Gaussian 16 GINC-DEPAZ14 ALCAMI Optimization EPN CONF19 gas 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 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:.9274,1.8631,-1.7559;1.516,1.005,-.1464;.3614,.881,1.0263;2.6622,1.7208,.7019;-5.4928,-.5703,-.4896;-4.7951,-2.4862,.16;-4.643,-1.309,-.0567;2.1199,-.6803,-.2792;-.8595,.3439,.741;2.7459,-1.2896,.8086;1.8934,-1.4003,-1.4452;2.821,3.1461,.7239;3.142,-2.6126,.7199;2.288,-2.7279,-1.525;-1.0899,-1.0004,1.0022;-1.862,1.1471,.2134;2.9103,-3.3331,-.4452;-3.3305,-.7361,.2218;-2.334,-1.5456,.744;-3.1071,.6061,-.044;1.7332,3.8478,1.505;2.9275,-.7366,1.7208;1.4098,-.92,-2.286;3.7958,3.3075,1.1821;2.8625,3.5186,-.3022;3.6323,-3.0842,1.561;2.109,-3.2876,-2.433;-.2981,-1.6145,1.4094;-1.664,2.1885,.0043;3.2184,-4.3684,-.5091;-2.5221,-2.5897,.9453;-3.8926,1.2235,-.4534;1.976,4.9077,1.5845;.7669,3.7699,1.0085;1.6392,3.4463,2.5129; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488984/Gau-2682004.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488984/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization EPN CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1.9166 1.6504 1.5956 1.7951 1.3639 1.4343 1.2064 1.2066 1.4589 1.3952 1.389 1.3887 1.3887 1.3839 1.082 1.3872 1.0824 1.5119 1.0892 1.0924 1.3893 1.0818 1.3855 1.0815 1.3827 1.0816 1.3818 1.0805 1.082 1.386 1.3864 1.0798 1.0797 1.0902 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 114.5526 117.7909 117.4831 99.1209 102.5555 102.6397 120.4752 122.2389 124.9642 117.5051 117.5303 120.2148 119.599 120.0864 119.3621 119.8629 120.7678 119.7303 120.6239 119.6456 119.8696 119.6638 120.4666 112.9221 104.6425 109.1892 110.9666 110.7527 108.0977 120.1238 119.7788 120.0974 120.0618 119.7675 120.1707 119.7312 119.9348 120.3336 119.6576 119.9125 120.4297 120.1269 119.8842 119.9889 119.2993 119.2407 121.4599 119.1373 120.2119 120.6506 119.2438 120.1476 120.6074 109.1878 111.6929 111.6631 107.4809 108.0647 108.5993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51.7795 178.1144 -76.6489 30.1877 -93.8913 160.9412 170.3921 -13.2365 -63.0443 113.3271 39.4522 -144.1763 95.6378 -85.3256 71.9186 -167.2824 -51.7588 178.7847 -1.3187 -1.4086 178.488 176.4761 -3.705 0.1225 179.9414 -176.2235 3.8066 0.1526 -179.8173 178.5505 -1.2241 -0.4771 179.7482 -178.4462 1.7176 0.5766 -179.2596 -0.3642 179.6664 179.8151 -0.1543 -0.1862 179.8749 179.7834 -0.1554 173.2423 -68.0243 53.8025 56.1154 174.8488 -63.3243 -63.9472 54.7862 176.6131 0.332 -179.7729 -179.6987 0.1964 -0.0551 -179.9501 179.8834 -0.0115 0.247 -179.9254 -179.9793 -0.1517 -0.4438 179.9498 179.3914 -0.2149 179.77 -0.0568 -0.1242 -179.9511 -179.6707 -0.0662 0.2236 179.8281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1977.9695970224 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= 1.05D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 17 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00252 0.00575 0.00782 0.00973 0.01775 0.01849 0.01875 0.02107 0.02195 0.02228 0.02242 0.02244 0.02251 0.02259 0.02264 0.02270 0.02274 0.02275 0.02277 0.02287 0.02292 0.02300 0.02303 0.02369 0.05119 0.05356 0.05712 0.05890 0.09045 0.11137 0.11319 0.12106 0.13923 0.14501 0.15503 0.15963 0.15974 0.15998 0.16000 0.16000 0.16001 0.16002 0.16006 0.16019 0.16163 0.16255 0.19932 0.20468 0.21168 0.21988 0.22006 0.22028 0.22421 0.23145 0.23472 0.23705 0.24406 0.25007 0.25079 0.25703 0.26347 0.26968 0.30502 0.33659 0.34257 0.34762 0.34876 0.34934 0.35053 0.35277 0.35711 0.35747 0.35761 0.35790 0.35803 0.35844 0.36036 0.36046 0.36406 0.41831 0.42633 0.42994 0.43284 0.43897 0.44998 0.45205 0.47071 0.47717 0.47845 0.47943 0.48180 0.48235 0.49403 0.50374 0.52029 0.53276 0.94417 1.01681 -1.71064098e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 3.66630 3.15131 3.03440 3.41804 2.60890 2.75362 2.31557 2.31645 2.79142 2.64852 2.63994 2.63664 2.63550 2.62875 2.04668 2.63353 2.04751 2.86759 2.05956 2.06538 2.63853 2.04845 2.63308 2.04795 2.62338 2.04481 2.62408 2.04339 2.04874 2.63174 2.63181 2.04276 2.04284 2.06702 2.06233 2.06324 1.99209 2.06323 2.05688 1.71901 1.79885 1.78473 2.12639 2.15096 2.17311 2.05531 2.05476 2.08922 2.09291 2.09861 2.07566 2.08944 2.11757 2.08868 2.09296 2.10153 2.08951 2.08954 2.10413 1.95520 1.80989 1.89281 1.95049 1.94896 1.90041 2.09624 2.09037 2.09658 2.09637 2.08930 2.09752 2.08551 2.08192 2.11574 2.08333 2.08227 2.11750 2.09695 2.09259 2.09365 2.07590 2.07724 2.13004 2.07390 2.11956 2.08972 2.07600 2.11804 2.08914 1.90749 1.93901 1.93403 1.89084 1.89671 1.89477 1.04724 -3.03319 -1.20452 0.57028 -1.58209 2.86069 2.88629 -0.33022 -1.18579 1.88088 0.59204 -2.62447 1.64225 -1.53336 1.32051 -2.85654 -0.83844 3.12754 -0.01540 -0.01480 3.12544 3.06740 -0.08011 0.00097 3.13665 -3.06357 0.08004 0.00270 -3.13688 3.10494 -0.04149 -0.00207 3.13468 -3.10468 0.04984 0.00206 -3.12661 -0.00524 3.13474 -3.14088 -0.00090 -0.00211 3.14022 3.13745 -0.00341 3.05317 -1.14447 0.96345 1.03068 3.11622 -1.05904 -1.10290 0.98264 3.09057 0.00585 -3.13848 -3.13412 0.00474 -0.00215 -3.14101 3.13871 -0.00015 0.00104 -3.14123 -3.13562 0.00530 -0.00102 -3.14022 3.12738 -0.01182 3.14016 -0.00077 -0.00004 -3.14097 -3.14016 -0.00093 0.00003 3.13927 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -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 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-0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 3.66625 3.15127 3.03444 3.41804 2.60885 2.75339 2.31558 2.31647 2.79145 2.64851 2.63994 2.63664 2.63552 2.62875 2.04667 2.63353 2.04751 2.86765 2.05957 2.06540 2.63853 2.04845 2.63309 2.04795 2.62338 2.04481 2.62407 2.04339 2.04874 2.63173 2.63181 2.04276 2.04284 2.06702 2.06234 2.06324 1.99213 2.06321 2.05692 1.71899 1.79882 1.78472 2.12650 2.15106 2.17311 2.05534 2.05474 2.08923 2.09289 2.09862 2.07562 2.08946 2.11758 2.08867 2.09295 2.10154 2.08951 2.08954 2.10413 1.95521 1.80999 1.89290 1.95045 1.94889 1.90035 2.09624 2.09036 2.09658 2.09637 2.08930 2.09752 2.08551 2.08190 2.11576 2.08333 2.08226 2.11752 2.09695 2.09259 2.09365 2.07587 2.07724 2.13008 2.07389 2.11959 2.08971 2.07598 2.11806 2.08913 1.90751 1.93898 1.93400 1.89087 1.89673 1.89476 1.04737 -3.03308 -1.20444 0.57013 -1.58226 2.86056 2.88622 -0.33031 -1.18582 1.88084 0.59198 -2.62455 1.64259 -1.53301 1.32064 -2.85640 -0.83829 3.12757 -0.01537 -0.01478 3.12545 3.06738 -0.08014 0.00097 3.13664 -3.06354 0.08007 0.00271 -3.13687 3.10492 -0.04152 -0.00209 3.13465 -3.10467 0.04983 0.00207 -3.12661 -0.00524 3.13474 -3.14088 -0.00090 -0.00212 3.14021 3.13744 -0.00341 3.05314 -1.14447 0.96341 1.03056 3.11613 -1.05918 -1.10286 0.98272 3.09059 0.00585 -3.13848 -3.13413 0.00474 -0.00214 -3.14100 3.13871 -0.00015 0.00105 -3.14123 -3.13559 0.00531 -0.00102 -3.14022 3.12739 -0.01181 3.14015 -0.00076 -0.00004 -3.14095 -3.14017 -0.00093 0.00002 3.13926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000005 0.001570 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.346049e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 1.9401 1.6676 1.6057 1.8087 1.3806 1.4572 1.2253 1.2258 1.4772 1.4015 1.397 1.3952 1.3946 1.3911 1.0831 1.3936 1.0835 1.5175 1.0899 1.093 1.3963 1.084 1.3934 1.0837 1.3882 1.0821 1.3886 1.0813 1.0841 1.3927 1.3927 1.081 1.081 1.0938 1.0913 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 114.1385 118.2143 117.8508 98.4922 103.0664 102.2575 121.8329 123.2409 124.5101 117.7608 117.7291 119.7038 119.9149 120.2412 118.9265 119.7159 121.3281 119.6725 119.9178 120.4088 119.7204 119.7217 120.5579 112.0248 103.6993 108.4501 111.7551 111.6673 108.8857 120.1056 119.7692 120.1252 120.1133 119.7079 120.1788 119.4911 119.2854 121.2229 119.3663 119.3055 121.3239 120.1461 119.8965 119.9572 118.9402 119.0172 122.0425 118.826 121.4421 119.7319 118.946 121.3548 119.6991 109.2909 111.0973 110.8118 108.3373 108.6736 108.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 60.0027 -173.7888 -69.0141 32.6747 -90.6468 163.9055 165.3722 -18.9204 -67.9409 107.7665 33.9214 -150.3712 94.0938 -87.855 75.6595 -163.6678 -48.0392 179.1951 -0.8824 -0.8483 179.0743 175.749 -4.5902 0.0558 179.7166 -175.5294 4.5862 0.1546 -179.7297 177.8999 -2.3773 -0.1187 179.604 -177.8851 2.8554 0.1182 -179.1414 -0.3001 179.6073 -179.9592 -0.0518 -0.1209 179.9211 179.7624 -0.1955 174.9337 -65.5734 55.2019 59.0534 178.5463 -60.6785 -63.1916 56.3013 177.0765 0.335 -179.8214 -179.5721 0.2716 -0.1229 -179.9665 179.8348 -0.0088 0.0594 -179.9793 -179.6578 0.3035 -0.0586 -179.9212 179.1855 -0.677 179.9178 -0.0442 -0.0023 -179.9643 -179.9181 -0.0532 0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0397730915 0 0 0 0 0 0 0 0 0 0 0 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:.9274,1.8631,-1.7559;1.516,1.005,-.1464;.3614,.881,1.0263;2.6623,1.7208,.7019;-5.4928,-.5703,-.4896;-4.7951,-2.4862,.16;-4.643,-1.309,-.0567;2.1199,-.6803,-.2792;-.8595,.3439,.741;2.7459,-1.2896,.8086;1.8934,-1.4003,-1.4452;2.821,3.1461,.7239;3.142,-2.6126,.7199;2.288,-2.7279,-1.525;-1.0899,-1.0004,1.0022;-1.862,1.1471,.2134;2.9103,-3.3331,-.4452;-3.3305,-.7361,.2218;-2.334,-1.5457,.744;-3.1072,.6061,-.044;1.7332,3.8478,1.5049;2.9275,-.7366,1.7208;1.4098,-.92,-2.2861;3.7958,3.3075,1.1821;2.8625,3.5186,-.3022;3.6323,-3.0842,1.5609;2.109,-3.2876,-2.433;-.2981,-1.6145,1.4094;-1.664,2.1885,.0043;3.2184,-4.3684,-.5091;-2.5221,-2.5897,.9453;-3.8926,1.2235,-.4534;1.976,4.9077,1.5845;.7669,3.7699,1.0085;1.6392,3.4463,2.5129; 0.000000 1.916567 0.000000 3.004268 1.650372 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7.539055 7.095770 6.840319 6.270947 0.000000 4.780157 2.909201 3.213010 2.577954 8.744883 8.058369 7.801467 2.156728 4.115798 1.083054 3.406061 3.912225 2.152507 3.876813 4.083148 5.435113 3.399364 6.437848 5.391251 6.477146 4.626638 0.000000 2.953226 2.906289 3.881246 4.253720 7.008370 6.767273 6.338369 2.150920 3.896842 3.405866 1.083496 5.395990 3.877223 2.156723 4.069735 4.472494 3.400101 5.232980 4.769755 5.117748 6.235230 4.297104 0.000000 4.394175 3.520027 4.225974 2.015767 10.386457 10.486481 9.810203 4.578116 5.596011 4.670191 5.786469 1.089871 5.929035 6.842828 6.486163 6.299897 6.904306 8.335294 7.834735 7.680797 2.171743 4.032689 6.076182 0.000000 2.969619 2.866426 3.821337 2.079874 9.503234 9.879020 9.074368 4.323431 5.036033 4.935774 5.277672 1.092950 6.255216 6.530593 6.145990 5.431813 6.948543 7.639375 7.381342 6.796851 2.173000 4.626734 5.251233 1.775804 0.000000 6.582555 4.929151 5.247236 4.941678 9.572781 8.393937 8.475832 3.397144 5.708416 2.146514 3.877746 6.305173 1.083995 3.400016 5.117607 7.057123 2.154951 7.352378 6.085906 7.790394 7.103585 2.477502 4.961198 6.324119 6.906275 0.000000 5.407542 4.929422 5.679620 5.992384 8.009231 7.152861 7.142801 3.394621 5.548641 3.877503 2.147914 7.323156 3.400592 1.083728 5.100132 6.341773 2.152702 6.316189 5.533993 6.697134 8.244722 4.960539 2.481551 7.792903 7.344671 4.296439 0.000000 4.974351 3.536898 2.606161 4.399905 5.677323 4.790085 4.626782 3.051827 2.143506 3.056401 3.565148 5.633368 3.568780 4.009037 1.082068 3.402849 4.009668 3.386803 2.157639 3.882839 5.696408 3.307888 4.111508 6.272101 6.190974 4.121704 4.783853 0.000000 3.243969 3.458332 2.621343 4.546458 4.792971 5.678836 4.628557 4.740643 2.142564 5.702728 5.147872 4.863361 6.819588 6.364674 3.402361 1.081317 7.105211 3.388110 3.884769 2.158395 4.400962 5.794748 4.785563 5.929359 4.875728 7.649472 6.914429 4.279248 0.000000 6.821321 5.675411 6.202360 6.250008 9.238647 7.965220 8.173250 3.869416 6.281544 3.396127 3.396735 7.677115 2.152646 2.150698 5.549319 7.421698 1.084144 7.293007 6.142666 7.877694 8.587672 4.293895 4.295968 7.890645 7.999770 2.480678 2.479531 4.785641 8.098127 0.000000 6.469094 5.571584 4.545528 6.718852 3.882522 2.404347 2.667151 5.128448 3.395556 5.358959 5.074787 7.857824 5.526607 5.248604 2.159005 3.884519 5.470048 2.145049 1.080982 3.406960 7.743692 5.778748 5.304830 8.619300 8.280872 6.055271 5.594245 2.513029 4.965578 5.959975 0.000000 5.256804 5.522742 4.553299 6.815897 2.406951 3.883866 2.668224 6.284325 3.393658 7.206484 6.292030 7.324613 8.022925 7.214449 3.881825 2.158470 8.024679 2.144768 3.406762 1.081024 6.844702 7.487013 5.846470 8.372624 7.348948 8.845823 7.502957 4.963689 2.513272 8.847598 4.283854 0.000000 4.794599 4.352926 4.353488 3.398639 9.779978 10.278123 9.425146 5.935040 5.512607 6.256075 7.097942 2.143791 7.626576 8.330932 6.668523 5.774322 8.561438 8.020859 7.852328 7.106975 1.093822 5.616142 7.171409 2.495344 2.522068 8.086957 9.238327 6.778202 5.137893 9.607958 8.776553 7.578704 0.000000 3.568698 3.127514 2.818697 2.785576 8.026650 8.554330 7.675557 4.835967 3.833768 5.369288 5.895619 2.164700 6.751894 7.177738 5.078585 4.004033 7.545035 6.276281 6.189091 5.340675 1.091340 4.917120 5.887219 3.078591 2.504916 7.349475 8.032659 5.351656 3.389420 8.612618 7.159883 5.837322 1.771607 0.000000 4.792495 3.689940 3.282831 2.702633 8.999749 9.185519 8.472602 5.013978 4.481003 5.072492 6.306074 2.161498 6.397217 7.411648 5.417153 5.066476 7.451003 7.045714 6.656652 6.373717 1.091818 4.309321 6.588668 2.527338 3.078141 6.752563 8.394180 5.375263 4.739219 8.457863 7.480372 7.034659 1.775741 1.772488 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:1.5907,-1.3273,2.0461;1.7747,-.4954,.3031;.6137,-.9597,-.8002;3.0797,-.8379,-.5676;-5.5029,-.9864,.5812;-5.3589,.9086,-.4649;-4.8718,-.1235,-.0177;1.7199,1.3106,.2187;-.7315,-.7451,-.5757;2.1491,1.9648,-.9441;1.1682,2.0409,1.274;3.749,-2.1316,-.5286;2.0242,3.3468,-1.0427;1.0426,3.4246,1.1653;-1.3252,.4094,-1.0867;-1.4773,-1.6982,.1175;1.4681,4.0766,.0097;-3.424,-.3413,-.2134;-2.686,.6157,-.9056;-2.8388,-1.4958,.3009;2.9829,-3.1921,-1.2975;2.5803,1.394,-1.7573;.8432,1.5271,2.1708;4.7225,-1.9323,-.9763;3.892,-2.4157,.5171;2.3614,3.8551,-1.9388;.6133,3.9908,1.9836;-.7139,1.1302,-1.6137;-.9811,-2.5743,.5117;1.3697,5.1531,-.0719;-3.1784,1.4986,-1.2885;-3.4473,-2.2127,.8341;3.5661,-4.1173,-1.3157;2.0214,-3.4016,-.8257;2.8032,-2.8719,-2.3257; 0.3633123 0.1763380 0.1384947 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= 579 579 579 579 579 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= 1.10D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 578 578 578 578 578 MxSgAt= 35 MxSgA2= 35. 1 2.24656282e+00 3.49714073e-01 -8.81882489e-01 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 -0.003788646 0.006723865 -0.012080372 0.004429202 -0.005123608 0.000482010 0.004983587 0.005433681 0.007292759 0.003432716 -0.005679286 0.003828721 -0.022109980 0.017404729 -0.010689955 -0.004980265 -0.029325960 0.005227832 0.014600853 0.006319030 0.002802806 0.000552976 0.001374556 0.000040352 -0.007101608 -0.003056791 -0.000749223 0.001218252 0.002327142 0.005343039 -0.002419454 0.000912161 -0.005494722 0.004373525 0.010838599 0.000599904 0.002180021 -0.002436461 0.003786180 -0.001003981 -0.002376029 -0.004514860 0.003072746 -0.004032573 0.003057431 -0.000876882 0.005703963 0.000102581 0.001715921 -0.005396487 -0.000092501 0.005452526 0.002491259 0.001232612 0.001404829 -0.005535524 0.001615239 -0.002510380 0.004830759 -0.002309504 -0.002820468 0.002529677 0.001753508 -0.000338426 0.001706810 0.000252809 -0.000313375 0.000164572 -0.000538023 0.001044099 -0.001112952 0.000614040 0.000011277 -0.000626390 -0.001165429 0.000745929 -0.000651407 0.001272964 -0.000311393 -0.000759051 -0.001393018 0.001408800 0.000831802 -0.000076604 0.001283406 0.000188944 0.000197527 0.000454344 -0.001536427 -0.000109102 -0.002007581 -0.000580904 -0.000455423 -0.001830389 -0.001046229 -0.000251507 0.000972305 0.002477759 -0.000015363 -0.001281278 -0.001207235 -0.000986746 0.000356792 -0.001775995 0.001420039 0.029325960 0.005426669 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1637.41063771422 -1637.41065055414 -0.000012839924 -1637.41065022813 0.000000326016 -1637.41065082716 -0.000000599035 -1637.41065083191 -0.000000004751 -1637.41065083395 -0.000000002035 -1637.41065083490 -0.000000000951 -1637.41065083513 -0.000000000228 -1637.41065083523 -0.000000000100 -1637.41065083516 0.000000000072 -1637.41065083517 -0.000000000015 -1637.41065083516 0.000000000015 -1637.41065083511 0.000000000048 -1637.41065084 13 1.632757789137e+03 -7.779479640712e+03 2.546371420288e+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) PT105501.200S 2024-09-17T15:22:54.000 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 -0.170060 -0.379209 0.074273 0.118643 -0.004667 -0.004798 -0.245139 0.093480 0.731115 0.176616 -0.140884 -0.244045 -0.408602 -0.315926 -0.060348 -0.835499 -0.119449 0.120019 -0.025407 -0.104550 -0.457661 0.152307 0.166671 0.164738 0.190793 0.132913 0.134107 0.151220 0.167189 0.135086 0.162247 0.164029 0.145455 0.179351 0.155994 -0.00000 -88.81928 -77.19525 -19.17974 -19.17250 -19.16383 -19.16372 -14.55907 -10.27245 -10.24950 -10.24779 -10.21502 -10.21433 -10.21421 -10.20828 -10.20815 -10.20666 -10.20664 -10.20540 -10.20331 -10.20193 -10.17921 -7.90725 -6.67862 -5.87151 -5.86413 -5.86364 -4.84146 -4.84032 -4.83767 -1.24175 -1.10251 -1.06791 -1.06460 -0.90354 -0.88953 -0.82159 -0.80156 -0.78985 -0.77935 -0.77541 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0.91764 0.92978 0.93700 0.93879 0.95713 0.95919 0.97493 0.98567 0.99581 1.00173 1.01363 1.01795 1.02001 1.02434 1.03451 1.05046 1.05915 1.06153 1.07435 1.08143 1.08555 1.08937 1.09630 1.11715 1.12336 1.12633 1.13766 1.15010 1.17873 1.17903 1.19558 1.20488 1.20837 1.21201 1.22159 1.22427 1.24578 1.24872 1.28226 1.28397 1.30854 1.31216 1.32126 1.34707 1.37347 1.38526 1.39729 1.41266 1.44007 1.46775 1.47576 1.48690 1.49876 1.50323 1.50856 1.51583 1.53049 1.53744 1.54003 1.54925 1.55308 1.55672 1.56229 1.56902 1.57709 1.57846 1.59298 1.60740 1.61973 1.62707 1.63509 1.64186 1.64530 1.65592 1.67222 1.68486 1.69845 1.70908 1.71728 1.72144 1.72817 1.73873 1.75761 1.75904 1.76599 1.77236 1.79047 1.79375 1.80444 1.82364 1.83714 1.84743 1.85153 1.85711 1.87173 1.88376 1.88995 1.90289 1.90668 1.91386 1.92192 1.92460 1.92639 1.93545 1.94595 1.94885 1.96193 1.96979 1.97790 1.98501 1.99696 2.01340 2.02687 2.04326 2.04537 2.05188 2.06533 2.07045 2.07875 2.09730 2.10138 2.11226 2.13046 2.17974 2.20196 2.23389 2.26904 2.27283 2.27605 2.28173 2.30393 2.30989 2.31630 2.33191 2.38336 2.39860 2.40999 2.41846 2.42625 2.45947 2.47381 2.47821 2.48552 2.48808 2.51356 2.57142 2.58791 2.61137 2.61218 2.62518 2.63382 2.63657 2.64846 2.66183 2.67999 2.68897 2.70313 2.71113 2.72086 2.72957 2.73499 2.74239 2.74704 2.76154 2.76971 2.77344 2.77622 2.78037 2.78442 2.79437 2.80552 2.80824 2.81502 2.82688 2.83080 2.84253 2.84890 2.85920 2.86328 2.86513 2.87826 2.89547 2.90635 2.91045 2.92087 2.93541 2.94090 2.95592 2.99176 3.03030 3.05627 3.07255 3.09354 3.10280 3.11958 3.16220 3.18764 3.22184 3.25740 3.26848 3.28347 3.30362 3.32204 3.34780 3.37025 3.37424 3.37830 3.39386 3.44389 3.48325 3.49602 3.52395 3.53966 3.61026 3.61361 3.64175 3.68568 3.77857 3.78236 3.79761 3.80568 3.82099 3.82482 3.83196 3.95534 3.98408 3.99629 4.02120 4.13370 4.14110 4.14593 4.15067 4.18335 4.22697 4.53750 4.71685 4.81764 4.82311 4.99020 5.01548 5.06075 5.10217 5.10924 5.11894 5.17210 5.21229 5.48520 5.65140 5.75470 6.26271 7.24343 7.99327 13.98482 14.08436 14.11193 17.38264 17.40680 17.52538 23.57316 23.58755 23.83983 23.90154 23.92907 23.93470 23.94276 23.96578 24.02417 24.04331 24.07174 24.08760 24.16688 24.16873 35.40012 49.89431 49.90704 49.94646 50.00056 163.38402 189.19384 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 -0.121462 -0.393345 0.048571 0.097525 -0.005383 -0.006063 -0.248389 0.298140 0.584536 0.195633 -0.313616 -0.215017 -0.427031 -0.300069 0.074703 -0.952742 -0.130330 0.134696 -0.036604 -0.038393 -0.471343 0.157814 0.167370 0.167469 0.189723 0.134633 0.135870 0.154218 0.173291 0.136839 0.165240 0.167411 0.147581 0.173299 0.155225 -0.00000 2.20023699e+00 4.69786394e-01 -9.38332577e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5924 1.1941 -2.3850 6.1959 -167.5563 -120.4970 -138.3122 -0.9205 -5.9024 2.0649 -25.4345 21.6248 3.8096 -0.9205 -5.9024 2.0649 245.9659 20.6789 -14.0440 24.0125 -41.1779 -32.6841 -10.3307 14.3333 -7.7141 -0.2127 -7716.8782 -2808.9767 -966.3314 -154.1478 -31.2647 -9.6884 1.6078 -54.0425 6.4922 -1540.9793 -1217.2685 -651.4457 32.7977 -65.0037 4.2964 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1637.4106508 2.24E-9 1.036E-5 -15.4192162,12.0126077,3.4066084,-10.5753003,2.9732698,4.0770288 C01 [X(C14H14N1O4P1S1)] 2.2528668 0.183095 0.9128404 0.000000399 0.000000647 0.000002997 -0.000017006 -0.000000281 -0.000008065 0.000000122 -0.000024039 -0.000012061 0.000005601 0.000054138 0.000012915 -0.000014099 0.000002770 -0.000003077 -0.000001396 -0.000011181 0.000004591 0.000011824 0.000005446 0.000006442 0.000003634 -0.000006054 0.000004286 0.000006919 0.000014018 0.000004739 0.000000468 0.000001167 -0.000000328 -0.000002028 0.000003505 -0.000001922 0.000003827 -0.000070062 -0.000011902 -0.000000443 -0.000000374 -0.000004907 -0.000000929 0.000001531 -0.000001082 -0.000004189 -0.000004946 0.000004140 -0.000005103 -0.000001171 -0.000002022 0.000000095 0.000002497 -0.000001008 0.000011271 0.000003902 0.000003834 0.000002389 -0.000003176 0.000003380 0.000000613 0.000003553 0.000001050 -0.000006070 0.000018291 0.000009173 0.000000573 0.000001074 -0.000002943 -0.000001190 0.000001277 -0.000001077 0.000001160 0.000006659 -0.000001762 -0.000000949 0.000008763 -0.000001258 0.000001039 0.000000357 -0.000002787 -0.000000989 0.000000877 -0.000001244 0.000004327 0.000003231 -0.000001249 0.000001830 -0.000000555 0.000002555 0.000000200 0.000000945 -0.000002696 -0.000002523 -0.000000583 -0.000000366 -0.000002036 -0.000003744 0.000003384 -0.000000042 -0.000001909 0.000000368 0.000001278 -0.000003227 -0.000000692 0.000001424 -0.000003345 -0.000001406 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:1.067,1.9872,-1.876;1.5512,1.087,-.2269;.3266,1.0295,.9035;2.691,1.7468,.6916;-5.491,-.8072,-.5472;-4.7122,-2.6473,.2974;-4.5994,-1.4724,-.0334;2.092,-.6358,-.332;-.879,.4103,.6403;2.7369,-1.2292,.7617;1.7865,-1.394,-1.4648;2.8993,3.1851,.7964;3.0731,-2.5782,.7141;2.1228,-2.7459,-1.5027;-1.051,-.9211,1.0204;-1.9106,1.1323,.0406;2.7634,-3.3376,-.4159;-3.2985,-.8137,.2029;-2.2732,-1.5419,.8011;-3.1346,.5151,-.1806;1.8455,3.8512,1.6616;2.9754,-.6353,1.6355;1.2917,-.9257,-2.3074;3.894,3.2707,1.2335;2.9186,3.6062,-.212;3.5776,-3.0372,1.5565;1.8846,-3.3343,-2.3811;-.2262,-1.4519,1.4773;-1.737,2.1583,-.2537;3.0243,-4.3894,-.4483;-2.4412,-2.5718,1.0834;-3.9557,1.044,-.644;2.0943,4.9093,1.7838;.8582,3.7815,1.2018;1.803,3.3859,2.6484; Gaussian 16 GINC-DEPAZ14 ALCAMI Optimization EPN CONF19 gas 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:1.067,1.9872,-1.876;1.5512,1.087,-.2269;.3266,1.0295,.9035;2.691,1.7468,.6916;-5.491,-.8072,-.5472;-4.7122,-2.6473,.2974;-4.5994,-1.4724,-.0334;2.092,-.6358,-.332;-.879,.4103,.6403;2.7369,-1.2292,.7617;1.7865,-1.394,-1.4648;2.8993,3.1851,.7964;3.0731,-2.5782,.7141;2.1228,-2.7459,-1.5027;-1.051,-.9211,1.0204;-1.9106,1.1323,.0406;2.7634,-3.3376,-.4159;-3.2985,-.8137,.2029;-2.2732,-1.5419,.8011;-3.1346,.5151,-.1806;1.8455,3.8512,1.6616;2.9754,-.6353,1.6355;1.2917,-.9257,-2.3074;3.894,3.2707,1.2335;2.9186,3.6062,-.212;3.5776,-3.0372,1.5565;1.8846,-3.3343,-2.3811;-.2262,-1.4519,1.4773;-1.737,2.1583,-.2537;3.0243,-4.3894,-.4482;-2.4412,-2.5718,1.0834;-3.9557,1.044,-.644;2.0943,4.9093,1.7838;.8582,3.7815,1.2018;1.803,3.3859,2.6484; Optimization EPN CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1.9401 1.6676 1.6057 1.8087 1.3806 1.4572 1.2253 1.2258 1.4772 1.4015 1.397 1.3952 1.3946 1.3911 1.0831 1.3936 1.0835 1.5175 1.0899 1.093 1.3963 1.084 1.3934 1.0837 1.3882 1.0821 1.3886 1.0813 1.0841 1.3927 1.3927 1.081 1.081 1.0938 1.0913 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 35 114.1385 118.2143 117.8508 98.4922 103.0664 102.2575 121.8329 123.2409 124.5101 117.7608 117.7291 119.7038 119.9149 120.2412 118.9265 119.7159 121.3281 119.6725 119.9178 120.4088 119.7204 119.7217 120.5579 112.0248 103.6993 108.4501 111.7551 111.6673 108.8857 120.1056 119.7692 120.1252 120.1133 119.7079 120.1788 119.4911 119.2854 121.2229 119.3663 119.3055 121.3239 120.1461 119.8965 119.9572 118.9402 119.0172 122.0425 118.826 121.4421 119.7319 118.946 121.3548 119.6991 109.2909 111.0973 110.8118 108.3373 108.6736 108.5623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 60.0027 -173.7888 -69.0141 32.6747 -90.6468 163.9055 165.3722 -18.9204 -67.9409 107.7665 33.9214 -150.3712 94.0938 -87.855 75.6595 -163.6678 -48.0392 179.1951 -0.8824 -0.8483 179.0743 175.749 -4.5902 0.0558 179.7166 -175.5294 4.5862 0.1546 -179.7297 177.8999 -2.3773 -0.1187 179.604 -177.8851 2.8554 0.1182 -179.1414 -0.3001 179.6073 -179.9592 -0.0518 -0.1209 179.9211 179.7624 -0.1955 174.9337 -65.5734 55.2019 59.0534 178.5463 -60.6785 -63.1916 56.3013 177.0765 0.335 -179.8214 -179.5721 0.2716 -0.1229 -179.9665 179.8348 -0.0088 0.0594 -179.9793 -179.6578 0.3035 -0.0586 -179.9212 179.1855 -0.677 179.9178 -0.0442 -0.0023 -179.9643 -179.9181 -0.0532 0.0019 179.8668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00208 0.00222 0.00315 0.00505 0.00678 0.00855 0.01132 0.01622 0.01693 0.01721 0.01728 0.01786 0.01959 0.02046 0.02197 0.02371 0.02374 0.02495 0.02662 0.02695 0.02789 0.02826 0.02863 0.02930 0.04333 0.04437 0.04573 0.05957 0.08311 0.09642 0.10916 0.10928 0.11020 0.11139 0.11363 0.11377 0.11638 0.12020 0.12183 0.12315 0.12378 0.12455 0.12666 0.12818 0.13411 0.13710 0.15705 0.16519 0.16646 0.16999 0.17404 0.17819 0.18137 0.18552 0.18952 0.19421 0.20341 0.22446 0.23083 0.23855 0.24744 0.24909 0.25959 0.27684 0.28020 0.29237 0.29371 0.31301 0.33307 0.33566 0.33739 0.34419 0.34882 0.35216 0.35511 0.35557 0.35673 0.35770 0.35866 0.36019 0.36318 0.36465 0.37298 0.38235 0.39895 0.40918 0.41237 0.41887 0.42221 0.46069 0.46236 0.46604 0.46855 0.47320 0.50401 0.51819 0.57292 0.76203 Angle between quadratic step and forces= 68.16 degrees. 1 2 0.00060131 0.00000020 0.00000012 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 3.66630 3.15131 3.03440 3.41804 2.60890 2.75362 2.31557 2.31645 2.79142 2.64852 2.63994 2.63664 2.63550 2.62875 2.04668 2.63353 2.04751 2.86759 2.05956 2.06538 2.63853 2.04845 2.63308 2.04795 2.62338 2.04481 2.62408 2.04339 2.04874 2.63174 2.63181 2.04276 2.04284 2.06702 2.06233 2.06324 1.99209 2.06323 2.05688 1.71901 1.79885 1.78473 2.12639 2.15096 2.17311 2.05531 2.05476 2.08922 2.09291 2.09861 2.07566 2.08944 2.11757 2.08868 2.09296 2.10153 2.08951 2.08954 2.10413 1.95520 1.80989 1.89281 1.95049 1.94896 1.90041 2.09624 2.09037 2.09658 2.09637 2.08930 2.09752 2.08551 2.08192 2.11574 2.08333 2.08227 2.11750 2.09695 2.09259 2.09365 2.07590 2.07724 2.13004 2.07390 2.11956 2.08972 2.07600 2.11804 2.08914 1.90749 1.93901 1.93403 1.89084 1.89671 1.89477 1.04724 -3.03319 -1.20452 0.57028 -1.58209 2.86069 2.88629 -0.33022 -1.18579 1.88088 0.59204 -2.62447 1.64225 -1.53336 1.32051 -2.85654 -0.83844 3.12754 -0.01540 -0.01480 3.12544 3.06740 -0.08011 0.00097 3.13665 -3.06357 0.08004 0.00270 -3.13688 3.10494 -0.04149 -0.00207 3.13468 -3.10468 0.04984 0.00206 -3.12661 -0.00524 3.13474 -3.14088 -0.00090 -0.00211 3.14022 3.13745 -0.00341 3.05317 -1.14447 0.96345 1.03068 3.11622 -1.05904 -1.10290 0.98264 3.09057 0.00585 -3.13848 -3.13412 0.00474 -0.00215 -3.14101 3.13871 -0.00015 0.00104 -3.14123 -3.13562 0.00530 -0.00102 -3.14022 3.12738 -0.01182 3.14016 -0.00077 -0.00004 -3.14097 -3.14016 -0.00093 0.00003 3.13927 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00002 -0.00008 0.00005 -0.00000 -0.00005 -0.00025 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00008 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00003 0.00003 -0.00003 -0.00008 0.00001 0.00016 0.00011 -0.00002 0.00002 -0.00000 0.00001 -0.00004 0.00002 -0.00011 0.00009 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00012 0.00012 -0.00005 -0.00008 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00007 0.00006 -0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00005 -0.00006 -0.00004 0.00004 0.00003 -0.00001 0.00004 0.00003 0.00001 -0.00036 -0.00042 -0.00034 -0.00012 -0.00018 -0.00006 -0.00012 -0.00011 -0.00017 0.00077 0.00077 0.00053 0.00053 0.00057 0.00006 0.00006 0.00005 0.00005 -0.00006 -0.00007 -0.00000 -0.00001 0.00006 0.00007 0.00000 0.00002 -0.00002 -0.00005 -0.00002 -0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00002 -0.00008 -0.00004 -0.00012 0.00010 0.00014 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00005 0.00003 0.00002 -0.00000 0.00003 0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00008 0.00005 -0.00000 -0.00005 -0.00025 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00008 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00003 0.00003 -0.00003 -0.00008 0.00001 0.00016 0.00011 -0.00002 0.00002 -0.00000 0.00001 -0.00004 0.00002 -0.00011 0.00009 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00012 0.00012 -0.00005 -0.00008 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00007 0.00006 -0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00005 -0.00006 -0.00004 0.00004 0.00003 -0.00001 0.00004 0.00003 0.00001 -0.00036 -0.00042 -0.00034 -0.00012 -0.00018 -0.00006 -0.00012 -0.00011 -0.00017 0.00077 0.00077 0.00053 0.00053 0.00057 0.00006 0.00006 0.00005 0.00005 -0.00006 -0.00007 -0.00000 -0.00001 0.00006 0.00007 0.00000 0.00002 -0.00002 -0.00005 -0.00002 -0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00002 -0.00008 -0.00004 -0.00012 0.00010 0.00014 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00005 0.00003 0.00002 -0.00000 0.00003 0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 3.66628 3.15123 3.03445 3.41804 2.60885 2.75336 2.31559 2.31647 2.79143 2.64851 2.63994 2.63665 2.63551 2.62875 2.04667 2.63353 2.04751 2.86766 2.05957 2.06540 2.63853 2.04845 2.63308 2.04795 2.62336 2.04482 2.62408 2.04339 2.04874 2.63174 2.63181 2.04276 2.04284 2.06701 2.06234 2.06324 1.99218 2.06320 2.05691 1.71898 1.79877 1.78474 2.12655 2.15107 2.17309 2.05534 2.05476 2.08924 2.09287 2.09862 2.07555 2.08952 2.11760 2.08867 2.09295 2.10155 2.08950 2.08954 2.10414 1.95517 1.81001 1.89294 1.95044 1.94888 1.90035 2.09624 2.09037 2.09658 2.09637 2.08930 2.09751 2.08552 2.08185 2.11580 2.08331 2.08227 2.11753 2.09695 2.09259 2.09364 2.07587 2.07723 2.13008 2.07387 2.11962 2.08969 2.07599 2.11808 2.08911 1.90754 1.93896 1.93399 1.89088 1.89674 1.89476 1.04729 -3.03316 -1.20451 0.56992 -1.58251 2.86035 2.88616 -0.33041 -1.18585 1.88076 0.59193 -2.62464 1.64301 -1.53259 1.32104 -2.85601 -0.83787 3.12761 -0.01534 -0.01475 3.12549 3.06734 -0.08018 0.00097 3.13664 -3.06350 0.08012 0.00270 -3.13686 3.10492 -0.04155 -0.00210 3.13463 -3.10467 0.04983 0.00207 -3.12662 -0.00524 3.13474 -3.14087 -0.00090 -0.00211 3.14021 3.13743 -0.00343 3.05319 -1.14441 0.96343 1.03060 3.11618 -1.05916 -1.10280 0.98278 3.09063 0.00585 -3.13847 -3.13412 0.00474 -0.00215 -3.14101 3.13871 -0.00015 0.00106 -3.14123 -3.13557 0.00533 -0.00101 -3.14022 3.12741 -0.01181 3.14015 -0.00075 -0.00004 -3.14095 -3.14018 -0.00092 0.00002 3.13927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000005 0.002755 0.000601 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.096237e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 583 A 562 A 562 896 583 84 84 1962.9793952634 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 -0.0396148105 0.000000 1.940122 0.000000 3.031688 1.667603 0.000000 3.047644 1.605737 2.479951 0.000000 7.251262 7.299466 6.270706 8.660418 0.000000 7.720175 7.310932 6.266986 8.618068 2.169345 0.000000 6.889946 6.664618 5.603755 8.002429 1.225344 1.225814 0.000000 3.211608 1.808748 2.723291 2.661427 7.587948 7.123148 6.750067 0.000000 3.550314 2.667487 1.380571 3.812311 4.915590 4.915302 4.223725 3.296390 0.000000 4.482310 2.783552 3.306234 2.977093 8.342014 7.597070 7.383238 1.401536 3.972036 0.000000 3.481306 2.782712 3.689710 3.915775 7.358516 6.849011 6.544791 1.396998 3.846010 2.426542 0.000000 3.454599 2.695710 3.358185 1.457151 9.388340 9.602157 8.866316 4.065030 4.690356 4.417418 5.226908 0.000000 5.619186 4.078642 4.538086 4.341811 8.835737 7.796712 7.787682 2.414478 4.955311 1.391075 2.793763 5.766500 0.000000 4.863802 4.079925 4.823890 5.032103 7.914632 7.068758 6.997748 2.413321 4.854350 2.793775 1.393605 6.408291 2.417657 0.000000 4.618781 3.515652 2.390835 4.607455 4.709929 4.111759 3.742344 3.433526 1.395249 3.809238 3.801546 5.702322 4.455131 4.446283 0.000000 3.642775 3.472328 2.399974 4.687858 4.114213 4.711785 3.744317 4.391512 1.394649 5.262641 4.724096 5.283937 6.249632 5.804374 2.432127 0.000000 5.776086 4.591579 5.172069 5.204103 8.634490 7.541165 7.604950 2.785272 5.331888 2.415180 2.414965 6.635845 1.396251 1.393368 4.738394 6.483393 0.000000 5.587839 5.226535 4.126657 6.532189 2.317240 2.317245 1.477154 5.419882 2.746572 6.075438 5.382854 7.399721 6.631121 6.002758 2.393949 2.395782 6.595400 0.000000 5.547782 4.753285 3.658044 5.955748 3.565388 2.724753 2.472325 4.599954 2.404362 5.019969 4.651551 7.007131 5.446440 5.106997 1.388231 2.803842 5.483802 1.392656 0.000000 4.763876 4.720752 3.663272 6.017963 2.726785 3.566257 2.473335 5.353928 2.402636 6.197159 5.432406 6.670213 6.993132 6.326331 2.801111 1.388602 7.048734 1.392694 2.436623 0.000000 4.073720 3.360636 3.293020 2.466657 8.966797 9.332468 8.529375 4.916107 4.506170 5.235863 6.106608 1.517462 6.613715 7.321985 5.619222 4.912001 7.539055 7.095770 6.840319 6.270947 0.000000 4.780157 2.909201 3.213010 2.577954 8.744883 8.058369 7.801467 2.156728 4.115798 1.083054 3.406061 3.912225 2.152507 3.876813 4.083148 5.435113 3.399364 6.437848 5.391251 6.477146 4.626638 0.000000 2.953226 2.906289 3.881246 4.253720 7.008370 6.767273 6.338369 2.150920 3.896842 3.405866 1.083496 5.395990 3.877223 2.156723 4.069735 4.472494 3.400101 5.232980 4.769755 5.117748 6.235230 4.297104 0.000000 4.394175 3.520027 4.225974 2.015767 10.386457 10.486481 9.810203 4.578116 5.596011 4.670191 5.786469 1.089871 5.929035 6.842828 6.486163 6.299897 6.904306 8.335294 7.834735 7.680797 2.171743 4.032689 6.076182 0.000000 2.969619 2.866426 3.821337 2.079874 9.503234 9.879020 9.074368 4.323431 5.036033 4.935774 5.277672 1.092950 6.255216 6.530593 6.145990 5.431813 6.948543 7.639375 7.381342 6.796851 2.173000 4.626734 5.251233 1.775804 0.000000 6.582555 4.929151 5.247236 4.941678 9.572781 8.393937 8.475832 3.397144 5.708416 2.146514 3.877746 6.305173 1.083995 3.400016 5.117607 7.057123 2.154951 7.352378 6.085906 7.790394 7.103585 2.477502 4.961198 6.324119 6.906275 0.000000 5.407542 4.929422 5.679620 5.992384 8.009231 7.152861 7.142801 3.394621 5.548641 3.877503 2.147914 7.323156 3.400592 1.083728 5.100132 6.341773 2.152702 6.316189 5.533993 6.697134 8.244722 4.960539 2.481551 7.792903 7.344671 4.296439 0.000000 4.974351 3.536898 2.606161 4.399905 5.677323 4.790085 4.626782 3.051827 2.143506 3.056401 3.565148 5.633368 3.568780 4.009037 1.082068 3.402849 4.009668 3.386803 2.157639 3.882839 5.696408 3.307888 4.111508 6.272101 6.190974 4.121704 4.783853 0.000000 3.243969 3.458332 2.621343 4.546458 4.792971 5.678836 4.628557 4.740643 2.142564 5.702728 5.147872 4.863361 6.819588 6.364674 3.402361 1.081317 7.105211 3.388110 3.884769 2.158395 4.400962 5.794748 4.785563 5.929359 4.875728 7.649472 6.914429 4.279248 0.000000 6.821321 5.675411 6.202360 6.250008 9.238647 7.965220 8.173250 3.869416 6.281544 3.396127 3.396735 7.677115 2.152646 2.150698 5.549319 7.421698 1.084144 7.293007 6.142666 7.877694 8.587672 4.293895 4.295968 7.890645 7.999770 2.480678 2.479531 4.785641 8.098127 0.000000 6.469094 5.571584 4.545528 6.718852 3.882522 2.404347 2.667151 5.128448 3.395556 5.358959 5.074787 7.857824 5.526607 5.248604 2.159005 3.884519 5.470048 2.145049 1.080982 3.406960 7.743692 5.778748 5.304830 8.619300 8.280872 6.055271 5.594245 2.513029 4.965578 5.959975 0.000000 5.256804 5.522742 4.553299 6.815897 2.406951 3.883866 2.668224 6.284325 3.393658 7.206484 6.292030 7.324613 8.022925 7.214449 3.881825 2.158470 8.024679 2.144768 3.406762 1.081024 6.844702 7.487013 5.846470 8.372624 7.348948 8.845823 7.502957 4.963689 2.513272 8.847598 4.283854 0.000000 4.794599 4.352926 4.353488 3.398639 9.779978 10.278123 9.425146 5.935040 5.512607 6.256075 7.097942 2.143791 7.626576 8.330932 6.668523 5.774322 8.561438 8.020859 7.852328 7.106975 1.093822 5.616142 7.171409 2.495344 2.522068 8.086957 9.238327 6.778202 5.137893 9.607958 8.776553 7.578704 0.000000 3.568698 3.127514 2.818697 2.785576 8.026650 8.554330 7.675557 4.835967 3.833768 5.369288 5.895619 2.164700 6.751894 7.177738 5.078585 4.004033 7.545035 6.276281 6.189091 5.340675 1.091340 4.917120 5.887219 3.078591 2.504916 7.349475 8.032659 5.351656 3.389420 8.612618 7.159883 5.837322 1.771607 0.000000 4.792495 3.689940 3.282831 2.702633 8.999749 9.185519 8.472602 5.013978 4.481003 5.072492 6.306074 2.161498 6.397217 7.411648 5.417153 5.066476 7.451003 7.045714 6.656652 6.373717 1.091818 4.309321 6.588668 2.527338 3.078141 6.752563 8.394180 5.375263 4.739219 8.457863 7.480372 7.034659 1.775741 1.772488 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:1.5907,-1.3273,2.0461;1.7747,-.4954,.3031;.6137,-.9597,-.8002;3.0797,-.8379,-.5676;-5.5029,-.9864,.5812;-5.3589,.9086,-.4649;-4.8718,-.1235,-.0177;1.7199,1.3106,.2187;-.7315,-.7451,-.5757;2.1491,1.9648,-.9441;1.1682,2.0409,1.274;3.749,-2.1316,-.5286;2.0242,3.3468,-1.0427;1.0426,3.4246,1.1653;-1.3252,.4094,-1.0867;-1.4773,-1.6982,.1175;1.4681,4.0766,.0097;-3.424,-.3413,-.2134;-2.686,.6157,-.9056;-2.8388,-1.4958,.3009;2.9829,-3.1921,-1.2975;2.5803,1.394,-1.7573;.8432,1.5271,2.1708;4.7225,-1.9323,-.9763;3.892,-2.4157,.5171;2.3614,3.8551,-1.9388;.6133,3.9908,1.9836;-.7139,1.1302,-1.6137;-.9811,-2.5743,.5117;1.3697,5.1531,-.0719;-3.1784,1.4986,-1.2885;-3.4473,-2.2127,.8341;3.5661,-4.1173,-1.3157;2.0214,-3.4016,-.8257;2.8032,-2.8719,-2.3257; 0.3633123 0.1763380 0.1384947 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= 1.10D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 578 578 578 578 578 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.41065083500 -1637.41065083506 -0.000000000062 -1637.41065084 2 1.632757789129e+03 -7.779479640612e+03 2.546371420195e+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 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= 800000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.31% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.02D-14 1.00D-09 XBig12= 2.92D+02 8.45D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.02D-14 1.00D-09 XBig12= 1.38D+02 4.67D+00. 105 vectors produced by pass 2 Test12= 4.02D-14 1.00D-09 XBig12= 9.07D-01 9.87D-02. 105 vectors produced by pass 3 Test12= 4.02D-14 1.00D-09 XBig12= 5.13D-03 7.73D-03. 105 vectors produced by pass 4 Test12= 4.02D-14 1.00D-09 XBig12= 1.99D-05 3.96D-04. 101 vectors produced by pass 5 Test12= 4.02D-14 1.00D-09 XBig12= 3.39D-08 1.56D-05. 48 vectors produced by pass 6 Test12= 4.02D-14 1.00D-09 XBig12= 4.56D-11 8.95D-07. 4 vectors produced by pass 7 Test12= 4.02D-14 1.00D-09 XBig12= 5.41D-14 2.50D-08. 1 vectors produced by pass 8 Test12= 4.02D-14 1.00D-09 XBig12= 7.67D-17 1.17D-09. 1 vectors produced by pass 9 Test12= 4.02D-14 1.00D-09 XBig12= 5.85D-17 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 680 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.586 -10.595 248.277 -16.628 -22.873 185.098 354.290 -19.073 397.241 -46.312 -66.064 337.128 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60312.700S 2024-09-17T18:48:51.000 -88.81928 -77.19525 -19.17974 -19.17250 -19.16383 -19.16372 -14.55907 -10.27245 -10.24950 -10.24779 -10.21502 -10.21433 -10.21421 -10.20828 -10.20815 -10.20666 -10.20664 -10.20540 -10.20331 -10.20193 -10.17921 -7.90725 -6.67862 -5.87151 -5.86413 -5.86364 -4.84146 -4.84032 -4.83767 -1.24175 -1.10251 -1.06791 -1.06460 -0.90354 -0.88953 -0.82159 -0.80156 -0.78985 -0.77935 -0.77541 -0.74687 -0.71095 -0.67166 -0.65498 -0.63723 -0.63439 -0.62025 -0.59100 -0.57200 -0.55979 -0.54632 -0.54222 -0.53090 -0.50991 -0.50260 -0.49796 -0.48155 -0.48066 -0.47670 -0.46301 -0.45897 -0.45338 -0.45081 -0.43550 -0.43321 -0.40647 -0.40412 -0.39986 -0.39595 -0.38534 -0.37703 -0.37536 -0.35196 -0.33943 -0.33347 -0.32460 -0.32301 -0.30505 -0.29455 -0.29125 -0.28566 -0.28258 -0.26181 -0.25566 -0.10358 -0.06328 -0.04474 -0.04091 -0.01875 -0.01351 -0.00086 0.00599 0.01097 0.01603 0.01753 0.01946 0.01980 0.03228 0.03606 0.03843 0.04096 0.04673 0.05199 0.05305 0.05712 0.06075 0.06398 0.06626 0.07191 0.07554 0.07761 0.08228 0.08374 0.08941 0.09342 0.09867 0.09916 0.10069 0.10658 0.11050 0.11458 0.11860 0.12085 0.12499 0.12594 0.12834 0.13191 0.13687 0.14047 0.14192 0.14682 0.14887 0.15023 0.15359 0.15840 0.16040 0.16435 0.16795 0.16925 0.17258 0.17441 0.18060 0.18442 0.18672 0.19029 0.19239 0.19411 0.19556 0.19712 0.19985 0.20453 0.20817 0.20978 0.21148 0.21476 0.21764 0.22049 0.22184 0.22569 0.22841 0.23253 0.23351 0.23551 0.23894 0.24228 0.24497 0.24587 0.25070 0.25423 0.25611 0.26314 0.26440 0.27045 0.27219 0.27633 0.27964 0.28352 0.28809 0.29087 0.29492 0.29527 0.30109 0.30478 0.30780 0.31082 0.31815 0.32216 0.32367 0.32757 0.33171 0.33634 0.33946 0.34595 0.35144 0.35811 0.36185 0.36774 0.37080 0.37590 0.37700 0.38699 0.39102 0.40252 0.40669 0.41153 0.41333 0.42488 0.43220 0.43609 0.44606 0.45528 0.46375 0.46714 0.47526 0.49079 0.50135 0.50657 0.51174 0.51762 0.52344 0.52613 0.53067 0.53983 0.54316 0.55222 0.55716 0.56418 0.56556 0.57123 0.57359 0.58706 0.58918 0.59859 0.60184 0.60900 0.61808 0.63033 0.63717 0.63941 0.64649 0.65524 0.66306 0.66598 0.67165 0.67511 0.67996 0.68595 0.68774 0.69464 0.69541 0.70252 0.70688 0.71327 0.71469 0.71822 0.72071 0.72422 0.73557 0.74365 0.76010 0.76309 0.76742 0.79089 0.79725 0.80269 0.80961 0.81495 0.82372 0.82535 0.82834 0.83764 0.84415 0.84998 0.85203 0.85883 0.86072 0.87499 0.88241 0.88665 0.89099 0.90241 0.90366 0.90976 0.91764 0.92978 0.93700 0.93879 0.95713 0.95919 0.97493 0.98567 0.99581 1.00173 1.01363 1.01795 1.02001 1.02434 1.03451 1.05046 1.05915 1.06153 1.07435 1.08143 1.08555 1.08937 1.09630 1.11715 1.12336 1.12633 1.13766 1.15010 1.17873 1.17903 1.19558 1.20488 1.20837 1.21201 1.22159 1.22427 1.24578 1.24872 1.28226 1.28397 1.30854 1.31216 1.32126 1.34707 1.37347 1.38526 1.39729 1.41266 1.44007 1.46775 1.47576 1.48690 1.49876 1.50323 1.50856 1.51583 1.53049 1.53744 1.54003 1.54925 1.55308 1.55672 1.56229 1.56902 1.57709 1.57846 1.59298 1.60740 1.61973 1.62707 1.63509 1.64186 1.64530 1.65592 1.67222 1.68486 1.69845 1.70908 1.71728 1.72144 1.72817 1.73873 1.75761 1.75904 1.76599 1.77236 1.79047 1.79375 1.80444 1.82364 1.83714 1.84743 1.85153 1.85711 1.87173 1.88376 1.88995 1.90289 1.90668 1.91386 1.92192 1.92460 1.92639 1.93545 1.94595 1.94885 1.96193 1.96979 1.97790 1.98501 1.99696 2.01340 2.02687 2.04326 2.04537 2.05188 2.06533 2.07045 2.07875 2.09730 2.10138 2.11226 2.13046 2.17974 2.20196 2.23389 2.26904 2.27283 2.27605 2.28173 2.30393 2.30989 2.31630 2.33191 2.38336 2.39860 2.40999 2.41846 2.42625 2.45947 2.47381 2.47821 2.48552 2.48808 2.51356 2.57142 2.58791 2.61137 2.61218 2.62518 2.63382 2.63657 2.64846 2.66183 2.67999 2.68897 2.70313 2.71113 2.72086 2.72957 2.73499 2.74239 2.74704 2.76154 2.76971 2.77344 2.77622 2.78037 2.78442 2.79437 2.80552 2.80824 2.81502 2.82688 2.83080 2.84253 2.84890 2.85920 2.86328 2.86513 2.87826 2.89547 2.90635 2.91045 2.92087 2.93541 2.94090 2.95592 2.99176 3.03030 3.05627 3.07255 3.09354 3.10280 3.11958 3.16220 3.18764 3.22184 3.25740 3.26848 3.28347 3.30362 3.32204 3.34780 3.37025 3.37424 3.37830 3.39386 3.44389 3.48325 3.49602 3.52395 3.53966 3.61026 3.61361 3.64175 3.68568 3.77857 3.78236 3.79761 3.80568 3.82099 3.82482 3.83196 3.95534 3.98408 3.99629 4.02120 4.13370 4.14110 4.14593 4.15067 4.18335 4.22697 4.53750 4.71685 4.81764 4.82311 4.99020 5.01548 5.06075 5.10217 5.10924 5.11894 5.17210 5.21229 5.48520 5.65140 5.75470 6.26271 7.24343 7.99327 13.98482 14.08436 14.11193 17.38264 17.40680 17.52538 23.57316 23.58755 23.83983 23.90154 23.92907 23.93470 23.94276 23.96578 24.02417 24.04331 24.07174 24.08760 24.16688 24.16873 35.40012 49.89431 49.90704 49.94646 50.00056 163.38402 189.19384 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 -0.121462 -0.393345 0.048571 0.097525 -0.005383 -0.006063 -0.248389 0.298140 0.584536 0.195633 -0.313616 -0.215017 -0.427031 -0.300069 0.074703 -0.952742 -0.130330 0.134696 -0.036604 -0.038393 -0.471343 0.157814 0.167370 0.167469 0.189723 0.134633 0.135870 0.154218 0.173291 0.136839 0.165240 0.167411 0.147581 0.173299 0.155225 -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 -0.121462 -0.393345 0.048571 0.097525 -0.005383 -0.006063 -0.248389 0.298140 0.584536 0.353447 -0.146247 0.142176 -0.292398 -0.164199 0.228920 -0.779451 0.006510 0.134696 0.128637 0.129018 0.004761 0.00000 2.20023699e+00 4.69786388e-01 -9.38332539e-01 2.54586373e+02 -1.05948360e+01 2.48277076e+02 -1.66283183e+01 -2.28728189e+01 1.85098345e+02 -4.0865 -0.7604 -0.0006 0.0010 0.0020 3.7052 14.2584 22.7437 29.1569 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 14.1636 22.7411 29.1549 31.9053 44.0570 56.2258 61.5669 89.2021 118.9871 134.7967 177.1523 186.9998 219.1091 240.7716 260.4810 268.7662 290.3783 325.7579 366.3177 402.3404 402.4388 418.8029 426.1845 440.8469 487.9577 492.4454 517.8143 538.4425 598.3562 629.7361 642.8112 645.2372 695.5262 700.3451 728.7052 742.3291 746.5631 759.5806 787.3472 818.8929 835.0177 857.7528 865.7417 875.8156 887.4765 937.2238 949.3117 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-0.000012061 0.000005601 0.000054138 0.000012916 -0.000014099 0.000002769 -0.000003077 -0.000001397 -0.000011180 0.000004591 0.000011825 0.000005446 0.000006442 0.000003633 -0.000006054 0.000004286 0.000006918 0.000014019 0.000004739 0.000000468 0.000001166 -0.000000329 -0.000002028 0.000003504 -0.000001921 0.000003827 -0.000070062 -0.000011902 -0.000000443 -0.000000374 -0.000004908 -0.000000930 0.000001532 -0.000001082 -0.000004188 -0.000004946 0.000004140 -0.000005104 -0.000001171 -0.000002023 0.000000095 0.000002498 -0.000001008 0.000011270 0.000003902 0.000003833 0.000002389 -0.000003176 0.000003380 0.000000614 0.000003552 0.000001051 -0.000006070 0.000018291 0.000009172 0.000000573 0.000001074 -0.000002943 -0.000001190 0.000001277 -0.000001076 0.000001160 0.000006659 -0.000001762 -0.000000949 0.000008762 -0.000001257 0.000001039 0.000000357 -0.000002787 -0.000000989 0.000000877 -0.000001244 0.000004327 0.000003231 -0.000001248 0.000001830 -0.000000555 0.000002555 0.000000200 0.000000944 -0.000002696 -0.000002523 -0.000000583 -0.000000366 -0.000002036 -0.000003744 0.000003385 -0.000000042 -0.000001909 0.000000369 0.000001278 -0.000003227 -0.000000691 0.000001424 -0.000003345 -0.000001406 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:1.067,1.9872,-1.876;1.5512,1.087,-.2269;.3266,1.0295,.9035;2.691,1.7468,.6916;-5.491,-.8072,-.5472;-4.7122,-2.6473,.2974;-4.5994,-1.4724,-.0334;2.092,-.6358,-.332;-.879,.4103,.6403;2.7369,-1.2292,.7617;1.7865,-1.394,-1.4648;2.8993,3.1851,.7964;3.0731,-2.5782,.7141;2.1228,-2.7459,-1.5027;-1.051,-.9211,1.0204;-1.9106,1.1323,.0406;2.7634,-3.3376,-.4159;-3.2985,-.8137,.2029;-2.2732,-1.5419,.8011;-3.1346,.5151,-.1806;1.8455,3.8512,1.6616;2.9754,-.6353,1.6355;1.2917,-.9257,-2.3074;3.894,3.2707,1.2335;2.9186,3.6062,-.212;3.5776,-3.0372,1.5565;1.8846,-3.3343,-2.3811;-.2262,-1.4519,1.4773;-1.737,2.1583,-.2537;3.0243,-4.3894,-.4483;-2.4412,-2.5718,1.0834;-3.9557,1.044,-.644;2.0943,4.9093,1.7838;.8582,3.7815,1.2018;1.803,3.3859,2.6484; 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 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:1.067,1.9872,-1.876;1.5512,1.087,-.2269;.3266,1.0295,.9035;2.691,1.7468,.6916;-5.491,-.8072,-.5472;-4.7122,-2.6473,.2974;-4.5994,-1.4724,-.0334;2.092,-.6358,-.332;-.879,.4103,.6403;2.7369,-1.2292,.7617;1.7865,-1.394,-1.4648;2.8993,3.1851,.7964;3.0731,-2.5782,.7141;2.1228,-2.7459,-1.5027;-1.051,-.9211,1.0204;-1.9106,1.1323,.0406;2.7634,-3.3376,-.4159;-3.2985,-.8137,.2029;-2.2732,-1.5419,.8011;-3.1346,.5151,-.1806;1.8455,3.8512,1.6616;2.9754,-.6353,1.6355;1.2917,-.9257,-2.3074;3.894,3.2707,1.2335;2.9186,3.6062,-.212;3.5776,-3.0372,1.5565;1.8846,-3.3343,-2.3811;-.2262,-1.4519,1.4773;-1.737,2.1583,-.2537;3.0243,-4.3894,-.4482;-2.4412,-2.5718,1.0834;-3.9557,1.044,-.644;2.0943,4.9093,1.7838;.8582,3.7815,1.2018;1.803,3.3859,2.6484; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction EPN CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1962.9793952634 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 -0.0396148105 0.000000 1.940122 0.000000 3.031688 1.667603 0.000000 3.047644 1.605737 2.479951 0.000000 7.251262 7.299466 6.270706 8.660418 0.000000 7.720175 7.310932 6.266986 8.618068 2.169345 0.000000 6.889946 6.664618 5.603755 8.002429 1.225344 1.225814 0.000000 3.211608 1.808748 2.723291 2.661427 7.587948 7.123148 6.750067 0.000000 3.550314 2.667487 1.380571 3.812311 4.915590 4.915302 4.223725 3.296390 0.000000 4.482310 2.783552 3.306234 2.977093 8.342014 7.597070 7.383238 1.401536 3.972036 0.000000 3.481306 2.782712 3.689710 3.915775 7.358516 6.849011 6.544791 1.396998 3.846010 2.426542 0.000000 3.454599 2.695710 3.358185 1.457151 9.388340 9.602157 8.866316 4.065030 4.690356 4.417418 5.226908 0.000000 5.619186 4.078642 4.538086 4.341811 8.835737 7.796712 7.787682 2.414478 4.955311 1.391075 2.793763 5.766500 0.000000 4.863802 4.079925 4.823890 5.032103 7.914632 7.068758 6.997748 2.413321 4.854350 2.793775 1.393605 6.408291 2.417657 0.000000 4.618781 3.515652 2.390835 4.607455 4.709929 4.111759 3.742344 3.433526 1.395249 3.809238 3.801546 5.702322 4.455131 4.446283 0.000000 3.642775 3.472328 2.399974 4.687858 4.114213 4.711785 3.744317 4.391512 1.394649 5.262641 4.724096 5.283937 6.249632 5.804374 2.432127 0.000000 5.776086 4.591579 5.172069 5.204103 8.634490 7.541165 7.604950 2.785272 5.331888 2.415180 2.414965 6.635845 1.396251 1.393368 4.738394 6.483393 0.000000 5.587839 5.226535 4.126657 6.532189 2.317240 2.317245 1.477154 5.419882 2.746572 6.075438 5.382854 7.399721 6.631121 6.002758 2.393949 2.395782 6.595400 0.000000 5.547782 4.753285 3.658044 5.955748 3.565388 2.724753 2.472325 4.599954 2.404362 5.019969 4.651551 7.007131 5.446440 5.106997 1.388231 2.803842 5.483802 1.392656 0.000000 4.763876 4.720752 3.663272 6.017963 2.726785 3.566257 2.473335 5.353928 2.402636 6.197159 5.432406 6.670213 6.993132 6.326331 2.801111 1.388602 7.048734 1.392694 2.436623 0.000000 4.073720 3.360636 3.293020 2.466657 8.966797 9.332468 8.529375 4.916107 4.506170 5.235863 6.106608 1.517462 6.613715 7.321985 5.619222 4.912001 7.539055 7.095770 6.840319 6.270947 0.000000 4.780157 2.909201 3.213010 2.577954 8.744883 8.058369 7.801467 2.156728 4.115798 1.083054 3.406061 3.912225 2.152507 3.876813 4.083148 5.435113 3.399364 6.437848 5.391251 6.477146 4.626638 0.000000 2.953226 2.906289 3.881246 4.253720 7.008370 6.767273 6.338369 2.150920 3.896842 3.405866 1.083496 5.395990 3.877223 2.156723 4.069735 4.472494 3.400101 5.232980 4.769755 5.117748 6.235230 4.297104 0.000000 4.394175 3.520027 4.225974 2.015767 10.386457 10.486481 9.810203 4.578116 5.596011 4.670191 5.786469 1.089871 5.929035 6.842828 6.486163 6.299897 6.904306 8.335294 7.834735 7.680797 2.171743 4.032689 6.076182 0.000000 2.969619 2.866426 3.821337 2.079874 9.503234 9.879020 9.074368 4.323431 5.036033 4.935774 5.277672 1.092950 6.255216 6.530593 6.145990 5.431813 6.948543 7.639375 7.381342 6.796851 2.173000 4.626734 5.251233 1.775804 0.000000 6.582555 4.929151 5.247236 4.941678 9.572781 8.393937 8.475832 3.397144 5.708416 2.146514 3.877746 6.305173 1.083995 3.400016 5.117607 7.057123 2.154951 7.352378 6.085906 7.790394 7.103585 2.477502 4.961198 6.324119 6.906275 0.000000 5.407542 4.929422 5.679620 5.992384 8.009231 7.152861 7.142801 3.394621 5.548641 3.877503 2.147914 7.323156 3.400592 1.083728 5.100132 6.341773 2.152702 6.316189 5.533993 6.697134 8.244722 4.960539 2.481551 7.792903 7.344671 4.296439 0.000000 4.974351 3.536898 2.606161 4.399905 5.677323 4.790085 4.626782 3.051827 2.143506 3.056401 3.565148 5.633368 3.568780 4.009037 1.082068 3.402849 4.009668 3.386803 2.157639 3.882839 5.696408 3.307888 4.111508 6.272101 6.190974 4.121704 4.783853 0.000000 3.243969 3.458332 2.621343 4.546458 4.792971 5.678836 4.628557 4.740643 2.142564 5.702728 5.147872 4.863361 6.819588 6.364674 3.402361 1.081317 7.105211 3.388110 3.884769 2.158395 4.400962 5.794748 4.785563 5.929359 4.875728 7.649472 6.914429 4.279248 0.000000 6.821321 5.675411 6.202360 6.250008 9.238647 7.965220 8.173250 3.869416 6.281544 3.396127 3.396735 7.677115 2.152646 2.150698 5.549319 7.421698 1.084144 7.293007 6.142666 7.877694 8.587672 4.293895 4.295968 7.890645 7.999770 2.480678 2.479531 4.785641 8.098127 0.000000 6.469094 5.571584 4.545528 6.718852 3.882522 2.404347 2.667151 5.128448 3.395556 5.358959 5.074787 7.857824 5.526607 5.248604 2.159005 3.884519 5.470048 2.145049 1.080982 3.406960 7.743692 5.778748 5.304830 8.619300 8.280872 6.055271 5.594245 2.513029 4.965578 5.959975 0.000000 5.256804 5.522742 4.553299 6.815897 2.406951 3.883866 2.668224 6.284325 3.393658 7.206484 6.292030 7.324613 8.022925 7.214449 3.881825 2.158470 8.024679 2.144768 3.406762 1.081024 6.844702 7.487013 5.846470 8.372624 7.348948 8.845823 7.502957 4.963689 2.513272 8.847598 4.283854 0.000000 4.794599 4.352926 4.353488 3.398639 9.779978 10.278123 9.425146 5.935040 5.512607 6.256075 7.097942 2.143791 7.626576 8.330932 6.668523 5.774322 8.561438 8.020859 7.852328 7.106975 1.093822 5.616142 7.171409 2.495344 2.522068 8.086957 9.238327 6.778202 5.137893 9.607958 8.776553 7.578704 0.000000 3.568698 3.127514 2.818697 2.785576 8.026650 8.554330 7.675557 4.835967 3.833768 5.369288 5.895619 2.164700 6.751894 7.177738 5.078585 4.004033 7.545035 6.276281 6.189091 5.340675 1.091340 4.917120 5.887219 3.078591 2.504916 7.349475 8.032659 5.351656 3.389420 8.612618 7.159883 5.837322 1.771607 0.000000 4.792495 3.689940 3.282831 2.702633 8.999749 9.185519 8.472602 5.013978 4.481003 5.072492 6.306074 2.161498 6.397217 7.411648 5.417153 5.066476 7.451003 7.045714 6.656652 6.373717 1.091818 4.309321 6.588668 2.527338 3.078141 6.752563 8.394180 5.375263 4.739219 8.457863 7.480372 7.034659 1.775741 1.772488 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:1.5907,-1.3273,2.0461;1.7747,-.4954,.3031;.6137,-.9597,-.8002;3.0797,-.8379,-.5676;-5.5029,-.9864,.5812;-5.3589,.9086,-.4649;-4.8718,-.1235,-.0177;1.7199,1.3106,.2187;-.7315,-.7451,-.5757;2.1491,1.9648,-.9441;1.1682,2.0409,1.274;3.749,-2.1316,-.5286;2.0242,3.3468,-1.0427;1.0426,3.4246,1.1653;-1.3252,.4094,-1.0867;-1.4773,-1.6982,.1175;1.4681,4.0766,.0097;-3.424,-.3413,-.2134;-2.686,.6157,-.9056;-2.8388,-1.4958,.3009;2.9829,-3.1921,-1.2975;2.5803,1.394,-1.7573;.8432,1.5271,2.1708;4.7225,-1.9323,-.9763;3.892,-2.4157,.5171;2.3614,3.8551,-1.9388;.6133,3.9908,1.9836;-.7139,1.1302,-1.6137;-.9811,-2.5743,.5117;1.3697,5.1531,-.0719;-3.1784,1.4986,-1.2885;-3.4473,-2.2127,.8341;3.5661,-4.1173,-1.3157;2.0214,-3.4016,-.8257;2.8032,-2.8719,-2.3257; 0.3633123 0.1763380 0.1384947 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= 1.10D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 578 578 578 578 578 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.41065083498 -1637.41065083507 -0.000000000091 -1637.41065084 2 1.632757789138e+03 -7.779479640697e+03 2.546371420271e+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. PT827.500S 2024-09-17T18:51:12.000 -88.81928 -77.19525 -19.17974 -19.17250 -19.16383 -19.16372 -14.55907 -10.27245 -10.24950 -10.24779 -10.21502 -10.21433 -10.21421 -10.20828 -10.20815 -10.20666 -10.20664 -10.20540 -10.20331 -10.20193 -10.17921 -7.90725 -6.67862 -5.87151 -5.86413 -5.86364 -4.84146 -4.84032 -4.83767 -1.24175 -1.10251 -1.06791 -1.06460 -0.90354 -0.88953 -0.82159 -0.80156 -0.78985 -0.77935 -0.77541 -0.74687 -0.71095 -0.67166 -0.65498 -0.63723 -0.63439 -0.62025 -0.59100 -0.57200 -0.55979 -0.54632 -0.54222 -0.53090 -0.50991 -0.50260 -0.49796 -0.48155 -0.48066 -0.47670 -0.46301 -0.45897 -0.45338 -0.45081 -0.43550 -0.43321 -0.40647 -0.40412 -0.39986 -0.39595 -0.38534 -0.37703 -0.37536 -0.35196 -0.33943 -0.33347 -0.32460 -0.32301 -0.30505 -0.29455 -0.29125 -0.28566 -0.28258 -0.26181 -0.25566 -0.10358 -0.06328 -0.04474 -0.04091 -0.01875 -0.01351 -0.00086 0.00599 0.01097 0.01603 0.01753 0.01946 0.01980 0.03228 0.03606 0.03843 0.04096 0.04673 0.05199 0.05305 0.05712 0.06075 0.06398 0.06626 0.07191 0.07554 0.07761 0.08228 0.08374 0.08941 0.09342 0.09867 0.09916 0.10069 0.10658 0.11050 0.11458 0.11860 0.12085 0.12499 0.12594 0.12834 0.13191 0.13687 0.14047 0.14192 0.14682 0.14887 0.15023 0.15359 0.15840 0.16040 0.16435 0.16795 0.16926 0.17258 0.17441 0.18060 0.18442 0.18672 0.19029 0.19239 0.19411 0.19556 0.19712 0.19985 0.20453 0.20817 0.20978 0.21148 0.21476 0.21764 0.22049 0.22184 0.22569 0.22841 0.23253 0.23351 0.23551 0.23894 0.24228 0.24497 0.24587 0.25070 0.25423 0.25611 0.26314 0.26440 0.27045 0.27219 0.27633 0.27964 0.28352 0.28809 0.29087 0.29492 0.29527 0.30109 0.30478 0.30780 0.31082 0.31815 0.32216 0.32367 0.32757 0.33171 0.33634 0.33946 0.34595 0.35144 0.35811 0.36185 0.36774 0.37080 0.37590 0.37700 0.38699 0.39102 0.40252 0.40669 0.41153 0.41333 0.42488 0.43220 0.43609 0.44606 0.45528 0.46375 0.46714 0.47526 0.49079 0.50135 0.50657 0.51174 0.51762 0.52344 0.52613 0.53067 0.53983 0.54316 0.55222 0.55716 0.56418 0.56556 0.57123 0.57359 0.58706 0.58918 0.59859 0.60184 0.60900 0.61808 0.63033 0.63717 0.63941 0.64649 0.65524 0.66306 0.66598 0.67165 0.67511 0.67996 0.68595 0.68774 0.69464 0.69541 0.70252 0.70688 0.71327 0.71469 0.71822 0.72071 0.72422 0.73557 0.74365 0.76010 0.76309 0.76742 0.79089 0.79725 0.80269 0.80961 0.81495 0.82372 0.82535 0.82834 0.83764 0.84415 0.84998 0.85203 0.85883 0.86072 0.87499 0.88241 0.88665 0.89099 0.90241 0.90366 0.90976 0.91764 0.92978 0.93700 0.93879 0.95713 0.95919 0.97493 0.98567 0.99581 1.00173 1.01363 1.01795 1.02001 1.02434 1.03451 1.05046 1.05915 1.06153 1.07435 1.08143 1.08555 1.08937 1.09630 1.11715 1.12336 1.12633 1.13766 1.15010 1.17873 1.17903 1.19558 1.20488 1.20837 1.21201 1.22159 1.22427 1.24578 1.24872 1.28226 1.28397 1.30854 1.31216 1.32126 1.34707 1.37347 1.38526 1.39729 1.41266 1.44007 1.46775 1.47576 1.48690 1.49876 1.50323 1.50856 1.51583 1.53049 1.53744 1.54003 1.54925 1.55308 1.55672 1.56229 1.56902 1.57709 1.57846 1.59298 1.60740 1.61973 1.62707 1.63509 1.64186 1.64530 1.65592 1.67222 1.68486 1.69845 1.70908 1.71728 1.72144 1.72817 1.73873 1.75761 1.75904 1.76599 1.77236 1.79047 1.79375 1.80444 1.82364 1.83714 1.84743 1.85153 1.85711 1.87173 1.88376 1.88995 1.90289 1.90668 1.91386 1.92192 1.92460 1.92639 1.93545 1.94595 1.94885 1.96193 1.96979 1.97790 1.98501 1.99696 2.01340 2.02687 2.04326 2.04537 2.05188 2.06533 2.07045 2.07875 2.09730 2.10138 2.11226 2.13046 2.17974 2.20196 2.23389 2.26904 2.27283 2.27605 2.28173 2.30393 2.30989 2.31630 2.33191 2.38336 2.39860 2.40999 2.41846 2.42625 2.45947 2.47381 2.47821 2.48552 2.48808 2.51356 2.57142 2.58791 2.61137 2.61218 2.62518 2.63382 2.63657 2.64846 2.66183 2.67999 2.68897 2.70313 2.71113 2.72086 2.72957 2.73499 2.74239 2.74704 2.76154 2.76971 2.77344 2.77622 2.78037 2.78442 2.79437 2.80552 2.80824 2.81502 2.82688 2.83080 2.84253 2.84890 2.85920 2.86328 2.86513 2.87826 2.89547 2.90635 2.91045 2.92087 2.93541 2.94090 2.95592 2.99176 3.03030 3.05627 3.07255 3.09354 3.10280 3.11958 3.16220 3.18764 3.22184 3.25740 3.26848 3.28347 3.30362 3.32204 3.34780 3.37025 3.37424 3.37830 3.39386 3.44389 3.48325 3.49602 3.52395 3.53966 3.61026 3.61361 3.64175 3.68568 3.77857 3.78236 3.79761 3.80568 3.82099 3.82482 3.83196 3.95534 3.98408 3.99629 4.02120 4.13370 4.14110 4.14593 4.15067 4.18335 4.22697 4.53750 4.71685 4.81764 4.82311 4.99020 5.01548 5.06075 5.10217 5.10924 5.11894 5.17210 5.21229 5.48520 5.65140 5.75470 6.26271 7.24343 7.99327 13.98482 14.08436 14.11193 17.38264 17.40680 17.52538 23.57316 23.58755 23.83983 23.90154 23.92907 23.93470 23.94276 23.96578 24.02417 24.04331 24.07174 24.08760 24.16688 24.16873 35.40012 49.89431 49.90704 49.94646 50.00056 163.38402 189.19384 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 -0.121462 -0.393345 0.048571 0.097525 -0.005383 -0.006063 -0.248389 0.298140 0.584536 0.195633 -0.313616 -0.215017 -0.427031 -0.300069 0.074703 -0.952742 -0.130330 0.134696 -0.036604 -0.038393 -0.471343 0.157814 0.167370 0.167469 0.189723 0.134633 0.135870 0.154218 0.173291 0.136839 0.165240 0.167411 0.147581 0.173299 0.155225 -0.00000 5.5924 1.1941 -2.3850 6.1959 -167.5563 -120.4970 -138.3122 -0.9205 -5.9024 2.0649 -25.4345 21.6248 3.8096 -0.9205 -5.9024 2.0649 245.9659 20.6789 -14.0440 24.0125 -41.1779 -32.6841 -10.3307 14.3333 -7.7141 -0.2127 -7716.8782 -2808.9767 -966.3314 -154.1478 -31.2647 -9.6884 1.6078 -54.0425 6.4922 -1540.9793 -1217.2685 -651.4457 32.7977 -65.0037 4.2964 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction EPN CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.4106508 RMSD=3.000e-10 Dipole=2.2528668,0.183095,0.9128403 Quadrupole=-15.4192162,12.0126077,3.4066084,-10.5753004,2.9732697,4.0770288 PG=C01 [X(C14H14N1O4P1S1)] 0 1.0669634924 1.9871893576 -1.8759912153 0 1.5511500754 1.0870252665 -0.22694863 0 0.3265614813 1.0294716973 0.903525435 0 2.6910412227 1.7467557839 0.6916337161 0 -5.4909811145 -0.8071833085 -0.5472148106 0 -4.7121903151 -2.6473162327 0.2974479862 0 -4.5993812392 -1.4723961163 -0.0333953994 0 2.09197798 -0.6357731846 -0.3320219682 0 -0.87897303 0.4103159584 0.6402614979 0 2.7368864275 -1.2291589811 0.7617278009 0 1.7864703609 -1.3940470938 -1.4648456504 0 2.8993118484 3.185135921 0.7964000456 0 3.0730757714 -2.5781568544 0.714063465 0 2.1228073458 -2.7459275807 -1.5026706895 0 -1.0510490105 -0.9210713604 1.0204165267 0 -1.9105562895 1.1323406221 0.0406262727 0 2.76335654 -3.3376158023 -0.4158975513 0 -3.2985099704 -0.8136893514 0.2028713797 0 -2.2731747852 -1.541940127 0.8010606425 0 -3.1346000341 0.5150974309 -0.1806079692 0 1.8455131304 3.8511892243 1.661601222 0 2.9753790279 -0.6352908785 1.6354831668 0 1.2917226331 -0.9257032108 -2.307366662 0 3.8940024628 3.2707486427 1.2335265826 0 2.9186047258 3.6062001041 -0.2120010407 0 3.5776140437 -3.0371854606 1.5565475481 0 1.8845622279 -3.3342726729 -2.3810533176 0 -0.2262141801 -1.4519257749 1.4772679986 0 -1.736979515 2.1582624962 -0.2536554663 0 3.0243384556 -4.3893813614 -0.448250245 0 -2.4411745769 -2.5717951087 1.0833674712 0 -3.9556508347 1.0439781485 -0.6440451321 0 2.0942679589 4.9093185878 1.783788635 0 0.8582339562 3.7814569485 1.2017747446 0 1.8029829362 3.3858736412 2.6483833744 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 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 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:1.067,1.9872,-1.876;1.5512,1.087,-.2269;.3266,1.0295,.9035;2.691,1.7468,.6916;-5.491,-.8072,-.5472;-4.7122,-2.6473,.2974;-4.5994,-1.4724,-.0334;2.092,-.6358,-.332;-.879,.4103,.6403;2.7369,-1.2292,.7617;1.7865,-1.394,-1.4648;2.8993,3.1851,.7964;3.0731,-2.5782,.7141;2.1228,-2.7459,-1.5027;-1.051,-.9211,1.0204;-1.9106,1.1323,.0406;2.7634,-3.3376,-.4159;-3.2985,-.8137,.2029;-2.2732,-1.5419,.8011;-3.1346,.5151,-.1806;1.8455,3.8512,1.6616;2.9754,-.6353,1.6355;1.2917,-.9257,-2.3074;3.894,3.2707,1.2335;2.9186,3.6062,-.212;3.5776,-3.0372,1.5565;1.8846,-3.3343,-2.3811;-.2262,-1.4519,1.4773;-1.737,2.1583,-.2537;3.0243,-4.3894,-.4482;-2.4412,-2.5718,1.0834;-3.9557,1.044,-.644;2.0943,4.9093,1.7838;.8582,3.7815,1.2018;1.803,3.3859,2.6484; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum EPN CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1962.9793952634 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 -0.0396148105 0.000000 1.940122 0.000000 3.031688 1.667603 0.000000 3.047644 1.605737 2.479951 0.000000 7.251262 7.299466 6.270706 8.660418 0.000000 7.720175 7.310932 6.266986 8.618068 2.169345 0.000000 6.889946 6.664618 5.603755 8.002429 1.225344 1.225814 0.000000 3.211608 1.808748 2.723291 2.661427 7.587948 7.123148 6.750067 0.000000 3.550314 2.667487 1.380571 3.812311 4.915590 4.915302 4.223725 3.296390 0.000000 4.482310 2.783552 3.306234 2.977093 8.342014 7.597070 7.383238 1.401536 3.972036 0.000000 3.481306 2.782712 3.689710 3.915775 7.358516 6.849011 6.544791 1.396998 3.846010 2.426542 0.000000 3.454599 2.695710 3.358185 1.457151 9.388340 9.602157 8.866316 4.065030 4.690356 4.417418 5.226908 0.000000 5.619186 4.078642 4.538086 4.341811 8.835737 7.796712 7.787682 2.414478 4.955311 1.391075 2.793763 5.766500 0.000000 4.863802 4.079925 4.823890 5.032103 7.914632 7.068758 6.997748 2.413321 4.854350 2.793775 1.393605 6.408291 2.417657 0.000000 4.618781 3.515652 2.390835 4.607455 4.709929 4.111759 3.742344 3.433526 1.395249 3.809238 3.801546 5.702322 4.455131 4.446283 0.000000 3.642775 3.472328 2.399974 4.687858 4.114213 4.711785 3.744317 4.391512 1.394649 5.262641 4.724096 5.283937 6.249632 5.804374 2.432127 0.000000 5.776086 4.591579 5.172069 5.204103 8.634490 7.541165 7.604950 2.785272 5.331888 2.415180 2.414965 6.635845 1.396251 1.393368 4.738394 6.483393 0.000000 5.587839 5.226535 4.126657 6.532189 2.317240 2.317245 1.477154 5.419882 2.746572 6.075438 5.382854 7.399721 6.631121 6.002758 2.393949 2.395782 6.595400 0.000000 5.547782 4.753285 3.658044 5.955748 3.565388 2.724753 2.472325 4.599954 2.404362 5.019969 4.651551 7.007131 5.446440 5.106997 1.388231 2.803842 5.483802 1.392656 0.000000 4.763876 4.720752 3.663272 6.017963 2.726785 3.566257 2.473335 5.353928 2.402636 6.197159 5.432406 6.670213 6.993132 6.326331 2.801111 1.388602 7.048734 1.392694 2.436623 0.000000 4.073720 3.360636 3.293020 2.466657 8.966797 9.332468 8.529375 4.916107 4.506170 5.235863 6.106608 1.517462 6.613715 7.321985 5.619222 4.912001 7.539055 7.095770 6.840319 6.270947 0.000000 4.780157 2.909201 3.213010 2.577954 8.744883 8.058369 7.801467 2.156728 4.115798 1.083054 3.406061 3.912225 2.152507 3.876813 4.083148 5.435113 3.399364 6.437848 5.391251 6.477146 4.626638 0.000000 2.953226 2.906289 3.881246 4.253720 7.008370 6.767273 6.338369 2.150920 3.896842 3.405866 1.083496 5.395990 3.877223 2.156723 4.069735 4.472494 3.400101 5.232980 4.769755 5.117748 6.235230 4.297104 0.000000 4.394175 3.520027 4.225974 2.015767 10.386457 10.486481 9.810203 4.578116 5.596011 4.670191 5.786469 1.089871 5.929035 6.842828 6.486163 6.299897 6.904306 8.335294 7.834735 7.680797 2.171743 4.032689 6.076182 0.000000 2.969619 2.866426 3.821337 2.079874 9.503234 9.879020 9.074368 4.323431 5.036033 4.935774 5.277672 1.092950 6.255216 6.530593 6.145990 5.431813 6.948543 7.639375 7.381342 6.796851 2.173000 4.626734 5.251233 1.775804 0.000000 6.582555 4.929151 5.247236 4.941678 9.572781 8.393937 8.475832 3.397144 5.708416 2.146514 3.877746 6.305173 1.083995 3.400016 5.117607 7.057123 2.154951 7.352378 6.085906 7.790394 7.103585 2.477502 4.961198 6.324119 6.906275 0.000000 5.407542 4.929422 5.679620 5.992384 8.009231 7.152861 7.142801 3.394621 5.548641 3.877503 2.147914 7.323156 3.400592 1.083728 5.100132 6.341773 2.152702 6.316189 5.533993 6.697134 8.244722 4.960539 2.481551 7.792903 7.344671 4.296439 0.000000 4.974351 3.536898 2.606161 4.399905 5.677323 4.790085 4.626782 3.051827 2.143506 3.056401 3.565148 5.633368 3.568780 4.009037 1.082068 3.402849 4.009668 3.386803 2.157639 3.882839 5.696408 3.307888 4.111508 6.272101 6.190974 4.121704 4.783853 0.000000 3.243969 3.458332 2.621343 4.546458 4.792971 5.678836 4.628557 4.740643 2.142564 5.702728 5.147872 4.863361 6.819588 6.364674 3.402361 1.081317 7.105211 3.388110 3.884769 2.158395 4.400962 5.794748 4.785563 5.929359 4.875728 7.649472 6.914429 4.279248 0.000000 6.821321 5.675411 6.202360 6.250008 9.238647 7.965220 8.173250 3.869416 6.281544 3.396127 3.396735 7.677115 2.152646 2.150698 5.549319 7.421698 1.084144 7.293007 6.142666 7.877694 8.587672 4.293895 4.295968 7.890645 7.999770 2.480678 2.479531 4.785641 8.098127 0.000000 6.469094 5.571584 4.545528 6.718852 3.882522 2.404347 2.667151 5.128448 3.395556 5.358959 5.074787 7.857824 5.526607 5.248604 2.159005 3.884519 5.470048 2.145049 1.080982 3.406960 7.743692 5.778748 5.304830 8.619300 8.280872 6.055271 5.594245 2.513029 4.965578 5.959975 0.000000 5.256804 5.522742 4.553299 6.815897 2.406951 3.883866 2.668224 6.284325 3.393658 7.206484 6.292030 7.324613 8.022925 7.214449 3.881825 2.158470 8.024679 2.144768 3.406762 1.081024 6.844702 7.487013 5.846470 8.372624 7.348948 8.845823 7.502957 4.963689 2.513272 8.847598 4.283854 0.000000 4.794599 4.352926 4.353488 3.398639 9.779978 10.278123 9.425146 5.935040 5.512607 6.256075 7.097942 2.143791 7.626576 8.330932 6.668523 5.774322 8.561438 8.020859 7.852328 7.106975 1.093822 5.616142 7.171409 2.495344 2.522068 8.086957 9.238327 6.778202 5.137893 9.607958 8.776553 7.578704 0.000000 3.568698 3.127514 2.818697 2.785576 8.026650 8.554330 7.675557 4.835967 3.833768 5.369288 5.895619 2.164700 6.751894 7.177738 5.078585 4.004033 7.545035 6.276281 6.189091 5.340675 1.091340 4.917120 5.887219 3.078591 2.504916 7.349475 8.032659 5.351656 3.389420 8.612618 7.159883 5.837322 1.771607 0.000000 4.792495 3.689940 3.282831 2.702633 8.999749 9.185519 8.472602 5.013978 4.481003 5.072492 6.306074 2.161498 6.397217 7.411648 5.417153 5.066476 7.451003 7.045714 6.656652 6.373717 1.091818 4.309321 6.588668 2.527338 3.078141 6.752563 8.394180 5.375263 4.739219 8.457863 7.480372 7.034659 1.775741 1.772488 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:1.5907,-1.3273,2.0461;1.7747,-.4954,.3031;.6137,-.9597,-.8002;3.0797,-.8379,-.5676;-5.5029,-.9864,.5812;-5.3589,.9086,-.4649;-4.8718,-.1235,-.0177;1.7199,1.3106,.2187;-.7315,-.7451,-.5757;2.1491,1.9648,-.9441;1.1682,2.0409,1.274;3.749,-2.1316,-.5286;2.0242,3.3468,-1.0427;1.0426,3.4246,1.1653;-1.3252,.4094,-1.0867;-1.4773,-1.6982,.1175;1.4681,4.0766,.0097;-3.424,-.3413,-.2134;-2.686,.6157,-.9056;-2.8388,-1.4958,.3009;2.9829,-3.1921,-1.2975;2.5803,1.394,-1.7573;.8432,1.5271,2.1708;4.7225,-1.9323,-.9763;3.892,-2.4157,.5171;2.3614,3.8551,-1.9388;.6133,3.9908,1.9836;-.7139,1.1302,-1.6137;-.9811,-2.5743,.5117;1.3697,5.1531,-.0719;-3.1784,1.4986,-1.2885;-3.4473,-2.2127,.8341;3.5661,-4.1173,-1.3157;2.0214,-3.4016,-.8257;2.8032,-2.8719,-2.3257; 0.3633123 0.1763380 0.1384947 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= 1.10D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 578 578 578 578 578 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.41065083497 -1637.41065083511 -0.000000000144 -1637.41065084 2 1.632757789138e+03 -7.779479640697e+03 2.546371420271e+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 3.6352 341.06 0.0132 0.000 84 85 0.70141 -1637.27705920 2 Singlet-A 3.7835 327.69 0.0000 0.000 78 85 0.69057 78 89 -0.11404 3 Singlet-A 3.8081 325.58 0.0068 0.000 83 85 0.70002 4 Singlet-A 4.3222 286.86 0.0011 0.000 77 85 0.68718 77 89 -0.10873 5 Singlet-A 4.3961 282.03 0.0987 0.000 79 85 -0.33011 80 85 -0.36450 81 85 -0.20924 82 85 0.41784 6 Singlet-A 4.4262 280.11 0.1150 0.000 79 85 0.26269 80 85 0.26017 81 85 0.19860 82 85 0.54899 7 Singlet-A 4.4946 275.85 0.0235 0.000 81 85 -0.14853 83 86 -0.33108 84 86 0.59532 8 Singlet-A 4.5123 274.77 0.0656 0.000 79 85 -0.19577 80 85 -0.21619 81 85 0.62227 84 86 0.11408 9 Singlet-A 4.6772 265.08 0.0296 0.000 79 85 0.14692 80 85 -0.15797 83 86 0.58328 84 86 0.31851 10 Singlet-A 4.6847 264.66 0.0161 0.000 79 85 0.48632 80 85 -0.45830 83 86 -0.19128 PT24888.400S 2024-09-17T20:15:53.000 -88.81928 -77.19525 -19.17974 -19.17250 -19.16383 -19.16372 -14.55907 -10.27245 -10.24950 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0.12085 0.12499 0.12594 0.12834 0.13191 0.13687 0.14047 0.14192 0.14682 0.14887 0.15023 0.15359 0.15840 0.16040 0.16435 0.16795 0.16926 0.17258 0.17441 0.18060 0.18442 0.18672 0.19029 0.19239 0.19411 0.19556 0.19712 0.19985 0.20453 0.20817 0.20978 0.21148 0.21476 0.21764 0.22049 0.22184 0.22569 0.22841 0.23253 0.23351 0.23551 0.23894 0.24228 0.24497 0.24587 0.25070 0.25423 0.25611 0.26314 0.26440 0.27045 0.27219 0.27633 0.27964 0.28352 0.28809 0.29087 0.29492 0.29527 0.30109 0.30478 0.30780 0.31082 0.31815 0.32216 0.32367 0.32757 0.33171 0.33634 0.33946 0.34595 0.35144 0.35811 0.36185 0.36774 0.37080 0.37590 0.37700 0.38699 0.39102 0.40252 0.40669 0.41153 0.41333 0.42488 0.43220 0.43609 0.44606 0.45528 0.46375 0.46714 0.47526 0.49079 0.50135 0.50657 0.51174 0.51762 0.52344 0.52613 0.53067 0.53983 0.54316 0.55222 0.55716 0.56418 0.56556 0.57123 0.57359 0.58706 0.58918 0.59859 0.60184 0.60900 0.61808 0.63033 0.63717 0.63941 0.64649 0.65524 0.66306 0.66598 0.67165 0.67511 0.67996 0.68595 0.68774 0.69464 0.69541 0.70252 0.70688 0.71327 0.71469 0.71822 0.72071 0.72422 0.73557 0.74365 0.76010 0.76309 0.76742 0.79089 0.79725 0.80269 0.80961 0.81495 0.82372 0.82535 0.82834 0.83764 0.84415 0.84998 0.85203 0.85883 0.86072 0.87499 0.88241 0.88665 0.89099 0.90241 0.90366 0.90976 0.91764 0.92978 0.93700 0.93879 0.95713 0.95919 0.97493 0.98567 0.99581 1.00173 1.01363 1.01795 1.02001 1.02434 1.03451 1.05046 1.05915 1.06153 1.07435 1.08143 1.08555 1.08937 1.09630 1.11715 1.12336 1.12633 1.13766 1.15010 1.17873 1.17903 1.19558 1.20488 1.20837 1.21201 1.22159 1.22427 1.24578 1.24872 1.28226 1.28397 1.30854 1.31216 1.32126 1.34707 1.37347 1.38526 1.39729 1.41266 1.44007 1.46775 1.47576 1.48690 1.49876 1.50323 1.50856 1.51583 1.53049 1.53744 1.54003 1.54925 1.55308 1.55672 1.56229 1.56902 1.57709 1.57846 1.59298 1.60740 1.61973 1.62707 1.63509 1.64186 1.64530 1.65592 1.67222 1.68486 1.69845 1.70908 1.71728 1.72144 1.72817 1.73873 1.75761 1.75904 1.76599 1.77236 1.79047 1.79375 1.80444 1.82364 1.83714 1.84743 1.85153 1.85711 1.87173 1.88376 1.88995 1.90289 1.90668 1.91386 1.92192 1.92460 1.92639 1.93545 1.94595 1.94885 1.96193 1.96979 1.97790 1.98501 1.99696 2.01340 2.02687 2.04326 2.04537 2.05188 2.06533 2.07045 2.07875 2.09730 2.10138 2.11226 2.13046 2.17974 2.20196 2.23389 2.26904 2.27283 2.27605 2.28173 2.30393 2.30989 2.31630 2.33191 2.38336 2.39860 2.40999 2.41846 2.42625 2.45947 2.47381 2.47821 2.48552 2.48808 2.51356 2.57142 2.58791 2.61137 2.61218 2.62518 2.63382 2.63657 2.64846 2.66183 2.67999 2.68897 2.70313 2.71113 2.72086 2.72957 2.73499 2.74239 2.74704 2.76154 2.76971 2.77344 2.77622 2.78037 2.78442 2.79437 2.80552 2.80824 2.81502 2.82688 2.83080 2.84253 2.84890 2.85920 2.86328 2.86513 2.87826 2.89547 2.90635 2.91045 2.92087 2.93541 2.94090 2.95592 2.99176 3.03030 3.05627 3.07255 3.09354 3.10280 3.11958 3.16220 3.18764 3.22184 3.25740 3.26848 3.28347 3.30362 3.32204 3.34780 3.37025 3.37424 3.37830 3.39386 3.44389 3.48325 3.49602 3.52395 3.53966 3.61026 3.61361 3.64175 3.68568 3.77857 3.78236 3.79761 3.80568 3.82099 3.82482 3.83196 3.95534 3.98408 3.99629 4.02120 4.13370 4.14110 4.14593 4.15067 4.18335 4.22697 4.53750 4.71685 4.81764 4.82311 4.99020 5.01548 5.06075 5.10217 5.10924 5.11894 5.17210 5.21229 5.48520 5.65140 5.75470 6.26271 7.24343 7.99327 13.98482 14.08436 14.11193 17.38264 17.40680 17.52538 23.57316 23.58755 23.83983 23.90154 23.92907 23.93470 23.94276 23.96578 24.02417 24.04331 24.07174 24.08760 24.16688 24.16873 35.40012 49.89431 49.90704 49.94646 50.00056 163.38402 189.19384 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 -0.121462 -0.393345 0.048571 0.097525 -0.005383 -0.006063 -0.248389 0.298140 0.584536 0.195633 -0.313616 -0.215017 -0.427031 -0.300069 0.074703 -0.952742 -0.130330 0.134696 -0.036604 -0.038393 -0.471343 0.157814 0.167370 0.167469 0.189723 0.134633 0.135870 0.154218 0.173291 0.136839 0.165240 0.167411 0.147581 0.173299 0.155225 -0.00000 5.5924 1.1941 -2.3850 6.1959 -167.5563 -120.4970 -138.3122 -0.9205 -5.9024 2.0649 -25.4345 21.6248 3.8096 -0.9205 -5.9024 2.0649 245.9659 20.6789 -14.0440 24.0125 -41.1779 -32.6841 -10.3307 14.3333 -7.7141 -0.2127 -7716.8782 -2808.9767 -966.3314 -154.1478 -31.2647 -9.6884 1.6078 -54.0425 6.4922 -1540.9793 -1217.2685 -651.4457 32.7977 -65.0037 4.2964 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum EPN CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.4106508 RMSD=4.369e-10 PG=C01 [X(C14H14N1O4P1S1)] 0 1.0669634924 1.9871893576 -1.8759912153 0 1.5511500754 1.0870252665 -0.22694863 0 0.3265614813 1.0294716973 0.903525435 0 2.6910412227 1.7467557839 0.6916337161 0 -5.4909811145 -0.8071833085 -0.5472148106 0 -4.7121903151 -2.6473162327 0.2974479862 0 -4.5993812392 -1.4723961163 -0.0333953994 0 2.09197798 -0.6357731846 -0.3320219682 0 -0.87897303 0.4103159584 0.6402614979 0 2.7368864275 -1.2291589811 0.7617278009 0 1.7864703609 -1.3940470938 -1.4648456504 0 2.8993118484 3.185135921 0.7964000456 0 3.0730757714 -2.5781568544 0.714063465 0 2.1228073458 -2.7459275807 -1.5026706895 0 -1.0510490105 -0.9210713604 1.0204165267 0 -1.9105562895 1.1323406221 0.0406262727 0 2.76335654 -3.3376158023 -0.4158975513 0 -3.2985099704 -0.8136893514 0.2028713797 0 -2.2731747852 -1.541940127 0.8010606425 0 -3.1346000341 0.5150974309 -0.1806079692 0 1.8455131304 3.8511892243 1.661601222 0 2.9753790279 -0.6352908785 1.6354831668 0 1.2917226331 -0.9257032108 -2.307366662 0 3.8940024628 3.2707486427 1.2335265826 0 2.9186047258 3.6062001041 -0.2120010407 0 3.5776140437 -3.0371854606 1.5565475481 0 1.8845622279 -3.3342726729 -2.3810533176 0 -0.2262141801 -1.4519257749 1.4772679986 0 -1.736979515 2.1582624962 -0.2536554663 0 3.0243384556 -4.3893813614 -0.448250245 0 -2.4411745769 -2.5717951087 1.0833674712 0 -3.9556508347 1.0439781485 -0.6440451321 0 2.0942679589 4.9093185878 1.783788635 0 0.8582339562 3.7814569485 1.2017747446 0 1.8029829362 3.3858736412 2.6483833744 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 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 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:1.067,1.9872,-1.876;1.5512,1.087,-.2269;.3266,1.0295,.9035;2.691,1.7468,.6916;-5.491,-.8072,-.5472;-4.7122,-2.6473,.2974;-4.5994,-1.4724,-.0334;2.092,-.6358,-.332;-.879,.4103,.6403;2.7369,-1.2292,.7617;1.7865,-1.394,-1.4648;2.8993,3.1851,.7964;3.0731,-2.5782,.7141;2.1228,-2.7459,-1.5027;-1.051,-.9211,1.0204;-1.9106,1.1323,.0406;2.7634,-3.3376,-.4159;-3.2985,-.8137,.2029;-2.2732,-1.5419,.8011;-3.1346,.5151,-.1806;1.8455,3.8512,1.6616;2.9754,-.6353,1.6355;1.2917,-.9257,-2.3074;3.894,3.2707,1.2335;2.9186,3.6062,-.212;3.5776,-3.0372,1.5565;1.8846,-3.3343,-2.3811;-.2262,-1.4519,1.4773;-1.737,2.1583,-.2537;3.0243,-4.3894,-.4482;-2.4412,-2.5718,1.0834;-3.9557,1.044,-.644;2.0943,4.9093,1.7838;.8582,3.7815,1.2018;1.803,3.3859,2.6484; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point EPN CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1962.9793952634 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 -0.0396148105 0.000000 1.940122 0.000000 3.031688 1.667603 0.000000 3.047644 1.605737 2.479951 0.000000 7.251262 7.299466 6.270706 8.660418 0.000000 7.720175 7.310932 6.266986 8.618068 2.169345 0.000000 6.889946 6.664618 5.603755 8.002429 1.225344 1.225814 0.000000 3.211608 1.808748 2.723291 2.661427 7.587948 7.123148 6.750067 0.000000 3.550314 2.667487 1.380571 3.812311 4.915590 4.915302 4.223725 3.296390 0.000000 4.482310 2.783552 3.306234 2.977093 8.342014 7.597070 7.383238 1.401536 3.972036 0.000000 3.481306 2.782712 3.689710 3.915775 7.358516 6.849011 6.544791 1.396998 3.846010 2.426542 0.000000 3.454599 2.695710 3.358185 1.457151 9.388340 9.602157 8.866316 4.065030 4.690356 4.417418 5.226908 0.000000 5.619186 4.078642 4.538086 4.341811 8.835737 7.796712 7.787682 2.414478 4.955311 1.391075 2.793763 5.766500 0.000000 4.863802 4.079925 4.823890 5.032103 7.914632 7.068758 6.997748 2.413321 4.854350 2.793775 1.393605 6.408291 2.417657 0.000000 4.618781 3.515652 2.390835 4.607455 4.709929 4.111759 3.742344 3.433526 1.395249 3.809238 3.801546 5.702322 4.455131 4.446283 0.000000 3.642775 3.472328 2.399974 4.687858 4.114213 4.711785 3.744317 4.391512 1.394649 5.262641 4.724096 5.283937 6.249632 5.804374 2.432127 0.000000 5.776086 4.591579 5.172069 5.204103 8.634490 7.541165 7.604950 2.785272 5.331888 2.415180 2.414965 6.635845 1.396251 1.393368 4.738394 6.483393 0.000000 5.587839 5.226535 4.126657 6.532189 2.317240 2.317245 1.477154 5.419882 2.746572 6.075438 5.382854 7.399721 6.631121 6.002758 2.393949 2.395782 6.595400 0.000000 5.547782 4.753285 3.658044 5.955748 3.565388 2.724753 2.472325 4.599954 2.404362 5.019969 4.651551 7.007131 5.446440 5.106997 1.388231 2.803842 5.483802 1.392656 0.000000 4.763876 4.720752 3.663272 6.017963 2.726785 3.566257 2.473335 5.353928 2.402636 6.197159 5.432406 6.670213 6.993132 6.326331 2.801111 1.388602 7.048734 1.392694 2.436623 0.000000 4.073720 3.360636 3.293020 2.466657 8.966797 9.332468 8.529375 4.916107 4.506170 5.235863 6.106608 1.517462 6.613715 7.321985 5.619222 4.912001 7.539055 7.095770 6.840319 6.270947 0.000000 4.780157 2.909201 3.213010 2.577954 8.744883 8.058369 7.801467 2.156728 4.115798 1.083054 3.406061 3.912225 2.152507 3.876813 4.083148 5.435113 3.399364 6.437848 5.391251 6.477146 4.626638 0.000000 2.953226 2.906289 3.881246 4.253720 7.008370 6.767273 6.338369 2.150920 3.896842 3.405866 1.083496 5.395990 3.877223 2.156723 4.069735 4.472494 3.400101 5.232980 4.769755 5.117748 6.235230 4.297104 0.000000 4.394175 3.520027 4.225974 2.015767 10.386457 10.486481 9.810203 4.578116 5.596011 4.670191 5.786469 1.089871 5.929035 6.842828 6.486163 6.299897 6.904306 8.335294 7.834735 7.680797 2.171743 4.032689 6.076182 0.000000 2.969619 2.866426 3.821337 2.079874 9.503234 9.879020 9.074368 4.323431 5.036033 4.935774 5.277672 1.092950 6.255216 6.530593 6.145990 5.431813 6.948543 7.639375 7.381342 6.796851 2.173000 4.626734 5.251233 1.775804 0.000000 6.582555 4.929151 5.247236 4.941678 9.572781 8.393937 8.475832 3.397144 5.708416 2.146514 3.877746 6.305173 1.083995 3.400016 5.117607 7.057123 2.154951 7.352378 6.085906 7.790394 7.103585 2.477502 4.961198 6.324119 6.906275 0.000000 5.407542 4.929422 5.679620 5.992384 8.009231 7.152861 7.142801 3.394621 5.548641 3.877503 2.147914 7.323156 3.400592 1.083728 5.100132 6.341773 2.152702 6.316189 5.533993 6.697134 8.244722 4.960539 2.481551 7.792903 7.344671 4.296439 0.000000 4.974351 3.536898 2.606161 4.399905 5.677323 4.790085 4.626782 3.051827 2.143506 3.056401 3.565148 5.633368 3.568780 4.009037 1.082068 3.402849 4.009668 3.386803 2.157639 3.882839 5.696408 3.307888 4.111508 6.272101 6.190974 4.121704 4.783853 0.000000 3.243969 3.458332 2.621343 4.546458 4.792971 5.678836 4.628557 4.740643 2.142564 5.702728 5.147872 4.863361 6.819588 6.364674 3.402361 1.081317 7.105211 3.388110 3.884769 2.158395 4.400962 5.794748 4.785563 5.929359 4.875728 7.649472 6.914429 4.279248 0.000000 6.821321 5.675411 6.202360 6.250008 9.238647 7.965220 8.173250 3.869416 6.281544 3.396127 3.396735 7.677115 2.152646 2.150698 5.549319 7.421698 1.084144 7.293007 6.142666 7.877694 8.587672 4.293895 4.295968 7.890645 7.999770 2.480678 2.479531 4.785641 8.098127 0.000000 6.469094 5.571584 4.545528 6.718852 3.882522 2.404347 2.667151 5.128448 3.395556 5.358959 5.074787 7.857824 5.526607 5.248604 2.159005 3.884519 5.470048 2.145049 1.080982 3.406960 7.743692 5.778748 5.304830 8.619300 8.280872 6.055271 5.594245 2.513029 4.965578 5.959975 0.000000 5.256804 5.522742 4.553299 6.815897 2.406951 3.883866 2.668224 6.284325 3.393658 7.206484 6.292030 7.324613 8.022925 7.214449 3.881825 2.158470 8.024679 2.144768 3.406762 1.081024 6.844702 7.487013 5.846470 8.372624 7.348948 8.845823 7.502957 4.963689 2.513272 8.847598 4.283854 0.000000 4.794599 4.352926 4.353488 3.398639 9.779978 10.278123 9.425146 5.935040 5.512607 6.256075 7.097942 2.143791 7.626576 8.330932 6.668523 5.774322 8.561438 8.020859 7.852328 7.106975 1.093822 5.616142 7.171409 2.495344 2.522068 8.086957 9.238327 6.778202 5.137893 9.607958 8.776553 7.578704 0.000000 3.568698 3.127514 2.818697 2.785576 8.026650 8.554330 7.675557 4.835967 3.833768 5.369288 5.895619 2.164700 6.751894 7.177738 5.078585 4.004033 7.545035 6.276281 6.189091 5.340675 1.091340 4.917120 5.887219 3.078591 2.504916 7.349475 8.032659 5.351656 3.389420 8.612618 7.159883 5.837322 1.771607 0.000000 4.792495 3.689940 3.282831 2.702633 8.999749 9.185519 8.472602 5.013978 4.481003 5.072492 6.306074 2.161498 6.397217 7.411648 5.417153 5.066476 7.451003 7.045714 6.656652 6.373717 1.091818 4.309321 6.588668 2.527338 3.078141 6.752563 8.394180 5.375263 4.739219 8.457863 7.480372 7.034659 1.775741 1.772488 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:1.5907,-1.3273,2.0461;1.7747,-.4954,.3031;.6137,-.9597,-.8002;3.0797,-.8379,-.5676;-5.5029,-.9864,.5812;-5.3589,.9086,-.4649;-4.8718,-.1235,-.0177;1.7199,1.3106,.2187;-.7315,-.7451,-.5757;2.1491,1.9648,-.9441;1.1682,2.0409,1.274;3.749,-2.1316,-.5286;2.0242,3.3468,-1.0427;1.0426,3.4246,1.1653;-1.3252,.4094,-1.0867;-1.4773,-1.6982,.1175;1.4681,4.0766,.0097;-3.424,-.3413,-.2134;-2.686,.6157,-.9056;-2.8388,-1.4958,.3009;2.9829,-3.1921,-1.2975;2.5803,1.394,-1.7573;.8432,1.5271,2.1708;4.7225,-1.9323,-.9763;3.892,-2.4157,.5171;2.3614,3.8551,-1.9388;.6133,3.9908,1.9836;-.7139,1.1302,-1.6137;-.9811,-2.5743,.5117;1.3697,5.1531,-.0719;-3.1784,1.4986,-1.2885;-3.4473,-2.2127,.8341;3.5661,-4.1173,-1.3157;2.0214,-3.4016,-.8257;2.8032,-2.8719,-2.3257; 0.3633123 0.1763380 0.1384947 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= 1.05D-06 NBF= 961 NBsUse= 959 1.00D-06 EigRej= 9.21D-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= 1068 1068 1068 1068 1068 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.41472862660 -1637.50471370149 -0.089985074888 -1637.50119477330 0.003518928187 -1637.50669088317 -0.005496109864 -1637.50678419022 -0.000093307053 -1637.50681734837 -0.000033158150 -1637.50681934792 -0.000001999548 -1637.50681970117 -0.000000353253 -1637.50681977620 -0.000000075026 -1637.50681979148 -0.000000015277 -1637.50681979212 -0.000000000643 -1637.50681979208 0.000000000041 -1637.50681979198 0.000000000093 -1637.50681979 13 1.632340503459e+03 -7.779822136250e+03 2.547035032546e+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. PT28593.900S 2024-09-17T21:46:13.000 -88.81602 -77.18284 -19.17871 -19.17149 -19.16228 -19.16219 -14.55624 -10.26934 -10.24720 -10.24444 -10.21210 -10.21140 -10.21052 -10.20601 -10.20511 -10.20399 -10.20362 -10.20332 -10.20119 -10.19964 -10.17789 -7.90340 -6.66277 -5.86670 -5.86088 -5.86045 -4.82594 -4.82467 -4.82228 -1.23524 -1.09637 -1.06210 -1.05954 -0.89970 -0.88653 -0.81688 -0.79746 -0.78669 -0.77685 -0.77320 -0.74036 -0.70648 -0.66823 -0.65188 -0.63440 -0.63203 -0.61697 -0.58775 -0.56945 -0.55656 -0.54312 -0.53927 -0.52883 -0.50752 -0.50006 -0.49598 -0.47902 -0.47825 -0.47476 -0.46021 -0.45744 -0.45103 -0.44837 -0.43277 -0.43109 -0.40515 -0.40324 -0.39840 -0.39446 -0.38365 -0.37460 -0.37288 -0.35123 -0.33845 -0.33146 -0.32385 -0.32098 -0.30389 -0.29319 -0.28987 -0.28462 -0.28099 -0.26033 -0.25452 -0.10109 -0.06282 -0.04384 -0.04047 -0.01675 -0.01422 -0.00168 0.00488 0.01020 0.01595 0.01667 0.01854 0.01912 0.03147 0.03593 0.03764 0.03953 0.04468 0.05057 0.05176 0.05554 0.05880 0.06222 0.06564 0.07050 0.07446 0.07729 0.08051 0.08303 0.08760 0.09237 0.09641 0.09842 0.09990 0.10527 0.10853 0.11165 0.11788 0.12008 0.12253 0.12412 0.12646 0.12967 0.13288 0.13860 0.14007 0.14351 0.14603 0.14780 0.15086 0.15506 0.15627 0.16074 0.16499 0.16638 0.16749 0.16994 0.17146 0.17726 0.18090 0.18317 0.18766 0.18897 0.19044 0.19158 0.19401 0.19737 0.20106 0.20217 0.20403 0.20691 0.20961 0.21188 0.21573 0.22075 0.22100 0.22544 0.22609 0.22718 0.23044 0.23424 0.23665 0.23855 0.24426 0.24593 0.24891 0.25521 0.25726 0.25989 0.26542 0.26657 0.27026 0.27450 0.27750 0.27860 0.28474 0.28780 0.29248 0.29578 0.30102 0.30265 0.30497 0.30550 0.30987 0.31182 0.31832 0.31936 0.32541 0.32795 0.33096 0.33629 0.33845 0.33961 0.34187 0.34576 0.35018 0.35314 0.35907 0.36328 0.36492 0.36589 0.36922 0.38025 0.38723 0.38857 0.39332 0.39759 0.40436 0.40850 0.41146 0.41330 0.41940 0.42603 0.42766 0.43149 0.43464 0.44541 0.44607 0.44870 0.45321 0.45765 0.45981 0.46351 0.46627 0.46716 0.47306 0.47597 0.47875 0.48354 0.48524 0.49315 0.49749 0.50526 0.50856 0.51112 0.51803 0.51809 0.52181 0.52517 0.52767 0.53522 0.53997 0.54553 0.54670 0.54800 0.55318 0.55796 0.56306 0.56491 0.56865 0.57409 0.57679 0.58078 0.58490 0.58539 0.59024 0.59497 0.59733 0.60052 0.60405 0.60986 0.61211 0.61478 0.61926 0.62347 0.62543 0.63012 0.63749 0.64090 0.64345 0.64750 0.65268 0.65686 0.66380 0.66778 0.67649 0.67751 0.68411 0.68606 0.69297 0.69692 0.70735 0.70834 0.71298 0.71338 0.72134 0.73088 0.73135 0.73611 0.73906 0.74172 0.74803 0.75687 0.76032 0.76304 0.77002 0.77453 0.78027 0.79070 0.80019 0.80356 0.80658 0.81000 0.81670 0.82356 0.82952 0.83627 0.84384 0.85197 0.85657 0.86143 0.86989 0.87724 0.88568 0.88939 0.89963 0.90250 0.90622 0.91522 0.91848 0.92956 0.93556 0.94005 0.95275 0.95960 0.96296 0.96722 0.97273 0.97831 0.98964 0.99128 0.99778 1.00636 1.00798 1.01254 1.02046 1.02205 1.03114 1.03490 1.03678 1.04139 1.05028 1.05385 1.05544 1.06468 1.07107 1.07207 1.07386 1.08010 1.08796 1.09799 1.10079 1.10359 1.11358 1.11640 1.12348 1.12695 1.13194 1.13569 1.14342 1.14593 1.15039 1.15084 1.15491 1.16105 1.16464 1.17506 1.17722 1.18252 1.19099 1.19320 1.19963 1.20404 1.20771 1.21215 1.21455 1.21759 1.22087 1.22738 1.23651 1.23904 1.24566 1.24694 1.25297 1.25587 1.26051 1.26469 1.27010 1.27590 1.27709 1.28078 1.28595 1.29137 1.29438 1.29914 1.30138 1.30481 1.30931 1.31779 1.31911 1.32077 1.32329 1.33239 1.33479 1.34186 1.34279 1.34796 1.35183 1.36532 1.36877 1.37495 1.37637 1.37901 1.38481 1.39127 1.39410 1.39550 1.40334 1.40655 1.41916 1.42217 1.42262 1.42798 1.43744 1.44435 1.44968 1.45307 1.45980 1.46426 1.47153 1.47666 1.48874 1.49450 1.50181 1.50816 1.51358 1.51974 1.52572 1.53204 1.53927 1.54542 1.55018 1.56258 1.56963 1.57351 1.58512 1.59147 1.59858 1.60809 1.61377 1.61784 1.62716 1.63825 1.64836 1.65438 1.66238 1.66885 1.67338 1.67762 1.68198 1.68719 1.70547 1.70890 1.72312 1.73053 1.73609 1.74592 1.75847 1.76727 1.79011 1.79396 1.79919 1.82482 1.83275 1.85366 1.85953 1.86294 1.87681 1.88170 1.88298 1.89383 1.89698 1.91259 1.92530 1.93057 1.93670 1.94098 1.94995 1.96470 1.96878 1.97969 1.98011 2.00002 2.00393 2.00478 2.01420 2.02399 2.03344 2.03599 2.04742 2.05945 2.06739 2.07196 2.09290 2.10488 2.10840 2.12033 2.12235 2.13433 2.14236 2.15941 2.16555 2.18703 2.19879 2.21187 2.22613 2.23378 2.26602 2.28312 2.29713 2.29746 2.31245 2.32285 2.32643 2.34237 2.34638 2.35210 2.36955 2.38052 2.39499 2.40147 2.41257 2.42218 2.44307 2.44780 2.46360 2.46779 2.47550 2.49120 2.50977 2.51972 2.52331 2.54289 2.55282 2.57705 2.58874 2.59811 2.63261 2.63921 2.65720 2.66021 2.67628 2.68910 2.70083 2.70388 2.71098 2.72449 2.75473 2.76083 2.76905 2.77697 2.78060 2.78611 2.79221 2.79304 2.79781 2.80891 2.82377 2.83003 2.84293 2.85284 2.86855 2.87402 2.87534 2.87669 2.88626 2.88932 2.89827 2.90730 2.91519 2.92047 2.92897 2.94197 2.95145 2.95660 2.96491 2.97035 2.98713 3.00671 3.02881 3.03569 3.03833 3.05093 3.05803 3.06525 3.07373 3.09030 3.10189 3.10999 3.12131 3.13391 3.14251 3.15267 3.16720 3.17866 3.18867 3.19477 3.20842 3.22265 3.23207 3.23718 3.24096 3.24207 3.25274 3.26028 3.26983 3.27475 3.27874 3.28582 3.29500 3.30572 3.31934 3.32612 3.33416 3.34246 3.34990 3.36775 3.37139 3.37490 3.38392 3.38795 3.38911 3.40024 3.40711 3.41838 3.42965 3.43295 3.43737 3.44270 3.45043 3.46558 3.48882 3.51006 3.53373 3.54080 3.54585 3.55193 3.55815 3.56366 3.57540 3.58485 3.59243 3.60932 3.61483 3.62368 3.63750 3.64019 3.64833 3.65135 3.65628 3.66232 3.66948 3.67215 3.67624 3.69567 3.70607 3.72003 3.72286 3.75635 3.76389 3.77604 3.78464 3.79445 3.80377 3.81317 3.81838 3.82994 3.84094 3.85205 3.86078 3.86796 3.91608 3.93696 3.94176 3.94476 3.96388 3.99049 4.00800 4.04898 4.06490 4.08066 4.09054 4.11864 4.13385 4.14475 4.15592 4.16896 4.16921 4.20162 4.20230 4.21173 4.22774 4.23336 4.24212 4.24950 4.26381 4.27505 4.28384 4.29128 4.30067 4.30354 4.30775 4.31613 4.31792 4.32437 4.33698 4.34592 4.35030 4.36999 4.37564 4.38041 4.39581 4.40308 4.41150 4.41988 4.44033 4.44879 4.45593 4.46453 4.46742 4.48085 4.50452 4.51536 4.51774 4.53147 4.54027 4.54580 4.55393 4.56368 4.57526 4.58871 4.59624 4.60811 4.61697 4.61907 4.65605 4.68447 4.69436 4.69578 4.72907 4.74022 4.74960 4.76237 4.78476 4.79971 4.81445 4.82402 4.83991 4.84701 4.85838 4.86742 4.87321 4.90765 4.95462 4.97962 5.00861 5.02526 5.03576 5.04425 5.04634 5.08726 5.09695 5.13901 5.14709 5.15526 5.16895 5.19770 5.20366 5.21071 5.25408 5.30713 5.31771 5.34810 5.36301 5.39610 5.40563 5.40683 5.44456 5.47217 5.48040 5.48554 5.51062 5.53639 5.55386 5.56482 5.58180 5.62843 5.63582 5.65363 5.68299 5.70849 5.72486 5.72724 5.75222 5.80948 5.81947 5.83778 5.86590 5.88578 5.89401 5.91676 5.93485 5.93958 5.95749 5.96363 5.97971 5.99963 6.15293 6.20195 6.26540 6.28422 6.34921 6.36209 6.36490 6.46302 6.61179 6.63429 6.74479 6.91662 7.07297 7.07443 7.08217 7.11241 7.11933 7.13314 7.13998 7.16058 7.17622 7.18858 7.19500 7.19960 7.20686 7.23913 7.27527 7.28441 7.29404 7.32067 7.32344 7.33921 7.34648 7.35888 7.37785 7.38850 7.40619 7.42610 7.43549 7.44250 7.45527 7.46785 7.47344 7.48853 7.54395 7.55744 7.60290 7.61971 7.62658 7.63700 7.65221 7.69480 7.77928 7.83212 7.84374 7.85366 7.87312 7.88387 7.91273 7.92046 7.92401 7.93385 7.93705 7.95781 7.96070 8.00496 8.03365 8.04513 8.11945 8.15532 8.20249 8.22777 8.24556 8.25083 8.25309 8.28459 8.31575 8.37194 8.40940 8.42231 8.46945 8.48167 8.52672 8.63995 9.35839 9.36443 10.30636 10.38491 10.73419 11.21039 11.25524 14.29775 14.29919 14.35157 14.35976 14.36290 14.37241 14.42639 14.43983 14.44548 14.45807 14.51748 14.55066 14.59337 14.60279 14.63277 14.67259 14.67687 14.82167 14.88688 14.91635 14.97568 15.04525 15.42967 17.53169 17.56292 17.85440 23.88982 24.00349 24.22787 24.47312 24.91360 24.92790 24.94069 24.98176 25.33723 25.35717 25.37587 25.41966 25.77108 25.79111 36.15014 50.17824 50.23681 50.34966 50.52091 164.22599 189.39938 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 -0.737558 0.717515 -0.616362 -0.449336 -0.391426 -0.394871 -0.104935 0.184920 0.578338 0.295134 -0.194623 0.050390 -0.359582 -0.219767 -0.095843 0.350305 -0.289685 0.363709 -0.194344 -0.298666 -0.430927 0.152782 0.164218 0.152669 0.187128 0.138801 0.139081 0.162698 0.162471 0.137677 0.172033 0.174166 0.152834 0.186734 0.154321 -0.00000 5.5183 1.1284 -2.4458 6.1406 -165.5821 -120.4022 -137.6456 -0.8747 -5.9956 2.1677 -24.3722 20.8078 3.5644 -0.8747 -5.9956 2.1677 236.8675 18.6868 -13.8983 22.3185 -39.5580 -31.8706 -10.2325 13.1089 -7.4036 0.5189 -7619.8273 -2817.8949 -965.2863 -149.0156 -33.9926 -11.2356 2.2509 -52.7705 6.8012 -1534.3355 -1211.3913 -651.8803 29.5758 -62.3026 3.4192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 ALCAMI 2024-09-17T00:00:00.000 0 Single Point EPN CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.5068198 RMSD=5.387e-09 Dipole=2.2173679,0.1953611,0.9389281 Quadrupole=-14.7565891,11.519198,3.237391,-10.1724799,3.036945,4.1310157 PG=C01 [X(C14H14N1O4P1S1)] 0 1.0669634924 1.9871893576 -1.8759912153 0 1.5511500754 1.0870252665 -0.22694863 0 0.3265614813 1.0294716973 0.903525435 0 2.6910412227 1.7467557839 0.6916337161 0 -5.4909811145 -0.8071833085 -0.5472148106 0 -4.7121903151 -2.6473162327 0.2974479862 0 -4.5993812392 -1.4723961163 -0.0333953994 0 2.09197798 -0.6357731846 -0.3320219682 0 -0.87897303 0.4103159584 0.6402614979 0 2.7368864275 -1.2291589811 0.7617278009 0 1.7864703609 -1.3940470938 -1.4648456504 0 2.8993118484 3.185135921 0.7964000456 0 3.0730757714 -2.5781568544 0.714063465 0 2.1228073458 -2.7459275807 -1.5026706895 0 -1.0510490105 -0.9210713604 1.0204165267 0 -1.9105562895 1.1323406221 0.0406262727 0 2.76335654 -3.3376158023 -0.4158975513 0 -3.2985099704 -0.8136893514 0.2028713797 0 -2.2731747852 -1.541940127 0.8010606425 0 -3.1346000341 0.5150974309 -0.1806079692 0 1.8455131304 3.8511892243 1.661601222 0 2.9753790279 -0.6352908785 1.6354831668 0 1.2917226331 -0.9257032108 -2.307366662 0 3.8940024628 3.2707486427 1.2335265826 0 2.9186047258 3.6062001041 -0.2120010407 0 3.5776140437 -3.0371854606 1.5565475481 0 1.8845622279 -3.3342726729 -2.3810533176 0 -0.2262141801 -1.4519257749 1.4772679986 0 -1.736979515 2.1582624962 -0.2536554663 0 3.0243384556 -4.3893813614 -0.448250245 0 -2.4411745769 -2.5717951087 1.0833674712 0 -3.9556508347 1.0439781485 -0.6440451321 0 2.0942679589 4.9093185878 1.783788635 0 0.8582339562 3.7814569485 1.2017747446 0 1.8029829362 3.3858736412 2.6483833744