954 4.286210 0.000000 6.845545 5.674453 6.221410 6.247936 6.792042 7.548702 6.782103 3.869850 5.883274 3.396406 3.397860 7.662499 2.152213 2.151650 5.402864 6.480679 1.084039 6.171900 5.563750 6.616402 8.644537 4.290724 4.290620 7.840150 7.938987 2.481731 2.480984 5.263438 7.094724 0.000000 7.054118 5.620105 4.534857 6.341028 2.425192 3.897652 2.673992 5.014634 3.386221 5.008484 5.080120 7.587287 5.065228 5.135603 2.149240 3.887917 5.127464 2.156249 1.080728 3.417982 7.567233 5.363903 5.476031 8.111388 8.233011 5.459063 5.573933 2.497228 4.968308 5.560802 0.000000 7.265809 5.460269 4.556683 5.018462 3.896680 2.424980 2.673063 5.553322 3.384760 6.533061 5.069700 5.745305 7.023062 5.693840 3.885129 2.149348 6.647909 2.155279 3.417799 1.080736 5.410818 7.131661 4.549184 5.858575 6.763627 7.917096 5.712308 4.966657 2.493495 7.319686 4.304286 0.000000 4.719891 4.376797 4.569032 3.403565 9.636343 8.669863 8.580120 5.957063 5.293054 7.123268 6.280664 2.130059 8.358539 7.656709 6.667693 4.947408 8.591346 7.331272 7.585017 6.123730 1.093957 7.204511 5.647124 2.498072 2.489356 9.265786 8.116513 7.138635 3.980962 9.639432 8.633201 6.263623 0.000000 3.530521 3.166968 3.001487 2.782449 8.509136 7.870889 7.567352 4.885498 3.886924 5.897984 5.477864 2.168308 7.194952 6.856644 5.190123 3.881000 7.607868 6.211818 6.233550 5.191645 1.092189 5.853119 5.078030 3.079779 2.527292 8.025064 7.480039 5.553003 3.158030 8.678000 7.232727 5.597385 1.770540 0.000000 4.799668 3.780502 3.596924 2.745650 7.935551 6.901096 6.847548 5.130962 3.926949 6.374772 5.264652 2.162776 7.500419 6.587524 5.315513 3.306003 7.592002 5.651268 6.054775 4.391761 1.091740 6.616935 4.567718 2.504524 3.079296 8.456845 6.975566 5.969944 2.276666 8.603180 7.127296 4.492806 1.770874 1.777908 0.000000 C14H14NO4PS 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7192,-.0906,-1.2572;-2.0588,-.1546,-.2361;-.8806,-.8547,-1.1825;-2.0624,-1.0168,1.1198;5.2588,.2681,-.5892;5.0308,-1.2996,.8833;4.57,-.5502,.0214;-1.3134,1.4,.3061;.4704,-.7821,-.8597;-1.3697,2.5048,-.5522;-.6164,1.4822,1.5181;-2.9336,-2.1725,1.3659;-.7305,3.689,-.1959;.0194,2.6718,1.8659;1.2566,.154,-1.53;1.0091,-1.6496,.0887;-.0359,3.773,1.0116;3.1446,-.6345,-.2895;2.6108,.2312,-1.2447;2.3633,-1.5762,.3797;-2.4545,-3.4168,.6501;-1.9068,2.4408,-1.4913;-.5649,.6268,2.1786;-2.8983,-2.2916,2.4478;-3.9495,-1.901,1.0731;-.7748,4.5439,-.8603;.5588,2.7358,2.8037;.7991,.8152,-2.2538;.371,-2.3638,.5891;.462,4.696,1.2859;3.2402,.9527,-1.7459;2.8057,-2.2362,1.1123;-3.1239,-4.2435,.9053;-2.4698,-3.2885,-.4344;-1.4437,-3.6872,.9617; 0.3826842 0.1862582 0.1490203 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= 562 RedAO= T EigKep= 1.55D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 8.53D-07 NBFU= 561 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= 577 575 576 576 577 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.42168640760 -1637.42168640751 0.000000000090 -1637.42168641 2 1.632694680760e+03 -7.825116752296e+03 2.568955879461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10795 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.01D-14 1.00D-09 XBig12= 3.46D+02 9.29D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.01D-14 1.00D-09 XBig12= 5.66D+01 2.59D+00. 105 vectors produced by pass 2 Test12= 4.01D-14 1.00D-09 XBig12= 3.48D-01 5.29D-02. 105 vectors produced by pass 3 Test12= 4.01D-14 1.00D-09 XBig12= 3.57D-03 5.89D-03. 105 vectors produced by pass 4 Test12= 4.01D-14 1.00D-09 XBig12= 1.41D-05 2.91D-04. 101 vectors produced by pass 5 Test12= 4.01D-14 1.00D-09 XBig12= 3.00D-08 1.40D-05. 49 vectors produced by pass 6 Test12= 4.01D-14 1.00D-09 XBig12= 5.63D-11 5.34D-07. 5 vectors produced by pass 7 Test12= 4.01D-14 1.00D-09 XBig12= 8.05D-14 2.27D-08. 1 vectors produced by pass 8 Test12= 4.01D-14 1.00D-09 XBig12= 5.47D-17 1.04D-09. 1 vectors produced by pass 9 Test12= 4.01D-14 1.00D-09 XBig12= 5.87D-17 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 682 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.139 35.001 331.661 54.131 -44.126 302.550 412.100 38.564 350.612 65.932 -60.246 338.947 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67203.300S 2024-09-17T18:23:55.000 -88.81525 -77.19094 -19.17661 -19.17658 -19.17585 -19.16371 -14.57112 -10.26668 -10.24603 -10.23215 -10.20835 -10.20816 -10.20262 -10.19764 -10.19750 -10.19257 -10.19225 -10.18690 -10.18455 -10.18436 -10.16028 -7.90323 -6.67406 -5.86772 -5.85986 -5.85971 -4.83710 -4.83562 -4.83312 -1.25161 -1.09333 -1.07571 -1.05406 -0.90022 -0.87448 -0.82217 -0.79109 -0.78222 -0.76357 -0.75901 -0.74191 -0.70565 -0.65943 -0.64623 -0.62358 -0.61801 -0.61651 -0.58107 -0.57796 -0.55537 -0.55057 -0.54336 -0.52975 -0.50060 -0.49253 -0.48058 -0.47011 -0.46826 -0.46318 -0.45395 -0.44514 -0.44087 -0.43364 -0.43096 -0.41377 -0.39375 -0.38728 -0.38652 -0.38558 -0.37665 -0.36094 -0.35812 -0.34244 -0.34130 -0.33983 -0.33270 -0.32444 -0.31813 -0.28584 -0.27977 -0.27849 -0.27011 -0.25660 -0.25246 -0.11526 -0.04854 -0.03841 -0.02616 -0.01695 -0.00107 0.00886 0.01625 0.02176 0.02642 0.02679 0.03282 0.03791 0.04177 0.04330 0.04390 0.05255 0.05588 0.05901 0.06350 0.06743 0.06894 0.07377 0.07569 0.07902 0.08389 0.08700 0.09175 0.09425 0.09575 0.10015 0.10685 0.11209 0.11466 0.11641 0.12263 0.12698 0.12793 0.12878 0.13334 0.13390 0.13768 0.13822 0.14325 0.14999 0.15179 0.15592 0.15698 0.16243 0.16388 0.16703 0.17236 0.17360 0.17659 0.18092 0.18148 0.18261 0.19128 0.19275 0.19341 0.19754 0.20085 0.20274 0.20638 0.20679 0.21078 0.21304 0.21733 0.21956 0.22079 0.22419 0.22626 0.23157 0.23624 0.23673 0.23817 0.24241 0.24513 0.24938 0.25178 0.25361 0.25646 0.25840 0.26425 0.26816 0.27011 0.27336 0.27625 0.27664 0.28343 0.28400 0.28833 0.29111 0.29497 0.29930 0.30492 0.30681 0.31159 0.31449 0.31996 0.32262 0.32354 0.32479 0.32596 0.33442 0.33659 0.34570 0.34647 0.35696 0.36180 0.36386 0.36963 0.37102 0.38133 0.38298 0.38884 0.39597 0.39777 0.40812 0.41325 0.42253 0.42816 0.43541 0.44127 0.44832 0.46354 0.47081 0.48694 0.50132 0.51125 0.51855 0.52491 0.52579 0.53142 0.53852 0.54148 0.54448 0.55814 0.56029 0.56392 0.56644 0.57462 0.58074 0.58523 0.58996 0.59771 0.60701 0.60911 0.61509 0.62314 0.63684 0.64610 0.64653 0.64960 0.65479 0.66328 0.66524 0.67841 0.68356 0.69402 0.69808 0.69984 0.70499 0.71059 0.71449 0.71968 0.72140 0.72755 0.72940 0.73434 0.74473 0.75319 0.75694 0.76800 0.77025 0.77743 0.78315 0.79932 0.80281 0.81017 0.82505 0.83162 0.83320 0.83694 0.84600 0.85055 0.85358 0.85773 0.86498 0.87721 0.87876 0.88722 0.88811 0.89255 0.90170 0.90635 0.91419 0.92145 0.93174 0.93517 0.94257 0.95873 0.96530 0.98394 0.99573 1.00551 1.01298 1.01912 1.02358 1.03321 1.03865 1.04077 1.04886 1.05728 1.06365 1.06988 1.07939 1.08424 1.09712 1.10104 1.10328 1.11153 1.13003 1.13124 1.13923 1.16737 1.16996 1.17217 1.19221 1.19701 1.20502 1.22146 1.23745 1.24625 1.26694 1.27922 1.29714 1.30229 1.31514 1.33860 1.35793 1.36249 1.37514 1.40494 1.42107 1.44265 1.45465 1.47380 1.49236 1.51148 1.51875 1.52117 1.52940 1.53912 1.54357 1.55068 1.55794 1.56557 1.56813 1.57317 1.58026 1.58829 1.59390 1.60213 1.61509 1.62494 1.63303 1.64509 1.65013 1.65609 1.66133 1.67119 1.68471 1.68902 1.71123 1.71341 1.72605 1.73495 1.74483 1.75427 1.76558 1.77801 1.78119 1.78906 1.79163 1.80488 1.82912 1.83635 1.84987 1.85096 1.85828 1.87216 1.88415 1.88803 1.90338 1.91703 1.91816 1.92478 1.93343 1.93942 1.94453 1.95537 1.96012 1.97210 1.97780 1.98826 1.99686 2.00262 2.01431 2.03002 2.04316 2.05236 2.06265 2.06893 2.07800 2.08447 2.09404 2.10502 2.12820 2.13371 2.15348 2.19813 2.20708 2.24866 2.25005 2.28653 2.29297 2.30425 2.31124 2.32710 2.32951 2.35283 2.40616 2.41416 2.42599 2.43672 2.44543 2.47472 2.48036 2.49383 2.50815 2.51962 2.52642 2.59693 2.60612 2.62686 2.62848 2.64440 2.65626 2.66233 2.66463 2.68080 2.68757 2.70883 2.72529 2.73504 2.74828 2.75220 2.75419 2.76483 2.76773 2.77054 2.77622 2.77927 2.78732 2.79291 2.79657 2.80484 2.82037 2.83271 2.83508 2.83771 2.84872 2.85870 2.86877 2.87000 2.87142 2.87935 2.88247 2.88962 2.91603 2.93379 2.94272 2.94797 2.96155 2.98734 2.99225 3.03933 3.07138 3.09338 3.10415 3.11164 3.14612 3.17967 3.19634 3.21816 3.26657 3.27318 3.30478 3.31979 3.32405 3.34130 3.35724 3.37277 3.38894 3.41838 3.43870 3.49416 3.52237 3.53529 3.55372 3.61830 3.63000 3.65523 3.67392 3.75961 3.79776 3.81828 3.82154 3.82587 3.83303 3.84296 3.96768 3.99557 4.01133 4.04139 4.14247 4.14775 4.16038 4.16829 4.18192 4.23909 4.51580 4.71786 4.82637 4.83681 4.97306 4.99884 5.07711 5.08843 5.10925 5.15539 5.15727 5.21732 5.48499 5.63450 5.74866 6.23704 7.23059 7.99416 13.97684 14.07209 14.15297 17.36041 17.39766 17.52202 23.58669 23.61853 23.86511 23.91604 23.94392 23.95030 23.95806 23.99499 24.03025 24.05773 24.08775 24.10000 24.17668 24.18528 35.38439 49.87932 49.91915 49.96297 49.98386 163.36867 189.19382 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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.306678 -0.034734 0.003314 0.032824 -0.095531 -0.099493 -0.154191 0.666446 0.132753 -0.465131 -0.124636 -0.154096 -0.337405 -0.447895 0.024813 -0.072961 -0.148628 0.320607 -0.374085 -0.434905 -0.506717 0.193409 0.187806 0.193745 0.194588 0.172110 0.172810 0.187029 0.197851 0.173289 0.193757 0.192048 0.172616 0.178946 0.166327 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S P O O O O N C C C C C C C C C C C C C C -0.306678 -0.034734 0.003314 0.032824 -0.095531 -0.099493 -0.154191 0.666446 0.132753 -0.271722 0.063170 0.234238 -0.165295 -0.275085 0.211842 0.124889 0.024661 0.320607 -0.180329 -0.242857 0.011171 -0.00000 -1.02438702e+00 1.22247785e-01 1.17009048e+00 3.98138709e+02 3.50008308e+01 3.31660979e+02 5.41305555e+01 -4.41257789e+01 3.02550234e+02 -10.4889 -0.0021 -0.0010 0.0018 8.0102 9.6913 15.2866 19.3563 32.3097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0363 18.5703 32.0984 38.2548 41.9599 50.0399 64.9582 85.1258 122.5809 136.6363 177.0722 179.4783 200.9302 245.0322 261.2870 276.0082 296.9331 328.9468 360.2459 391.3368 402.2723 418.2917 419.4535 436.4246 486.6459 492.2338 512.1639 538.6998 598.5688 625.0514 628.4478 643.1228 698.1657 702.9332 719.8913 734.0698 750.1441 757.4037 764.0147 815.4644 823.3930 850.4680 861.6038 873.5925 879.9105 925.2378 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0.000001989 0.000002952 0.000000199 -0.000008126 0.000000235 0.000002966 -0.000001835 -0.000000689 -0.000006298 0.000001235 -0.000002994 -0.000002349 0.000007723 -0.000003410 0.000001809 0.000006870 -0.000002049 -0.000003875 0.000005988 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.156,1.8201,-1.5569;1.7865,1.0657,-.3912;.3048,1.2398,-1.1317;1.6029,1.7366,1.0573;-4.6072,-2.527,-.1375;-4.8786,-1.1351,1.4956;-4.2621,-1.5363,.5077;1.8654,-.6938,.014;-.8251,.5524,-.7008;2.2746,-1.592,-.9791;1.4442,-1.1663,1.2634;1.9157,3.1368,1.3688;2.2633,-2.9597,-.7199;1.4371,-2.5367,1.5131;-1.2144,-.5822,-1.4113;-1.5501,1.0183,.3944;1.8444,-3.4324,.5245;-3.0693,-.8065,.0835;-2.3502,-1.2723,-1.0178;-2.6868,.3312,.7939;.8545,4.0895,.8626;2.5982,-1.2269,-1.9468;1.1198,-.4741,2.029;1.9804,3.1468,2.456;2.899,3.366,.9541;2.5806,-3.6544,-1.4887;1.1113,-2.9027,2.4798;-.62,-.9163,-2.2511;-1.2205,1.9017,.9222;1.8354,-4.498,.7231;-2.6691,-2.1583,-1.548;-3.266,.6702,1.641;1.1303,5.1057,1.1595;.7757,4.0625,-.2264;-.1212,3.8601,1.2953; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.156,1.8201,-1.5569;1.7865,1.0657,-.3912;.3048,1.2398,-1.1317;1.6029,1.7366,1.0573;-4.6072,-2.527,-.1375;-4.8786,-1.1351,1.4956;-4.2621,-1.5363,.5077;1.8654,-.6938,.014;-.8251,.5524,-.7008;2.2746,-1.592,-.9791;1.4442,-1.1663,1.2634;1.9157,3.1368,1.3688;2.2633,-2.9597,-.7199;1.4371,-2.5367,1.5131;-1.2144,-.5822,-1.4113;-1.5501,1.0183,.3944;1.8444,-3.4324,.5245;-3.0693,-.8065,.0835;-2.3502,-1.2723,-1.0178;-2.6868,.3312,.7939;.8545,4.0895,.8626;2.5982,-1.2269,-1.9468;1.1198,-.4741,2.029;1.9804,3.1468,2.456;2.899,3.366,.9541;2.5806,-3.6544,-1.4887;1.1113,-2.9027,2.4798;-.62,-.9163,-2.2511;-1.2205,1.9017,.9222;1.8354,-4.498,.7231;-2.6691,-2.1583,-1.548;-3.266,.6702,1.641;1.1303,5.1057,1.1595;.7757,4.0625,-.2264;-.1212,3.8601,1.2953; 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 EPN CONF61 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 583 A 562 A 562 896 583 84 84 1986.0707198402 35 35 35 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 -0.0409222162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.950283 0.000000 2.940594 1.665599 0.000000 3.041859 1.606783 2.592994 0.000000 9.009986 7.338364 6.269380 7.627039 0.000000 9.088742 7.268182 6.277718 7.102723 2.162835 0.000000 8.399777 6.645590 5.590234 6.738872 1.231616 1.231611 0.000000 3.233167 1.807320 2.736263 2.657880 6.728878 6.918854 6.204778 0.000000 4.264856 2.679509 1.390942 3.223123 4.909672 4.909444 4.199570 3.050055 0.000000 3.571131 2.765335 3.452875 3.959435 6.995819 7.582874 6.703841 1.400095 3.779388 0.000000 4.450049 2.799397 3.581083 2.914551 6.358725 6.327112 5.767981 1.400557 3.458608 2.428843 0.000000 3.439766 2.720954 3.527932 1.468109 8.769026 8.026645 7.793859 4.063450 4.298180 5.291722 4.330111 0.000000 4.933926 4.066820 4.651967 5.064523 6.908667 7.696960 6.790665 2.414732 4.676869 1.392078 2.796515 6.453693 0.000000 5.600185 4.089764 4.747581 4.300796 6.265563 6.469294 5.872957 2.413950 4.422886 2.793770 1.393022 5.695488 2.418282 0.000000 4.989276 3.572358 2.388666 4.405448 4.112908 4.709705 3.725734 3.395467 1.394133 3.657833 3.816209 5.599758 4.269065 4.404875 0.000000 5.157341 3.428174 2.412196 3.301081 4.711451 4.114381 3.727394 3.839481 1.393636 4.829904 3.807029 4.177261 5.622055 4.776267 2.436085 0.000000 5.800112 4.590729 5.190673 5.201983 6.548377 7.170703 6.394114 2.785811 4.950420 2.415168 2.416853 6.623570 1.395566 1.394800 4.607368 5.598941 0.000000 6.952990 5.225802 4.128949 5.407869 2.318268 2.318496 1.461303 4.936438 2.738284 5.504808 4.679018 6.484696 5.806707 5.034347 2.392726 2.394611 5.588783 0.000000 6.338120 4.792820 3.656826 5.383907 2.728273 3.567681 2.460113 4.378398 2.399151 4.635985 4.428608 6.582820 4.921403 4.727340 1.386018 2.807296 4.963857 1.395305 0.000000 6.471669 4.685611 3.672002 4.521822 3.567151 2.728703 2.459830 4.730939 2.397816 5.608727 4.419103 5.420833 6.133928 5.074311 2.804498 1.387051 5.896559 1.394703 2.442683 0.000000 4.037452 3.403512 3.521407 2.476739 8.637679 7.782408 7.612869 4.962103 4.216216 6.139015 5.303977 1.513326 7.360700 6.683559 5.592471 3.928637 7.594298 6.322503 6.523411 5.164436 0.000000 3.122081 2.887004 3.465363 4.335560 7.541982 8.231637 7.292697 2.160037 4.054279 1.083702 3.411794 5.522736 2.149352 3.877471 3.903659 5.265950 3.397001 6.034812 5.035043 6.153919 6.260764 0.000000 4.718954 2.944969 3.686696 2.462743 6.457988 6.058142 5.692663 2.159719 3.505448 3.410507 1.081909 3.756053 3.878403 2.149679 4.158782 3.468033 3.397025 4.630686 4.686189 4.082154 4.717823 4.308014 0.000000 4.386948 3.531956 4.394969 2.021761 9.072755 8.142647 8.043381 4.552689 4.956515 5.860201 4.506972 1.089082 6.888783 5.786794 6.250425 4.609268 6.858192 6.837861 7.095728 5.698549 2.166829 6.236585 3.746245 0.000000 2.959872 2.887645 3.949811 2.084517 9.605297 9.002398 8.689792 4.293496 4.952122 5.357987 4.770072 1.091514 6.574194 6.106702 6.172755 5.061568 6.893059 7.333986 7.277050 6.359030 2.170644 5.440573 4.366639 1.774105 0.000000 5.505081 4.910659 5.409251 6.041573 7.400058 8.419704 7.435982 3.396250 5.469616 2.146392 3.880182 7.397799 1.083667 3.401141 4.883319 6.514786 2.155061 6.519466 5.496272 6.988634 8.275027 2.470398 4.962068 7.885236 7.440031 0.000000 6.540720 4.944385 5.554644 4.877386 6.300166 6.322311 5.884659 3.395288 5.079784 3.877503 2.146084 6.193299 3.401239 1.083733 5.092592 5.177474 2.154291 5.254878 5.183963 5.265562 7.181447 4.961203 2.470111 6.111724 6.694806 4.297965 0.000000 4.714664 3.630302 2.599443 4.787991 4.791653 5.676360 4.610909 3.370091 2.145374 3.233156 4.083548 5.996780 3.851392 4.585528 1.081835 3.406832 4.484256 3.385500 2.154411 3.885950 6.076818 3.247442 4.641302 6.740011 6.402693 4.280456 5.415258 0.000000 5.030565 3.386147 2.642543 2.831520 5.675037 4.788759 4.608988 4.133341 2.147338 5.294925 4.077997 3.400134 6.202119 5.206903 3.408015 1.080568 6.164796 3.384586 3.887624 2.152470 3.015959 5.709778 3.513776 3.761500 4.372133 7.150595 5.562954 4.286210 0.000000 6.845545 5.674453 6.221410 6.247936 6.792042 7.548702 6.782103 3.869850 5.883274 3.396406 3.397860 7.662499 2.152213 2.151650 5.402864 6.480679 1.084039 6.171900 5.563750 6.616402 8.644537 4.290724 4.290620 7.840150 7.938987 2.481731 2.480984 5.263438 7.094724 0.000000 7.054118 5.620105 4.534857 6.341028 2.425192 3.897652 2.673992 5.014634 3.386221 5.008484 5.080120 7.587287 5.065228 5.135603 2.149240 3.887917 5.127464 2.156249 1.080728 3.417982 7.567233 5.363903 5.476031 8.111388 8.233011 5.459063 5.573933 2.497228 4.968308 5.560802 0.000000 7.265809 5.460269 4.556683 5.018462 3.896680 2.424980 2.673063 5.553322 3.384760 6.533061 5.069700 5.745305 7.023062 5.693840 3.885129 2.149348 6.647909 2.155279 3.417799 1.080736 5.410818 7.131661 4.549184 5.858575 6.763627 7.917096 5.712308 4.966657 2.493495 7.319686 4.304286 0.000000 4.719891 4.376797 4.569032 3.403565 9.636343 8.669863 8.580120 5.957063 5.293054 7.123268 6.280664 2.130059 8.358539 7.656709 6.667693 4.947408 8.591346 7.331272 7.585017 6.123730 1.093957 7.204511 5.647124 2.498072 2.489356 9.265786 8.116513 7.138635 3.980962 9.639432 8.633201 6.263623 0.000000 3.530521 3.166968 3.001487 2.782449 8.509136 7.870889 7.567352 4.885498 3.886924 5.897984 5.477864 2.168308 7.194952 6.856644 5.190123 3.881000 7.607868 6.211818 6.233550 5.191645 1.092189 5.853119 5.078030 3.079779 2.527292 8.025064 7.480039 5.553003 3.158030 8.678000 7.232727 5.597385 1.770540 0.000000 4.799668 3.780502 3.596924 2.745650 7.935551 6.901096 6.847548 5.130962 3.926949 6.374772 5.264652 2.162776 7.500419 6.587524 5.315513 3.306003 7.592002 5.651268 6.054775 4.391761 1.091740 6.616935 4.567718 2.504524 3.079296 8.456845 6.975566 5.969944 2.276666 8.603180 7.127296 4.492806 1.770874 1.777908 0.000000 C14H14NO4PS 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7192,-.0906,-1.2572;-2.0588,-.1546,-.2361;-.8806,-.8547,-1.1825;-2.0624,-1.0168,1.1198;5.2588,.2681,-.5892;5.0308,-1.2996,.8833;4.57,-.5502,.0214;-1.3134,1.4,.3061;.4704,-.7821,-.8597;-1.3697,2.5048,-.5522;-.6164,1.4822,1.5181;-2.9336,-2.1725,1.3659;-.7305,3.689,-.1959;.0194,2.6718,1.8659;1.2566,.154,-1.53;1.0091,-1.6496,.0887;-.0359,3.773,1.0116;3.1446,-.6345,-.2895;2.6108,.2312,-1.2447;2.3633,-1.5762,.3797;-2.4545,-3.4168,.6501;-1.9068,2.4408,-1.4913;-.5649,.6268,2.1786;-2.8983,-2.2916,2.4478;-3.9495,-1.901,1.0731;-.7748,4.5439,-.8603;.5588,2.7358,2.8037;.7991,.8152,-2.2538;.371,-2.3638,.5891;.462,4.696,1.2859;3.2402,.9527,-1.7459;2.8057,-2.2362,1.1123;-3.1239,-4.2435,.9053;-2.4698,-3.2885,-.4344;-1.4437,-3.6872,.9617; 0.3826842 0.1862582 0.1490203 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= 562 RedAO= T EigKep= 1.55D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 8.53D-07 NBFU= 561 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= 577 575 576 576 577 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.42168640751 -1637.42168640768 -0.000000000171 -1637.42168641 2 1.632694680781e+03 -7.825116752379e+03 2.568955879521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 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. PT1072.600S 2024-09-17T18:26:54.000 -88.81525 -77.19094 -19.17661 -19.17658 -19.17585 -19.16371 -14.57112 -10.26668 -10.24603 -10.23215 -10.20835 -10.20816 -10.20262 -10.19764 -10.19750 -10.19257 -10.19225 -10.18690 -10.18455 -10.18436 -10.16028 -7.90323 -6.67406 -5.86772 -5.85986 -5.85971 -4.83710 -4.83562 -4.83312 -1.25161 -1.09333 -1.07571 -1.05406 -0.90022 -0.87448 -0.82217 -0.79109 -0.78222 -0.76357 -0.75901 -0.74191 -0.70565 -0.65943 -0.64623 -0.62358 -0.61801 -0.61651 -0.58107 -0.57796 -0.55537 -0.55057 -0.54336 -0.52975 -0.50060 -0.49253 -0.48058 -0.47011 -0.46826 -0.46318 -0.45395 -0.44514 -0.44087 -0.43364 -0.43096 -0.41377 -0.39375 -0.38728 -0.38652 -0.38558 -0.37665 -0.36094 -0.35812 -0.34244 -0.34130 -0.33983 -0.33270 -0.32444 -0.31813 -0.28584 -0.27977 -0.27849 -0.27011 -0.25660 -0.25246 -0.11526 -0.04854 -0.03841 -0.02616 -0.01695 -0.00107 0.00886 0.01625 0.02176 0.02642 0.02679 0.03282 0.03791 0.04177 0.04330 0.04390 0.05255 0.05588 0.05901 0.06350 0.06743 0.06894 0.07377 0.07569 0.07902 0.08389 0.08700 0.09175 0.09425 0.09575 0.10015 0.10685 0.11209 0.11466 0.11641 0.12263 0.12698 0.12793 0.12878 0.13334 0.13390 0.13768 0.13822 0.14325 0.14999 0.15179 0.15592 0.15698 0.16243 0.16388 0.16703 0.17236 0.17360 0.17659 0.18092 0.18148 0.18261 0.19128 0.19275 0.19341 0.19754 0.20085 0.20274 0.20638 0.20679 0.21078 0.21304 0.21733 0.21956 0.22079 0.22419 0.22626 0.23157 0.23624 0.23673 0.23817 0.24241 0.24513 0.24938 0.25178 0.25361 0.25646 0.25840 0.26425 0.26816 0.27011 0.27336 0.27625 0.27664 0.28343 0.28400 0.28833 0.29111 0.29497 0.29930 0.30492 0.30681 0.31159 0.31449 0.31996 0.32262 0.32354 0.32479 0.32596 0.33442 0.33659 0.34570 0.34647 0.35696 0.36180 0.36386 0.36963 0.37102 0.38133 0.38298 0.38884 0.39597 0.39777 0.40812 0.41325 0.42253 0.42816 0.43541 0.44127 0.44832 0.46354 0.47081 0.48694 0.50132 0.51125 0.51855 0.52491 0.52579 0.53142 0.53852 0.54148 0.54448 0.55814 0.56029 0.56392 0.56644 0.57462 0.58074 0.58523 0.58996 0.59771 0.60701 0.60911 0.61509 0.62314 0.63684 0.64610 0.64653 0.64960 0.65479 0.66328 0.66524 0.67841 0.68356 0.69402 0.69808 0.69984 0.70499 0.71059 0.71449 0.71968 0.72140 0.72755 0.72940 0.73434 0.74473 0.75319 0.75694 0.76800 0.77025 0.77743 0.78315 0.79932 0.80281 0.81017 0.82505 0.83162 0.83320 0.83694 0.84600 0.85055 0.85358 0.85773 0.86498 0.87721 0.87876 0.88722 0.88811 0.89255 0.90170 0.90635 0.91419 0.92145 0.93174 0.93517 0.94257 0.95873 0.96530 0.98394 0.99573 1.00551 1.01298 1.01912 1.02358 1.03321 1.03865 1.04077 1.04886 1.05728 1.06365 1.06988 1.07939 1.08424 1.09712 1.10104 1.10328 1.11153 1.13003 1.13124 1.13923 1.16737 1.16996 1.17217 1.19221 1.19701 1.20502 1.22146 1.23745 1.24625 1.26694 1.27922 1.29714 1.30229 1.31514 1.33860 1.35793 1.36249 1.37514 1.40494 1.42107 1.44265 1.45465 1.47380 1.49236 1.51148 1.51875 1.52117 1.52940 1.53912 1.54357 1.55068 1.55794 1.56557 1.56813 1.57317 1.58026 1.58829 1.59390 1.60213 1.61509 1.62494 1.63303 1.64509 1.65013 1.65609 1.66133 1.67119 1.68471 1.68902 1.71123 1.71341 1.72605 1.73495 1.74483 1.75427 1.76558 1.77801 1.78119 1.78906 1.79163 1.80488 1.82912 1.83635 1.84987 1.85096 1.85828 1.87216 1.88415 1.88803 1.90338 1.91703 1.91816 1.92478 1.93343 1.93942 1.94453 1.95537 1.96012 1.97210 1.97780 1.98826 1.99686 2.00262 2.01431 2.03002 2.04316 2.05236 2.06265 2.06893 2.07800 2.08447 2.09404 2.10502 2.12820 2.13371 2.15348 2.19813 2.20708 2.24866 2.25005 2.28653 2.29297 2.30425 2.31124 2.32710 2.32951 2.35283 2.40616 2.41416 2.42599 2.43672 2.44543 2.47472 2.48036 2.49383 2.50815 2.51962 2.52642 2.59693 2.60612 2.62686 2.62848 2.64440 2.65626 2.66233 2.66463 2.68080 2.68757 2.70883 2.72529 2.73504 2.74828 2.75220 2.75419 2.76483 2.76773 2.77054 2.77622 2.77927 2.78732 2.79291 2.79657 2.80484 2.82037 2.83271 2.83508 2.83771 2.84872 2.85870 2.86877 2.87000 2.87142 2.87935 2.88247 2.88962 2.91603 2.93379 2.94272 2.94797 2.96155 2.98734 2.99225 3.03933 3.07138 3.09338 3.10415 3.11164 3.14612 3.17967 3.19634 3.21816 3.26657 3.27318 3.30478 3.31979 3.32405 3.34130 3.35724 3.37277 3.38894 3.41838 3.43870 3.49416 3.52237 3.53529 3.55372 3.61830 3.63000 3.65523 3.67392 3.75961 3.79776 3.81828 3.82154 3.82587 3.83303 3.84296 3.96768 3.99557 4.01133 4.04139 4.14247 4.14775 4.16038 4.16829 4.18192 4.23909 4.51580 4.71786 4.82637 4.83681 4.97306 4.99884 5.07711 5.08843 5.10925 5.15539 5.15727 5.21732 5.48499 5.63450 5.74866 6.23704 7.23059 7.99416 13.97684 14.07209 14.15297 17.36041 17.39766 17.52202 23.58669 23.61853 23.86511 23.91604 23.94392 23.95030 23.95806 23.99499 24.03025 24.05773 24.08775 24.10000 24.17668 24.18528 35.38439 49.87932 49.91915 49.96297 49.98386 163.36867 189.19382 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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.306678 -0.034734 0.003314 0.032824 -0.095531 -0.099493 -0.154191 0.666446 0.132753 -0.465131 -0.124636 -0.154096 -0.337405 -0.447895 0.024813 -0.072962 -0.148628 0.320607 -0.374085 -0.434905 -0.506717 0.193409 0.187806 0.193745 0.194588 0.172110 0.172810 0.187029 0.197851 0.173289 0.193757 0.192048 0.172616 0.178946 0.166327 0.00000 -2.6037 0.3107 2.9741 3.9650 -196.0443 -114.9257 -133.7345 10.7839 -12.8554 -7.6278 -47.8095 33.3091 14.5003 10.7839 -12.8554 -7.6278 -199.1383 11.3833 20.9860 -8.1116 -15.7586 19.7978 17.7851 7.5459 16.7791 30.7287 -7844.0361 -2529.8093 -975.0408 211.0231 -218.4174 114.5879 -69.7359 -41.4668 -35.2315 -1461.5555 -1200.4704 -600.6433 -16.7056 -7.8093 39.9860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction EPN CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.4216864 RMSD=3.962e-10 Dipole=1.125964,0.2573469,1.048524 Quadrupole=-27.9920168,17.8131364,10.1788804,-18.0148171,10.1478092,12.4308879 PG=C01 [X(C14H14N1O4P1S1)] 0 3.15602625 1.8201086312 -1.5569045896 0 1.7865149549 1.0657209978 -0.3911678855 0 0.3047882077 1.2398142196 -1.1317076091 0 1.6029451528 1.7366150123 1.0572634789 0 -4.607176077 -2.5270409093 -0.1374575698 0 -4.87855189 -1.1351045116 1.4955525118 0 -4.2620605936 -1.5363192824 0.5077114298 0 1.865396551 -0.6938295779 0.0140057188 0 -0.8250751733 0.5524361699 -0.7008484553 0 2.2745962116 -1.5919529789 -0.9790676249 0 1.4442218833 -1.1663019918 1.2633819303 0 1.9157153989 3.1367703551 1.3688468509 0 2.2632866372 -2.95965195 -0.7199296859 0 1.4370550819 -2.5367339878 1.5131329977 0 -1.2144202125 -0.5821542397 -1.411285563 0 -1.5501032525 1.018267733 0.394393804 0 1.8444412161 -3.4323805758 0.524538298 0 -3.0692675181 -0.8064635548 0.0834940582 0 -2.3501903858 -1.2722540876 -1.0177973101 0 -2.686840353 0.3311706122 0.7939409248 0 0.8545421623 4.0895336935 0.8625785864 0 2.5982073985 -1.2268968478 -1.9467557954 0 1.119751696 -0.4741296139 2.0289824131 0 1.9804134767 3.1468235313 2.4559586619 0 2.8989953208 3.3659771328 0.9540842547 0 2.5805998869 -3.654390614 -1.4886850206 0 1.1113042495 -2.9027423315 2.4797777997 0 -0.6199820905 -0.9162840236 -2.2511473696 0 -1.220526836 1.9017158181 0.9221500684 0 1.8353744608 -4.4980457378 0.7230725324 0 -2.6691315201 -2.1583388556 -1.5479883488 0 -3.2660301075 0.6702028495 1.6410460859 0 1.1303213225 5.1056532713 1.1595436769 0 0.7756877667 4.0625155529 -0.2264251154 0 -0.1211778524 3.8601344582 1.2952944876 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.156,1.8201,-1.5569;1.7865,1.0657,-.3912;.3048,1.2398,-1.1317;1.6029,1.7366,1.0573;-4.6072,-2.527,-.1375;-4.8786,-1.1351,1.4956;-4.2621,-1.5363,.5077;1.8654,-.6938,.014;-.8251,.5524,-.7008;2.2746,-1.592,-.9791;1.4442,-1.1663,1.2634;1.9157,3.1368,1.3688;2.2633,-2.9597,-.7199;1.4371,-2.5367,1.5131;-1.2144,-.5822,-1.4113;-1.5501,1.0183,.3944;1.8444,-3.4324,.5245;-3.0693,-.8065,.0835;-2.3502,-1.2723,-1.0178;-2.6868,.3312,.7939;.8545,4.0895,.8626;2.5982,-1.2269,-1.9468;1.1198,-.4741,2.029;1.9804,3.1468,2.456;2.899,3.366,.9541;2.5806,-3.6544,-1.4887;1.1113,-2.9027,2.4798;-.62,-.9163,-2.2511;-1.2205,1.9017,.9222;1.8354,-4.498,.7231;-2.6691,-2.1583,-1.548;-3.266,.6702,1.641;1.1303,5.1057,1.1595;.7757,4.0625,-.2264;-.1212,3.8601,1.2953; 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 EPN CONF61 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 583 A 562 A 562 896 583 84 84 1986.0707198402 35 35 35 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 -0.0409222162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.950283 0.000000 2.940594 1.665599 0.000000 3.041859 1.606783 2.592994 0.000000 9.009986 7.338364 6.269380 7.627039 0.000000 9.088742 7.268182 6.277718 7.102723 2.162835 0.000000 8.399777 6.645590 5.590234 6.738872 1.231616 1.231611 0.000000 3.233167 1.807320 2.736263 2.657880 6.728878 6.918854 6.204778 0.000000 4.264856 2.679509 1.390942 3.223123 4.909672 4.909444 4.199570 3.050055 0.000000 3.571131 2.765335 3.452875 3.959435 6.995819 7.582874 6.703841 1.400095 3.779388 0.000000 4.450049 2.799397 3.581083 2.914551 6.358725 6.327112 5.767981 1.400557 3.458608 2.428843 0.000000 3.439766 2.720954 3.527932 1.468109 8.769026 8.026645 7.793859 4.063450 4.298180 5.291722 4.330111 0.000000 4.933926 4.066820 4.651967 5.064523 6.908667 7.696960 6.790665 2.414732 4.676869 1.392078 2.796515 6.453693 0.000000 5.600185 4.089764 4.747581 4.300796 6.265563 6.469294 5.872957 2.413950 4.422886 2.793770 1.393022 5.695488 2.418282 0.000000 4.989276 3.572358 2.388666 4.405448 4.112908 4.709705 3.725734 3.395467 1.394133 3.657833 3.816209 5.599758 4.269065 4.404875 0.000000 5.157341 3.428174 2.412196 3.301081 4.711451 4.114381 3.727394 3.839481 1.393636 4.829904 3.807029 4.177261 5.622055 4.776267 2.436085 0.000000 5.800112 4.590729 5.190673 5.201983 6.548377 7.170703 6.394114 2.785811 4.950420 2.415168 2.416853 6.623570 1.395566 1.394800 4.607368 5.598941 0.000000 6.952990 5.225802 4.128949 5.407869 2.318268 2.318496 1.461303 4.936438 2.738284 5.504808 4.679018 6.484696 5.806707 5.034347 2.392726 2.394611 5.588783 0.000000 6.338120 4.792820 3.656826 5.383907 2.728273 3.567681 2.460113 4.378398 2.399151 4.635985 4.428608 6.582820 4.921403 4.727340 1.386018 2.807296 4.963857 1.395305 0.000000 6.471669 4.685611 3.672002 4.521822 3.567151 2.728703 2.459830 4.730939 2.397816 5.608727 4.419103 5.420833 6.133928 5.074311 2.804498 1.387051 5.896559 1.394703 2.442683 0.000000 4.037452 3.403512 3.521407 2.476739 8.637679 7.782408 7.612869 4.962103 4.216216 6.139015 5.303977 1.513326 7.360700 6.683559 5.592471 3.928637 7.594298 6.322503 6.523411 5.164436 0.000000 3.122081 2.887004 3.465363 4.335560 7.541982 8.231637 7.292697 2.160037 4.054279 1.083702 3.411794 5.522736 2.149352 3.877471 3.903659 5.265950 3.397001 6.034812 5.035043 6.153919 6.260764 0.000000 4.718954 2.944969 3.686696 2.462743 6.457988 6.058142 5.692663 2.159719 3.505448 3.410507 1.081909 3.756053 3.878403 2.149679 4.158782 3.468033 3.397025 4.630686 4.686189 4.082154 4.717823 4.308014 0.000000 4.386948 3.531956 4.394969 2.021761 9.072755 8.142647 8.043381 4.552689 4.956515 5.860201 4.506972 1.089082 6.888783 5.786794 6.250425 4.609268 6.858192 6.837861 7.095728 5.698549 2.166829 6.236585 3.746245 0.000000 2.959872 2.887645 3.949811 2.084517 9.605297 9.002398 8.689792 4.293496 4.952122 5.357987 4.770072 1.091514 6.574194 6.106702 6.172755 5.061568 6.893059 7.333986 7.277050 6.359030 2.170644 5.440573 4.366639 1.774105 0.000000 5.505081 4.910659 5.409251 6.041573 7.400058 8.419704 7.435982 3.396250 5.469616 2.146392 3.880182 7.397799 1.083667 3.401141 4.883319 6.514786 2.155061 6.519466 5.496272 6.988634 8.275027 2.470398 4.962068 7.885236 7.440031 0.000000 6.540720 4.944385 5.554644 4.877386 6.300166 6.322311 5.884659 3.395288 5.079784 3.877503 2.146084 6.193299 3.401239 1.083733 5.092592 5.177474 2.154291 5.254878 5.183963 5.265562 7.181447 4.961203 2.470111 6.111724 6.694806 4.297965 0.000000 4.714664 3.630302 2.599443 4.787991 4.791653 5.676360 4.610909 3.370091 2.145374 3.233156 4.083548 5.996780 3.851392 4.585528 1.081835 3.406832 4.484256 3.385500 2.154411 3.885950 6.076818 3.247442 4.641302 6.740011 6.402693 4.280456 5.415258 0.000000 5.030565 3.386147 2.642543 2.831520 5.675037 4.788759 4.608988 4.133341 2.147338 5.294925 4.077997 3.400134 6.202119 5.206903 3.408015 1.080568 6.164796 3.384586 3.887624 2.152470 3.015959 5.709778 3.513776 3.761500 4.372133 7.150595 5.562954 4.286210 0.000000 6.845545 5.674453 6.221410 6.247936 6.792042 7.548702 6.782103 3.869850 5.883274 3.396406 3.397860 7.662499 2.152213 2.151650 5.402864 6.480679 1.084039 6.171900 5.563750 6.616402 8.644537 4.290724 4.290620 7.840150 7.938987 2.481731 2.480984 5.263438 7.094724 0.000000 7.054118 5.620105 4.534857 6.341028 2.425192 3.897652 2.673992 5.014634 3.386221 5.008484 5.080120 7.587287 5.065228 5.135603 2.149240 3.887917 5.127464 2.156249 1.080728 3.417982 7.567233 5.363903 5.476031 8.111388 8.233011 5.459063 5.573933 2.497228 4.968308 5.560802 0.000000 7.265809 5.460269 4.556683 5.018462 3.896680 2.424980 2.673063 5.553322 3.384760 6.533061 5.069700 5.745305 7.023062 5.693840 3.885129 2.149348 6.647909 2.155279 3.417799 1.080736 5.410818 7.131661 4.549184 5.858575 6.763627 7.917096 5.712308 4.966657 2.493495 7.319686 4.304286 0.000000 4.719891 4.376797 4.569032 3.403565 9.636343 8.669863 8.580120 5.957063 5.293054 7.123268 6.280664 2.130059 8.358539 7.656709 6.667693 4.947408 8.591346 7.331272 7.585017 6.123730 1.093957 7.204511 5.647124 2.498072 2.489356 9.265786 8.116513 7.138635 3.980962 9.639432 8.633201 6.263623 0.000000 3.530521 3.166968 3.001487 2.782449 8.509136 7.870889 7.567352 4.885498 3.886924 5.897984 5.477864 2.168308 7.194952 6.856644 5.190123 3.881000 7.607868 6.211818 6.233550 5.191645 1.092189 5.853119 5.078030 3.079779 2.527292 8.025064 7.480039 5.553003 3.158030 8.678000 7.232727 5.597385 1.770540 0.000000 4.799668 3.780502 3.596924 2.745650 7.935551 6.901096 6.847548 5.130962 3.926949 6.374772 5.264652 2.162776 7.500419 6.587524 5.315513 3.306003 7.592002 5.651268 6.054775 4.391761 1.091740 6.616935 4.567718 2.504524 3.079296 8.456845 6.975566 5.969944 2.276666 8.603180 7.127296 4.492806 1.770874 1.777908 0.000000 C14H14NO4PS 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7192,-.0906,-1.2572;-2.0588,-.1546,-.2361;-.8806,-.8547,-1.1825;-2.0624,-1.0168,1.1198;5.2588,.2681,-.5892;5.0308,-1.2996,.8833;4.57,-.5502,.0214;-1.3134,1.4,.3061;.4704,-.7821,-.8597;-1.3697,2.5048,-.5522;-.6164,1.4822,1.5181;-2.9336,-2.1725,1.3659;-.7305,3.689,-.1959;.0194,2.6718,1.8659;1.2566,.154,-1.53;1.0091,-1.6496,.0887;-.0359,3.773,1.0116;3.1446,-.6345,-.2895;2.6108,.2312,-1.2447;2.3633,-1.5762,.3797;-2.4545,-3.4168,.6501;-1.9068,2.4408,-1.4913;-.5649,.6268,2.1786;-2.8983,-2.2916,2.4478;-3.9495,-1.901,1.0731;-.7748,4.5439,-.8603;.5588,2.7358,2.8037;.7991,.8152,-2.2538;.371,-2.3638,.5891;.462,4.696,1.2859;3.2402,.9527,-1.7459;2.8057,-2.2362,1.1123;-3.1239,-4.2435,.9053;-2.4698,-3.2885,-.4344;-1.4437,-3.6872,.9617; 0.3826842 0.1862582 0.1490203 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= 562 RedAO= T EigKep= 1.55D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 8.53D-07 NBFU= 561 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= 577 575 576 576 577 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.42168640752 -1637.42168640788 -0.000000000367 -1637.42168641 2 1.632694680782e+03 -7.825116752379e+03 2.568955879521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.3070 374.92 0.0120 0.000 84 85 0.70534 -1637.30015809 2 Singlet-A 3.4282 361.66 0.0187 0.000 83 85 0.70483 3 Singlet-A 3.7105 334.15 0.0170 0.000 82 85 0.69889 4 Singlet-A 3.8121 325.23 0.0013 0.000 77 85 -0.18571 78 85 0.66623 5 Singlet-A 3.8567 321.47 0.0176 0.000 79 85 0.48328 80 85 0.12978 81 85 0.47929 6 Singlet-A 3.9970 310.19 0.1038 0.000 79 85 -0.35443 80 85 0.56436 81 85 0.21240 7 Singlet-A 4.0140 308.88 0.2466 0.000 79 85 -0.35299 80 85 -0.38923 81 85 0.46474 8 Singlet-A 4.4757 277.02 0.0004 0.000 73 85 0.26056 74 85 0.64086 9 Singlet-A 4.8077 257.89 0.0431 0.000 83 86 -0.39654 84 86 0.57132 10 Singlet-A 4.9278 251.60 0.0501 0.000 83 86 0.57710 84 86 0.39158 PT24609.300S 2024-09-17T19:27:15.000 -88.81525 -77.19094 -19.17661 -19.17658 -19.17585 -19.16371 -14.57112 -10.26668 -10.24603 -10.23215 -10.20835 -10.20816 -10.20262 -10.19764 -10.19750 -10.19257 -10.19225 -10.18690 -10.18455 -10.18436 -10.16028 -7.90323 -6.67406 -5.86772 -5.85986 -5.85971 -4.83710 -4.83562 -4.83312 -1.25161 -1.09333 -1.07571 -1.05406 -0.90022 -0.87448 -0.82217 -0.79109 -0.78222 -0.76357 -0.75901 -0.74191 -0.70565 -0.65943 -0.64623 -0.62358 -0.61801 -0.61651 -0.58107 -0.57796 -0.55537 -0.55057 -0.54336 -0.52975 -0.50060 -0.49253 -0.48058 -0.47011 -0.46826 -0.46318 -0.45395 -0.44514 -0.44087 -0.43364 -0.43096 -0.41377 -0.39375 -0.38728 -0.38652 -0.38558 -0.37665 -0.36094 -0.35812 -0.34244 -0.34130 -0.33983 -0.33270 -0.32444 -0.31813 -0.28584 -0.27977 -0.27849 -0.27011 -0.25660 -0.25246 -0.11526 -0.04854 -0.03841 -0.02616 -0.01695 -0.00107 0.00886 0.01625 0.02176 0.02642 0.02679 0.03282 0.03791 0.04177 0.04330 0.04390 0.05255 0.05588 0.05901 0.06350 0.06743 0.06894 0.07377 0.07569 0.07902 0.08389 0.08700 0.09175 0.09425 0.09575 0.10015 0.10685 0.11209 0.11466 0.11641 0.12263 0.12698 0.12793 0.12878 0.13334 0.13390 0.13768 0.13822 0.14325 0.14999 0.15179 0.15592 0.15698 0.16243 0.16388 0.16703 0.17236 0.17360 0.17659 0.18092 0.18148 0.18261 0.19128 0.19275 0.19341 0.19754 0.20085 0.20274 0.20638 0.20679 0.21078 0.21304 0.21733 0.21956 0.22079 0.22419 0.22626 0.23157 0.23624 0.23673 0.23817 0.24241 0.24513 0.24938 0.25178 0.25361 0.25646 0.25840 0.26425 0.26816 0.27011 0.27336 0.27625 0.27664 0.28343 0.28400 0.28833 0.29111 0.29497 0.29930 0.30492 0.30681 0.31159 0.31449 0.31996 0.32262 0.32354 0.32479 0.32596 0.33442 0.33659 0.34570 0.34647 0.35696 0.36180 0.36386 0.36963 0.37102 0.38133 0.38298 0.38884 0.39597 0.39777 0.40812 0.41325 0.42253 0.42816 0.43541 0.44127 0.44832 0.46354 0.47081 0.48694 0.50132 0.51125 0.51855 0.52491 0.52579 0.53142 0.53852 0.54148 0.54448 0.55814 0.56029 0.56392 0.56644 0.57462 0.58074 0.58523 0.58996 0.59771 0.60701 0.60911 0.61509 0.62314 0.63684 0.64610 0.64653 0.64960 0.65479 0.66328 0.66524 0.67841 0.68356 0.69402 0.69808 0.69984 0.70499 0.71059 0.71449 0.71968 0.72140 0.72755 0.72940 0.73434 0.74473 0.75319 0.75694 0.76800 0.77025 0.77743 0.78315 0.79932 0.80281 0.81017 0.82505 0.83162 0.83320 0.83694 0.84600 0.85055 0.85358 0.85773 0.86498 0.87721 0.87876 0.88722 0.88811 0.89255 0.90170 0.90635 0.91419 0.92145 0.93174 0.93517 0.94257 0.95873 0.96530 0.98394 0.99573 1.00551 1.01298 1.01912 1.02358 1.03321 1.03865 1.04077 1.04886 1.05728 1.06365 1.06988 1.07939 1.08424 1.09712 1.10104 1.10328 1.11153 1.13003 1.13124 1.13923 1.16737 1.16996 1.17217 1.19221 1.19701 1.20502 1.22146 1.23745 1.24625 1.26694 1.27922 1.29714 1.30229 1.31514 1.33860 1.35793 1.36249 1.37514 1.40494 1.42107 1.44265 1.45465 1.47380 1.49236 1.51148 1.51875 1.52117 1.52940 1.53912 1.54357 1.55068 1.55794 1.56557 1.56813 1.57317 1.58026 1.58829 1.59390 1.60213 1.61509 1.62494 1.63303 1.64509 1.65013 1.65609 1.66133 1.67119 1.68471 1.68902 1.71123 1.71341 1.72605 1.73495 1.74483 1.75427 1.76558 1.77801 1.78119 1.78906 1.79163 1.80488 1.82912 1.83635 1.84987 1.85096 1.85828 1.87216 1.88415 1.88803 1.90338 1.91703 1.91816 1.92478 1.93343 1.93942 1.94453 1.95537 1.96012 1.97210 1.97780 1.98826 1.99686 2.00262 2.01431 2.03002 2.04316 2.05236 2.06265 2.06893 2.07800 2.08447 2.09404 2.10502 2.12820 2.13371 2.15348 2.19813 2.20708 2.24866 2.25005 2.28653 2.29297 2.30425 2.31124 2.32710 2.32951 2.35283 2.40616 2.41416 2.42599 2.43672 2.44543 2.47472 2.48036 2.49383 2.50815 2.51962 2.52642 2.59693 2.60612 2.62686 2.62848 2.64440 2.65626 2.66233 2.66463 2.68080 2.68757 2.70883 2.72529 2.73504 2.74828 2.75220 2.75419 2.76483 2.76773 2.77054 2.77622 2.77927 2.78732 2.79291 2.79657 2.80484 2.82037 2.83271 2.83508 2.83771 2.84872 2.85870 2.86877 2.87000 2.87142 2.87935 2.88247 2.88962 2.91603 2.93379 2.94272 2.94797 2.96155 2.98734 2.99225 3.03933 3.07138 3.09338 3.10415 3.11164 3.14612 3.17967 3.19634 3.21816 3.26657 3.27318 3.30478 3.31979 3.32405 3.34130 3.35724 3.37277 3.38894 3.41838 3.43870 3.49416 3.52237 3.53529 3.55372 3.61830 3.63000 3.65523 3.67392 3.75961 3.79776 3.81828 3.82154 3.82587 3.83303 3.84296 3.96768 3.99557 4.01133 4.04139 4.14247 4.14775 4.16038 4.16829 4.18192 4.23909 4.51580 4.71786 4.82637 4.83681 4.97306 4.99884 5.07711 5.08843 5.10925 5.15539 5.15727 5.21732 5.48499 5.63450 5.74866 6.23704 7.23059 7.99416 13.97684 14.07209 14.15297 17.36041 17.39766 17.52202 23.58669 23.61853 23.86511 23.91604 23.94392 23.95030 23.95806 23.99499 24.03025 24.05773 24.08775 24.10000 24.17668 24.18528 35.38439 49.87932 49.91915 49.96297 49.98386 163.36867 189.19382 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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.306678 -0.034734 0.003314 0.032824 -0.095531 -0.099493 -0.154191 0.666446 0.132753 -0.465131 -0.124636 -0.154096 -0.337405 -0.447895 0.024813 -0.072961 -0.148628 0.320607 -0.374085 -0.434905 -0.506717 0.193409 0.187806 0.193745 0.194588 0.172110 0.172810 0.187029 0.197851 0.173289 0.193757 0.192048 0.172616 0.178946 0.166327 -0.00000 -2.6037 0.3107 2.9741 3.9650 -196.0443 -114.9257 -133.7345 10.7839 -12.8554 -7.6278 -47.8095 33.3091 14.5003 10.7839 -12.8554 -7.6278 -199.1383 11.3833 20.9860 -8.1116 -15.7586 19.7978 17.7851 7.5459 16.7791 30.7287 -7844.0361 -2529.8093 -975.0408 211.0231 -218.4174 114.5879 -69.7359 -41.4668 -35.2315 -1461.5555 -1200.4704 -600.6433 -16.7056 -7.8093 39.9860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum EPN CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.4216864 RMSD=3.957e-10 PG=C01 [X(C14H14N1O4P1S1)] 0 3.15602625 1.8201086312 -1.5569045896 0 1.7865149549 1.0657209978 -0.3911678855 0 0.3047882077 1.2398142196 -1.1317076091 0 1.6029451528 1.7366150123 1.0572634789 0 -4.607176077 -2.5270409093 -0.1374575698 0 -4.87855189 -1.1351045116 1.4955525118 0 -4.2620605936 -1.5363192824 0.5077114298 0 1.865396551 -0.6938295779 0.0140057188 0 -0.8250751733 0.5524361699 -0.7008484553 0 2.2745962116 -1.5919529789 -0.9790676249 0 1.4442218833 -1.1663019918 1.2633819303 0 1.9157153989 3.1367703551 1.3688468509 0 2.2632866372 -2.95965195 -0.7199296859 0 1.4370550819 -2.5367339878 1.5131329977 0 -1.2144202125 -0.5821542397 -1.411285563 0 -1.5501032525 1.018267733 0.394393804 0 1.8444412161 -3.4323805758 0.524538298 0 -3.0692675181 -0.8064635548 0.0834940582 0 -2.3501903858 -1.2722540876 -1.0177973101 0 -2.686840353 0.3311706122 0.7939409248 0 0.8545421623 4.0895336935 0.8625785864 0 2.5982073985 -1.2268968478 -1.9467557954 0 1.119751696 -0.4741296139 2.0289824131 0 1.9804134767 3.1468235313 2.4559586619 0 2.8989953208 3.3659771328 0.9540842547 0 2.5805998869 -3.654390614 -1.4886850206 0 1.1113042495 -2.9027423315 2.4797777997 0 -0.6199820905 -0.9162840236 -2.2511473696 0 -1.220526836 1.9017158181 0.9221500684 0 1.8353744608 -4.4980457378 0.7230725324 0 -2.6691315201 -2.1583388556 -1.5479883488 0 -3.2660301075 0.6702028495 1.6410460859 0 1.1303213225 5.1056532713 1.1595436769 0 0.7756877667 4.0625155529 -0.2264251154 0 -0.1211778524 3.8601344582 1.2952944876 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.156,1.8201,-1.5569;1.7865,1.0657,-.3912;.3048,1.2398,-1.1317;1.6029,1.7366,1.0573;-4.6072,-2.527,-.1375;-4.8786,-1.1351,1.4956;-4.2621,-1.5363,.5077;1.8654,-.6938,.014;-.8251,.5524,-.7008;2.2746,-1.592,-.9791;1.4442,-1.1663,1.2634;1.9157,3.1368,1.3688;2.2633,-2.9597,-.7199;1.4371,-2.5367,1.5131;-1.2144,-.5822,-1.4113;-1.5501,1.0183,.3944;1.8444,-3.4324,.5245;-3.0693,-.8065,.0835;-2.3502,-1.2723,-1.0178;-2.6868,.3312,.7939;.8545,4.0895,.8626;2.5982,-1.2269,-1.9468;1.1198,-.4741,2.029;1.9804,3.1468,2.456;2.899,3.366,.9541;2.5806,-3.6544,-1.4887;1.1113,-2.9027,2.4798;-.62,-.9163,-2.2511;-1.2205,1.9017,.9222;1.8354,-4.498,.7231;-2.6691,-2.1583,-1.548;-3.266,.6702,1.641;1.1303,5.1057,1.1595;.7757,4.0625,-.2264;-.1212,3.8601,1.2953; 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 EPN CONF61 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1087 A 961 A 961 1400 1087 84 84 1986.0707198402 35 35 35 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 -0.0409222162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.950283 0.000000 2.940594 1.665599 0.000000 3.041859 1.606783 2.592994 0.000000 9.009986 7.338364 6.269380 7.627039 0.000000 9.088742 7.268182 6.277718 7.102723 2.162835 0.000000 8.399777 6.645590 5.590234 6.738872 1.231616 1.231611 0.000000 3.233167 1.807320 2.736263 2.657880 6.728878 6.918854 6.204778 0.000000 4.264856 2.679509 1.390942 3.223123 4.909672 4.909444 4.199570 3.050055 0.000000 3.571131 2.765335 3.452875 3.959435 6.995819 7.582874 6.703841 1.400095 3.779388 0.000000 4.450049 2.799397 3.581083 2.914551 6.358725 6.327112 5.767981 1.400557 3.458608 2.428843 0.000000 3.439766 2.720954 3.527932 1.468109 8.769026 8.026645 7.793859 4.063450 4.298180 5.291722 4.330111 0.000000 4.933926 4.066820 4.651967 5.064523 6.908667 7.696960 6.790665 2.414732 4.676869 1.392078 2.796515 6.453693 0.000000 5.600185 4.089764 4.747581 4.300796 6.265563 6.469294 5.872957 2.413950 4.422886 2.793770 1.393022 5.695488 2.418282 0.000000 4.989276 3.572358 2.388666 4.405448 4.112908 4.709705 3.725734 3.395467 1.394133 3.657833 3.816209 5.599758 4.269065 4.404875 0.000000 5.157341 3.428174 2.412196 3.301081 4.711451 4.114381 3.727394 3.839481 1.393636 4.829904 3.807029 4.177261 5.622055 4.776267 2.436085 0.000000 5.800112 4.590729 5.190673 5.201983 6.548377 7.170703 6.394114 2.785811 4.950420 2.415168 2.416853 6.623570 1.395566 1.394800 4.607368 5.598941 0.000000 6.952990 5.225802 4.128949 5.407869 2.318268 2.318496 1.461303 4.936438 2.738284 5.504808 4.679018 6.484696 5.806707 5.034347 2.392726 2.394611 5.588783 0.000000 6.338120 4.792820 3.656826 5.383907 2.728273 3.567681 2.460113 4.378398 2.399151 4.635985 4.428608 6.582820 4.921403 4.727340 1.386018 2.807296 4.963857 1.395305 0.000000 6.471669 4.685611 3.672002 4.521822 3.567151 2.728703 2.459830 4.730939 2.397816 5.608727 4.419103 5.420833 6.133928 5.074311 2.804498 1.387051 5.896559 1.394703 2.442683 0.000000 4.037452 3.403512 3.521407 2.476739 8.637679 7.782408 7.612869 4.962103 4.216216 6.139015 5.303977 1.513326 7.360700 6.683559 5.592471 3.928637 7.594298 6.322503 6.523411 5.164436 0.000000 3.122081 2.887004 3.465363 4.335560 7.541982 8.231637 7.292697 2.160037 4.054279 1.083702 3.411794 5.522736 2.149352 3.877471 3.903659 5.265950 3.397001 6.034812 5.035043 6.153919 6.260764 0.000000 4.718954 2.944969 3.686696 2.462743 6.457988 6.058142 5.692663 2.159719 3.505448 3.410507 1.081909 3.756053 3.878403 2.149679 4.158782 3.468033 3.397025 4.630686 4.686189 4.082154 4.717823 4.308014 0.000000 4.386948 3.531956 4.394969 2.021761 9.072755 8.142647 8.043381 4.552689 4.956515 5.860201 4.506972 1.089082 6.888783 5.786794 6.250425 4.609268 6.858192 6.837861 7.095728 5.698549 2.166829 6.236585 3.746245 0.000000 2.959872 2.887645 3.949811 2.084517 9.605297 9.002398 8.689792 4.293496 4.952122 5.357987 4.770072 1.091514 6.574194 6.106702 6.172755 5.061568 6.893059 7.333986 7.277050 6.359030 2.170644 5.440573 4.366639 1.774105 0.000000 5.505081 4.910659 5.409251 6.041573 7.400058 8.419704 7.435982 3.396250 5.469616 2.146392 3.880182 7.397799 1.083667 3.401141 4.883319 6.514786 2.155061 6.519466 5.496272 6.988634 8.275027 2.470398 4.962068 7.885236 7.440031 0.000000 6.540720 4.944385 5.554644 4.877386 6.300166 6.322311 5.884659 3.395288 5.079784 3.877503 2.146084 6.193299 3.401239 1.083733 5.092592 5.177474 2.154291 5.254878 5.183963 5.265562 7.181447 4.961203 2.470111 6.111724 6.694806 4.297965 0.000000 4.714664 3.630302 2.599443 4.787991 4.791653 5.676360 4.610909 3.370091 2.145374 3.233156 4.083548 5.996780 3.851392 4.585528 1.081835 3.406832 4.484256 3.385500 2.154411 3.885950 6.076818 3.247442 4.641302 6.740011 6.402693 4.280456 5.415258 0.000000 5.030565 3.386147 2.642543 2.831520 5.675037 4.788759 4.608988 4.133341 2.147338 5.294925 4.077997 3.400134 6.202119 5.206903 3.408015 1.080568 6.164796 3.384586 3.887624 2.152470 3.015959 5.709778 3.513776 3.761500 4.372133 7.150595 5.562954 4.286210 0.000000 6.845545 5.674453 6.221410 6.247936 6.792042 7.548702 6.782103 3.869850 5.883274 3.396406 3.397860 7.662499 2.152213 2.151650 5.402864 6.480679 1.084039 6.171900 5.563750 6.616402 8.644537 4.290724 4.290620 7.840150 7.938987 2.481731 2.480984 5.263438 7.094724 0.000000 7.054118 5.620105 4.534857 6.341028 2.425192 3.897652 2.673992 5.014634 3.386221 5.008484 5.080120 7.587287 5.065228 5.135603 2.149240 3.887917 5.127464 2.156249 1.080728 3.417982 7.567233 5.363903 5.476031 8.111388 8.233011 5.459063 5.573933 2.497228 4.968308 5.560802 0.000000 7.265809 5.460269 4.556683 5.018462 3.896680 2.424980 2.673063 5.553322 3.384760 6.533061 5.069700 5.745305 7.023062 5.693840 3.885129 2.149348 6.647909 2.155279 3.417799 1.080736 5.410818 7.131661 4.549184 5.858575 6.763627 7.917096 5.712308 4.966657 2.493495 7.319686 4.304286 0.000000 4.719891 4.376797 4.569032 3.403565 9.636343 8.669863 8.580120 5.957063 5.293054 7.123268 6.280664 2.130059 8.358539 7.656709 6.667693 4.947408 8.591346 7.331272 7.585017 6.123730 1.093957 7.204511 5.647124 2.498072 2.489356 9.265786 8.116513 7.138635 3.980962 9.639432 8.633201 6.263623 0.000000 3.530521 3.166968 3.001487 2.782449 8.509136 7.870889 7.567352 4.885498 3.886924 5.897984 5.477864 2.168308 7.194952 6.856644 5.190123 3.881000 7.607868 6.211818 6.233550 5.191645 1.092189 5.853119 5.078030 3.079779 2.527292 8.025064 7.480039 5.553003 3.158030 8.678000 7.232727 5.597385 1.770540 0.000000 4.799668 3.780502 3.596924 2.745650 7.935551 6.901096 6.847548 5.130962 3.926949 6.374772 5.264652 2.162776 7.500419 6.587524 5.315513 3.306003 7.592002 5.651268 6.054775 4.391761 1.091740 6.616935 4.567718 2.504524 3.079296 8.456845 6.975566 5.969944 2.276666 8.603180 7.127296 4.492806 1.770874 1.777908 0.000000 C14H14NO4PS 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7192,-.0906,-1.2572;-2.0588,-.1546,-.2361;-.8806,-.8547,-1.1825;-2.0624,-1.0168,1.1198;5.2588,.2681,-.5892;5.0308,-1.2996,.8833;4.57,-.5502,.0214;-1.3134,1.4,.3061;.4704,-.7821,-.8597;-1.3697,2.5048,-.5522;-.6164,1.4822,1.5181;-2.9336,-2.1725,1.3659;-.7305,3.689,-.1959;.0194,2.6718,1.8659;1.2566,.154,-1.53;1.0091,-1.6496,.0887;-.0359,3.773,1.0116;3.1446,-.6345,-.2895;2.6108,.2312,-1.2447;2.3633,-1.5762,.3797;-2.4545,-3.4168,.6501;-1.9068,2.4408,-1.4913;-.5649,.6268,2.1786;-2.8983,-2.2916,2.4478;-3.9495,-1.901,1.0731;-.7748,4.5439,-.8603;.5588,2.7358,2.8037;.7991,.8152,-2.2538;.371,-2.3638,.5891;.462,4.696,1.2859;3.2402,.9527,-1.7459;2.8057,-2.2362,1.1123;-3.1239,-4.2435,.9053;-2.4698,-3.2885,-.4344;-1.4437,-3.6872,.9617; 0.3826842 0.1862582 0.1490203 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= 961 RedAO= T EigKep= 1.08D-06 NBF= 961 NBsUse= 959 1.00D-06 EigRej= 9.36D-07 NBFU= 959 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= 1070 1067 1070 1070 1070 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.42579624354 -1637.51369278531 -0.087896541777 -1637.51185966548 0.001833119834 -1637.51546826463 -0.003608599150 -1637.51550751757 -0.000039252938 -1637.51551855353 -0.000011035964 -1637.51551937546 -0.000000821923 -1637.51551942058 -0.000000045128 -1637.51551942917 -0.000000008584 -1637.51551942954 -0.000000000374 -1637.51551942953 0.000000000009 -1637.51551942979 -0.000000000256 -1637.51551943 12 1.632290864568e+03 -7.825468045474e+03 2.569617155808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413195954 LenY= 1412013298 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. PT28751.500S 2024-09-17T20:31:34.000 -88.81238 -77.17831 -19.17490 -19.17487 -19.17424 -19.16164 -14.56824 -10.26402 -10.24317 -10.22957 -10.20609 -10.20593 -10.19894 -10.19518 -10.19497 -10.19019 -10.19000 -10.18517 -10.18266 -10.18250 -10.15864 -7.89981 -6.65802 -5.86330 -5.85706 -5.85694 -4.82134 -4.81979 -4.81756 -1.24529 -1.08669 -1.07018 -1.04816 -0.89693 -0.87163 -0.81811 -0.78633 -0.77977 -0.76127 -0.75679 -0.73629 -0.70162 -0.65566 -0.64368 -0.62079 -0.61536 -0.61414 -0.57840 -0.57494 -0.55262 -0.54728 -0.54127 -0.52672 -0.49793 -0.49020 -0.47846 -0.46783 -0.46638 -0.46108 -0.45193 -0.44275 -0.43881 -0.43159 -0.42872 -0.41158 -0.39216 -0.38618 -0.38545 -0.38433 -0.37506 -0.35885 -0.35641 -0.33993 -0.33908 -0.33873 -0.33108 -0.32316 -0.31675 -0.28491 -0.27859 -0.27729 -0.26936 -0.25562 -0.25172 -0.11282 -0.04810 -0.03811 -0.02583 -0.01523 -0.00157 0.00810 0.01481 0.02020 0.02480 0.02615 0.03151 0.03647 0.03956 0.04190 0.04239 0.05073 0.05384 0.05742 0.06182 0.06575 0.06666 0.07230 0.07394 0.07735 0.08270 0.08574 0.08962 0.09231 0.09358 0.09757 0.10567 0.11014 0.11314 0.11453 0.11940 0.12400 0.12655 0.12719 0.13040 0.13151 0.13471 0.13582 0.13932 0.14683 0.14807 0.15229 0.15367 0.15915 0.16067 0.16409 0.16781 0.16978 0.17260 0.17554 0.17758 0.17863 0.18583 0.18641 0.18769 0.18976 0.19392 0.19570 0.19844 0.19875 0.20333 0.20621 0.20997 0.21119 0.21430 0.21461 0.21772 0.22108 0.22824 0.22982 0.23117 0.23384 0.23783 0.24285 0.24322 0.24584 0.24783 0.25084 0.25597 0.25799 0.25930 0.26352 0.26674 0.26975 0.27008 0.27213 0.27698 0.28216 0.28452 0.28885 0.29204 0.29334 0.30016 0.30045 0.30315 0.30826 0.30984 0.31303 0.31702 0.31944 0.32212 0.32358 0.32525 0.32757 0.33629 0.33808 0.33922 0.34392 0.34872 0.35335 0.35628 0.36052 0.36444 0.36625 0.37241 0.37873 0.38170 0.38785 0.38969 0.39366 0.40033 0.40405 0.40832 0.41668 0.41721 0.41873 0.42676 0.42971 0.43471 0.43960 0.44372 0.44619 0.44774 0.45459 0.45831 0.46415 0.46850 0.47421 0.47733 0.47899 0.48161 0.48600 0.48907 0.49318 0.50215 0.50743 0.50942 0.51382 0.52051 0.52238 0.52245 0.52602 0.52949 0.53673 0.53743 0.54262 0.54874 0.55111 0.55507 0.56266 0.56637 0.57330 0.57635 0.57872 0.58187 0.58239 0.58460 0.58805 0.59761 0.59950 0.60349 0.60687 0.60972 0.61217 0.61409 0.61782 0.62070 0.62787 0.63271 0.63723 0.64261 0.64530 0.64790 0.65227 0.65652 0.66032 0.66790 0.67211 0.67372 0.67917 0.68203 0.69377 0.69719 0.70139 0.70414 0.71448 0.71718 0.72121 0.72272 0.72732 0.73304 0.74068 0.74662 0.75477 0.75786 0.75831 0.76065 0.76618 0.77380 0.78687 0.78750 0.79610 0.80205 0.80844 0.81640 0.81827 0.82279 0.82554 0.83426 0.83589 0.84005 0.84339 0.85257 0.86207 0.86415 0.87315 0.87598 0.88948 0.89425 0.90200 0.92133 0.92263 0.92425 0.93354 0.93604 0.94462 0.94970 0.95109 0.96624 0.96934 0.97217 0.97668 0.98025 0.99261 0.99549 1.00348 1.00993 1.01334 1.01811 1.02289 1.02991 1.03480 1.03811 1.04404 1.04531 1.05359 1.05715 1.05884 1.06097 1.07860 1.08007 1.08357 1.09187 1.09802 1.10410 1.10827 1.11641 1.11964 1.12246 1.12894 1.13208 1.13369 1.13948 1.14241 1.14717 1.14805 1.16099 1.16258 1.17516 1.17740 1.17995 1.18699 1.19221 1.19857 1.20527 1.21035 1.21408 1.22047 1.22478 1.22605 1.22741 1.23190 1.23991 1.24617 1.25064 1.25382 1.25873 1.26515 1.26696 1.27179 1.27638 1.27713 1.28764 1.29178 1.29689 1.30109 1.30302 1.30597 1.31480 1.31684 1.32259 1.32408 1.32961 1.33604 1.34096 1.34251 1.34714 1.35136 1.35635 1.36729 1.36883 1.37243 1.37829 1.38290 1.38876 1.39437 1.39744 1.40139 1.40262 1.40837 1.41310 1.41918 1.42274 1.42705 1.43292 1.43438 1.44205 1.44677 1.44919 1.45032 1.45882 1.46647 1.46872 1.47156 1.48072 1.49175 1.50115 1.50772 1.51197 1.51742 1.52989 1.53484 1.53978 1.55055 1.56517 1.56707 1.57947 1.58854 1.59220 1.59519 1.60552 1.61729 1.62056 1.62452 1.63488 1.63769 1.64621 1.65208 1.65689 1.66169 1.67532 1.68012 1.68320 1.70002 1.70588 1.71742 1.72401 1.72735 1.72961 1.74605 1.75377 1.76192 1.76487 1.77490 1.78743 1.82097 1.82327 1.83635 1.85389 1.86380 1.87293 1.87648 1.88098 1.89209 1.89457 1.89882 1.92457 1.92954 1.93900 1.94983 1.95392 1.95999 1.96945 1.97395 1.97577 1.99191 1.99878 2.01211 2.01631 2.02254 2.02640 2.03536 2.04039 2.05870 2.06829 2.07012 2.07636 2.08488 2.11346 2.11762 2.12418 2.12701 2.14336 2.16500 2.16588 2.18142 2.18693 2.19783 2.21401 2.22697 2.23940 2.26262 2.27312 2.28590 2.29395 2.30174 2.32389 2.33076 2.34215 2.35228 2.36238 2.36595 2.37394 2.38962 2.40094 2.41327 2.42180 2.44325 2.45621 2.46652 2.46667 2.47572 2.48445 2.49694 2.51697 2.52927 2.53173 2.55403 2.56385 2.57589 2.58909 2.60628 2.65202 2.65510 2.66666 2.67325 2.68899 2.70063 2.70660 2.72232 2.73240 2.73787 2.75998 2.77537 2.78159 2.78398 2.80069 2.80311 2.80814 2.81811 2.82538 2.83704 2.84526 2.85998 2.86596 2.88046 2.88329 2.88728 2.89290 2.89735 2.90341 2.90856 2.91811 2.92413 2.93482 2.93821 2.95788 2.97597 2.97744 2.98088 3.00357 3.01234 3.01997 3.03128 3.03899 3.05483 3.06434 3.07591 3.09671 3.10334 3.11128 3.12184 3.12599 3.13720 3.13887 3.16429 3.17218 3.17605 3.18251 3.19063 3.20684 3.21985 3.22971 3.24970 3.25119 3.25860 3.26390 3.26992 3.28065 3.28941 3.29470 3.30167 3.30807 3.31431 3.32107 3.32830 3.33696 3.34117 3.35523 3.36005 3.36582 3.37189 3.39288 3.39563 3.40023 3.40326 3.40602 3.41905 3.42442 3.43424 3.44043 3.44328 3.45406 3.46666 3.47696 3.49588 3.51193 3.52444 3.53242 3.54381 3.56075 3.56237 3.57011 3.58707 3.59339 3.60581 3.61417 3.62486 3.62775 3.63735 3.64850 3.65081 3.66470 3.66667 3.66970 3.67510 3.68013 3.68900 3.70487 3.71786 3.72604 3.73728 3.74713 3.74979 3.78041 3.79348 3.79577 3.80695 3.81599 3.82907 3.83594 3.84141 3.86349 3.86727 3.86999 3.88432 3.92572 3.94123 3.95955 3.96099 3.98160 3.99751 4.02182 4.03745 4.08161 4.08860 4.10253 4.12209 4.14261 4.17159 4.18126 4.18710 4.19176 4.19961 4.21247 4.22531 4.24130 4.24476 4.25358 4.26360 4.27047 4.29121 4.29984 4.30556 4.31547 4.32081 4.32791 4.33232 4.33829 4.34686 4.35509 4.36576 4.37435 4.38813 4.39488 4.39807 4.41403 4.41678 4.43499 4.45007 4.45855 4.46377 4.47674 4.48446 4.49320 4.49696 4.50406 4.52748 4.53878 4.55051 4.55170 4.56471 4.57697 4.58642 4.59325 4.60233 4.61571 4.62425 4.63572 4.64103 4.68563 4.70227 4.70793 4.72054 4.72692 4.73103 4.74019 4.75025 4.78106 4.79157 4.82370 4.82993 4.84150 4.86419 4.87659 4.87999 4.88592 4.89771 4.96907 4.99528 5.00907 5.01370 5.01862 5.03161 5.04177 5.07133 5.09157 5.14221 5.15242 5.15615 5.17495 5.19997 5.21670 5.23138 5.25008 5.31372 5.33107 5.35802 5.37063 5.38116 5.41660 5.42919 5.44243 5.46597 5.48690 5.49961 5.52422 5.53106 5.54815 5.55453 5.58077 5.61789 5.61892 5.65915 5.69199 5.70369 5.71066 5.72952 5.76686 5.82311 5.83098 5.85452 5.87575 5.88192 5.91706 5.92460 5.94572 5.95287 5.96209 5.99331 6.01264 6.06644 6.17116 6.22699 6.23861 6.24657 6.33784 6.34021 6.35137 6.40765 6.62276 6.63146 6.71160 6.93102 7.08054 7.09598 7.10543 7.12598 7.13724 7.14527 7.15348 7.16883 7.17873 7.19627 7.21177 7.21481 7.22774 7.26049 7.29006 7.30366 7.31220 7.33056 7.34239 7.34623 7.35963 7.37982 7.39232 7.41917 7.42483 7.43925 7.45488 7.46499 7.46624 7.47663 7.48010 7.51077 7.56105 7.57449 7.60976 7.63323 7.64116 7.65560 7.66688 7.72549 7.79354 7.80593 7.83993 7.85880 7.88655 7.89646 7.91675 7.93770 7.94218 7.94981 7.95811 7.97734 7.98668 8.01505 8.04825 8.06685 8.13384 8.16231 8.20476 8.24919 8.26065 8.26298 8.26891 8.29316 8.32709 8.38299 8.42890 8.43301 8.48099 8.48765 8.54139 8.65802 9.36762 9.37160 10.31384 10.36742 10.73083 11.19826 11.27220 14.28367 14.28503 14.32295 14.33665 14.34582 14.38285 14.41552 14.45208 14.45645 14.48142 14.54679 14.56474 14.57634 14.58952 14.61937 14.65137 14.67075 14.81582 14.84630 14.91352 14.97029 15.03665 15.41687 17.52078 17.54978 17.88491 23.91016 24.02691 24.24569 24.50694 24.92729 24.93959 24.94492 24.99775 25.34694 25.36032 25.38946 25.43765 25.78400 25.80280 36.10987 50.18941 50.24733 50.32694 50.49329 164.23683 189.40161 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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.921348 0.843072 -0.682096 -0.398715 -0.445077 -0.446747 -0.116287 0.488599 1.177918 -0.597044 0.306675 0.130277 -0.216927 -0.322468 -0.096189 -0.019549 -0.305760 0.775081 -0.436968 -0.656424 -0.536510 0.171707 0.174024 0.170004 0.188073 0.159272 0.160038 0.172759 0.216921 0.159269 0.187798 0.186621 0.167689 0.184989 0.177322 -0.00000 -2.5592 0.1478 2.8900 3.8631 -194.8750 -114.7708 -132.7478 10.7320 -12.6964 -7.3052 -47.4104 32.6937 14.7167 10.7320 -12.6964 -7.3052 -193.1187 9.9374 20.2057 -7.4660 -15.5537 19.5784 17.2751 6.2008 16.2838 29.0311 -7783.6798 -2537.0097 -971.7622 208.4412 -215.1171 110.1024 -67.2814 -40.8295 -34.0944 -1454.9397 -1192.2652 -600.3105 -18.4118 -6.8077 39.1972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 ALCAMI 2024-09-17T00:00:00.000 0 Single Point EPN CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.5155194 RMSD=8.041e-09 Dipole=1.0782221,0.3093182,1.0255634 Quadrupole=-27.8088084,17.5162045,10.2926039,-17.7826481,10.1601042,12.0943841 PG=C01 [X(C14H14N1O4P1S1)] 0 3.15602625 1.8201086312 -1.5569045896 0 1.7865149549 1.0657209978 -0.3911678855 0 0.3047882077 1.2398142196 -1.1317076091 0 1.6029451528 1.7366150123 1.0572634789 0 -4.607176077 -2.5270409093 -0.1374575698 0 -4.87855189 -1.1351045116 1.4955525118 0 -4.2620605936 -1.5363192824 0.5077114298 0 1.865396551 -0.6938295779 0.0140057188 0 -0.8250751733 0.5524361699 -0.7008484553 0 2.2745962116 -1.5919529789 -0.9790676249 0 1.4442218833 -1.1663019918 1.2633819303 0 1.9157153989 3.1367703551 1.3688468509 0 2.2632866372 -2.95965195 -0.7199296859 0 1.4370550819 -2.5367339878 1.5131329977 0 -1.2144202125 -0.5821542397 -1.411285563 0 -1.5501032525 1.018267733 0.394393804 0 1.8444412161 -3.4323805758 0.524538298 0 -3.0692675181 -0.8064635548 0.0834940582 0 -2.3501903858 -1.2722540876 -1.0177973101 0 -2.686840353 0.3311706122 0.7939409248 0 0.8545421623 4.0895336935 0.8625785864 0 2.5982073985 -1.2268968478 -1.9467557954 0 1.119751696 -0.4741296139 2.0289824131 0 1.9804134767 3.1468235313 2.4559586619 0 2.8989953208 3.3659771328 0.9540842547 0 2.5805998869 -3.654390614 -1.4886850206 0 1.1113042495 -2.9027423315 2.4797777997 0 -0.6199820905 -0.9162840236 -2.2511473696 0 -1.220526836 1.9017158181 0.9221500684 0 1.8353744608 -4.4980457378 0.7230725324 0 -2.6691315201 -2.1583388556 -1.5479883488 0 -3.2660301075 0.6702028495 1.6410460859 0 1.1303213225 5.1056532713 1.1595436769 0 0.7756877667 4.0625155529 -0.2264251154 0 -0.1211778524 3.8601344582 1.2952944876