Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization isocarbophos CONF62 gas EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 76 76 508 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C11H16NO4PS)] C1[X(C11H16NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 273.1607609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7519,.6227,.671;-2.2885,-.4256,.0022;2.9124,-.1771,-.6272;-1.081,.3595,-.7709;-2.5869,-1.3858,-1.2422;1.0917,-1.3613,-.117;-1.5962,-1.3611,1.1698;3.6822,-1.366,-.8934;1.0517,1.0264,.069;-.3032,1.2893,-.1521;1.6526,-.3003,-.2334;4.7991,-.9407,-1.8251;4.2013,-1.957,.4048;1.8513,2.0396,.5992;-.8387,2.5312,.1631;1.3146,3.2673,.9381;-.0328,3.5104,.716;-3.6574,-2.3129,-1.1389;3.0406,-2.0942,-1.3959;4.4073,-.5096,-2.7459;5.4532,-.2063,-1.3533;5.4055,-1.8057,-2.0926;4.8153,-2.8325,.1916;3.3909,-2.277,1.0579;4.822,-1.2385,.9426;2.9041,1.8561,.761;-1.8843,2.7192,-.0359;1.9471,4.035,1.3621;-.4616,4.4718,.9651;-1.7923,-1.116,2.125;-.6686,-1.7268,.9964;-3.4846,-3.0315,-.3349;-3.7053,-2.8454,-2.086;-4.6066,-1.8032,-.9628; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489451/Gau-3134994.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489451/" 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 isocarbophos CONF62 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 32 31 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.9203 1.6346 1.5998 1.6486 1.4411 1.3256 1.361 1.4199 1.2058 1.0055 1.0121 1.5153 1.5179 1.0929 1.3978 1.4875 1.3954 1.3886 1.0896 1.0908 1.0897 1.0904 1.089 1.0912 1.3821 1.0808 1.3835 1.0808 1.3871 1.0812 1.0817 1.0921 1.0876 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 117.7382 117.1556 112.5246 93.3388 107.2967 106.7744 119.0679 122.3622 118.4193 116.9146 117.9464 115.4379 106.0094 110.2368 108.7285 112.5193 109.6883 109.5477 121.8171 118.6184 119.5621 119.8269 119.5889 120.4042 123.5408 111.1894 125.2553 111.445 111.4082 109.7807 108.3419 107.8603 107.8695 109.756 111.8919 111.0803 107.4777 107.7434 108.738 121.0426 119.4584 119.4926 119.9399 119.1297 120.9289 119.5813 119.9804 120.434 120.3821 119.3524 120.263 111.338 106.8264 111.2489 109.0203 109.0336 109.3149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 62.5267 -174.2966 -65.5759 -53.9359 -177.5714 73.2419 -17.4017 -161.9507 113.6606 -30.8884 -147.2732 68.1777 157.3147 -80.6502 39.451 -2.0919 176.59 112.8553 -71.9993 -62.3355 178.7386 59.5058 -58.8181 62.3233 -178.2533 -179.3835 -58.2421 61.1813 58.4044 179.5458 -61.0308 -177.7439 63.0313 -58.6998 -59.6413 -178.8662 59.4028 62.6503 -56.5746 -178.3057 -6.0511 178.8436 174.5127 -0.5926 147.2244 -34.121 -33.3446 145.31 1.8857 -179.0359 -177.5635 1.5149 -175.9731 3.5889 -0.8562 178.7058 -1.7109 179.0447 179.211 -0.0334 1.0517 -179.5196 -178.5022 0.9265 0.221 -179.2025 179.4619 0.0385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 526 A 508 A 804 526 1686.6298594439 34 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= 508 RedAO= T EigKep= 1.38D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 7.97D-07 NBFU= 507 Berny optimization. local minimum Step number 13 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.00523 0.00556 0.00650 0.01147 0.01641 0.01801 0.02172 0.02251 0.02270 0.02275 0.02286 0.02297 0.02302 0.02498 0.02633 0.02691 0.03187 0.03399 0.04089 0.05203 0.05694 0.05716 0.05815 0.05820 0.06904 0.07794 0.08922 0.10237 0.10424 0.10729 0.12083 0.14218 0.15510 0.15826 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16022 0.16040 0.16054 0.16395 0.16909 0.19261 0.20016 0.21948 0.22060 0.22584 0.23252 0.24380 0.24666 0.25085 0.25394 0.28243 0.29469 0.30528 0.31002 0.34377 0.34497 0.34607 0.34676 0.34684 0.34724 0.34782 0.34859 0.34882 0.35001 0.35131 0.35796 0.35856 0.35885 0.36038 0.37422 0.40386 0.41455 0.42470 0.43422 0.43788 0.44587 0.45567 0.46698 0.47333 0.47803 0.48192 0.49266 0.51210 0.54943 0.57956 0.89122 1.04909 -2.08058652e-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 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 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 3.67219 3.10979 3.04192 3.13841 2.77034 2.53337 2.60595 2.72095 2.29671 1.90749 1.92718 2.86949 2.87690 2.06345 2.65194 2.81942 2.64795 2.63294 2.06282 2.06561 2.06522 2.06569 2.06130 2.06630 2.62557 2.04547 2.62901 2.04384 2.63573 2.04734 2.04829 2.06579 2.05677 2.06476 2.05480 2.05074 1.98218 1.63049 1.85884 1.84563 2.05887 2.15791 2.08253 2.01925 2.00716 2.00527 1.84155 1.90597 1.87157 1.98533 1.93367 1.92064 2.12418 2.07227 2.08662 2.08240 2.09180 2.10445 2.15155 1.94352 2.18775 1.93254 1.93100 1.91649 1.89463 1.89498 1.89330 1.91691 1.93275 1.92611 1.89003 1.89168 1.90550 2.10910 2.07110 2.10296 2.09044 2.07149 2.12124 2.08838 2.09395 2.10082 2.10109 2.08393 2.09805 1.92730 1.84637 1.92788 1.91959 1.92010 1.92148 1.12807 -2.99716 -1.12035 -0.95053 -3.11166 1.28287 -0.34192 -2.74548 1.94804 -0.45552 -2.61560 1.26402 2.72812 -1.41466 0.66600 -0.03032 3.08349 1.95388 -1.28927 -1.05905 -3.13541 1.06886 -1.02277 1.07865 -3.11518 -3.11151 -1.01009 1.07926 0.99725 3.09868 -1.09515 -3.12638 1.07015 -1.04183 -1.07455 3.12198 1.01000 1.10685 -0.97981 -3.09178 -0.12834 3.11557 3.02987 -0.00941 2.48790 -0.68217 -0.67044 2.44268 0.03310 -3.11540 -3.09225 0.04244 -3.05847 0.08014 -0.01974 3.11887 -0.02736 3.12424 3.12126 -0.01032 0.02583 -3.13176 -3.11269 0.01290 -0.00246 -3.12793 3.12908 0.00362 0.00000 -0.00004 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0.00002 0.00005 0.00004 0.00002 0.00003 -0.00003 -0.00002 0.00002 -0.00013 -0.00002 -0.00002 0.00008 0.00006 -0.00002 0.00011 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00007 0.00002 0.00004 0.00002 0.00003 0.00011 -0.00010 0.00003 0.00007 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 -0.00004 -0.00003 0.00003 0.00005 0.00004 0.00012 0.00014 0.00018 0.00010 0.00009 0.00004 -0.00004 -0.00020 -0.00006 -0.00023 -0.00002 -0.00019 -0.00007 -0.00008 -0.00004 -0.00002 -0.00001 -0.00007 -0.00016 -0.00012 -0.00011 -0.00011 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00006 -0.00004 -0.00005 -0.00008 -0.00006 -0.00008 -0.00010 -0.00008 -0.00010 -0.00011 -0.00009 -0.00011 -0.00011 -0.00002 -0.00008 0.00000 0.00017 0.00018 0.00015 0.00016 0.00003 -0.00001 0.00005 0.00002 0.00006 0.00005 -0.00002 -0.00004 -0.00004 -0.00000 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00004 0.00002 0.00001 -0.00002 -0.00003 3.67221 3.10966 3.04189 3.13839 2.77043 2.53344 2.60593 2.72106 2.29667 1.90748 1.92716 2.86945 2.87686 2.06344 2.65195 2.81940 2.64797 2.63296 2.06282 2.06561 2.06523 2.06570 2.06130 2.06631 2.62555 2.04547 2.62899 2.04383 2.63574 2.04734 2.04829 2.06578 2.05676 2.06474 2.05479 2.05075 1.98212 1.63051 1.85888 1.84565 2.05890 2.15803 2.08243 2.01927 2.00723 2.00529 1.84153 1.90598 1.87159 1.98533 1.93365 1.92066 2.12420 2.07226 2.08660 2.08242 2.09178 2.10445 2.15160 1.94346 2.18776 1.93255 1.93103 1.91650 1.89463 1.89496 1.89328 1.91694 1.93278 1.92614 1.88999 1.89166 1.90548 2.10911 2.07109 2.10296 2.09045 2.07149 2.12124 2.08838 2.09396 2.10081 2.10109 2.08395 2.09804 1.92727 1.84633 1.92784 1.91961 1.92015 1.92151 1.12819 -2.99702 -1.12017 -0.95043 -3.11157 1.28290 -0.34196 -2.74568 1.94798 -0.45574 -2.61562 1.26384 2.72805 -1.41473 0.66595 -0.03034 3.08348 1.95381 -1.28943 -1.05917 -3.13551 1.06875 -1.02282 1.07862 -3.11522 -3.11156 -1.01012 1.07923 0.99720 3.09864 -1.09520 -3.12646 1.07009 -1.04190 -1.07465 3.12190 1.00991 1.10674 -0.97990 -3.09189 -0.12844 3.11555 3.02978 -0.00941 2.48807 -0.68199 -0.67029 2.44284 0.03313 -3.11541 -3.09220 0.04246 -3.05840 0.08019 -0.01976 3.11883 -0.02740 3.12424 3.12126 -0.01029 0.02584 -3.13174 -3.11266 0.01294 -0.00244 -3.12792 3.12906 0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.000443 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.452110e-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 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.9432 1.6456 1.6097 1.6608 1.466 1.3406 1.379 1.4399 1.2154 1.0094 1.0198 1.5185 1.5224 1.0919 1.4033 1.492 1.4012 1.3933 1.0916 1.0931 1.0929 1.0931 1.0908 1.0934 1.3894 1.0824 1.3912 1.0816 1.3948 1.0834 1.0839 1.0932 1.0884 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 117.7311 117.4988 113.5708 93.4203 106.5038 105.7469 117.9647 123.6392 119.3204 115.6942 115.0015 114.8934 105.5131 109.204 107.2333 113.7512 110.7911 110.0446 121.7065 118.7324 119.5543 119.313 119.8512 120.5761 123.2746 111.3553 125.349 110.7264 110.6383 109.807 108.5545 108.5745 108.4783 109.8311 110.7385 110.3581 108.2906 108.3855 109.177 120.8426 118.6653 120.4909 119.7735 118.6879 121.5383 119.6551 119.9743 120.3681 120.3834 119.4006 120.2096 110.4262 105.7893 110.4592 109.9842 110.0138 110.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 64.6339 -171.7245 -64.1911 -54.4615 -178.2851 73.5028 -19.5907 -157.3045 111.6147 -26.0992 -149.863 72.4231 156.3097 -81.0538 38.1587 -1.7373 176.6709 111.9492 -73.8697 -60.6789 -179.6455 61.2413 -58.6005 61.8023 -178.4865 -178.2767 -57.8739 61.8372 57.1384 177.5412 -62.7477 -179.1283 61.3149 -59.6923 -61.567 178.8762 57.869 63.418 -56.1388 -177.146 -7.3531 178.5089 173.5987 -0.5393 142.5463 -39.0853 -38.4131 139.9552 1.8965 -178.4993 -177.1727 2.4316 -175.2374 4.5914 -1.1308 178.6979 -1.5677 179.0059 178.8353 -0.5912 1.4798 -179.4369 -178.3439 0.7394 -0.1411 -179.2169 179.2831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0364519590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7519,.6227,.671;-2.2885,-.4256,.0022;2.9124,-.1771,-.6272;-1.081,.3595,-.7709;-2.5869,-1.3858,-1.2422;1.0917,-1.3613,-.117;-1.5962,-1.3611,1.1698;3.6822,-1.366,-.8934;1.0517,1.0264,.069;-.3032,1.2893,-.1521;1.6526,-.3003,-.2334;4.7991,-.9407,-1.8251;4.2013,-1.957,.4048;1.8513,2.0396,.5992;-.8387,2.5312,.1631;1.3146,3.2673,.9381;-.0328,3.5104,.716;-3.6574,-2.3129,-1.1389;3.0406,-2.0942,-1.3959;4.4073,-.5096,-2.7459;5.4532,-.2063,-1.3533;5.4055,-1.8057,-2.0926;4.8153,-2.8325,.1916;3.3909,-2.277,1.0579;4.822,-1.2385,.9426;2.9041,1.8561,.761;-1.8843,2.7192,-.0359;1.9471,4.035,1.3621;-.4616,4.4718,.9651;-1.7923,-1.116,2.125;-.6686,-1.7268,.9964;-3.4846,-3.0315,-.3349;-3.7053,-2.8454,-2.086;-4.6066,-1.8032,-.9628; 0.000000 1.920335 0.000000 6.836486 5.244735 0.000000 3.046605 1.634646 4.031890 0.000000 3.008580 1.599839 5.664081 2.352906 0.000000 5.293149 3.509366 2.231015 2.847755 3.846965 0.000000 2.971698 1.648571 4.995852 2.644296 2.607610 2.980059 0.000000 7.852836 6.110257 1.441103 5.067582 6.278813 2.704304 5.667282 0.000000 4.857970 3.642768 2.322754 2.387191 4.558247 2.395220 3.731401 3.683580 0.000000 3.607665 2.627947 3.565988 1.361007 3.682383 2.995456 3.231730 4.845952 1.397811 0.000000 5.556859 3.950174 1.325593 2.863078 4.491098 1.205786 3.694516 2.385417 1.487474 2.521668 0.000000 9.043962 7.337420 2.361698 6.113709 7.422299 4.103514 7.074281 1.515350 4.636778 5.814219 3.583785 0.000000 8.365329 6.680196 2.427772 5.886560 7.008478 3.208834 5.878074 1.517899 4.351219 5.580265 3.106066 2.522339 0.000000 5.780011 4.855070 2.746574 3.646691 5.901029 3.557499 4.876045 4.144596 1.395378 2.401959 2.491528 4.842397 4.640355 0.000000 3.519492 3.297001 4.693622 2.376354 4.513758 4.353855 4.091073 6.061522 2.418037 1.388635 3.792240 6.913140 6.753036 2.769107 0.000000 5.721435 5.243663 4.106930 4.137015 6.451926 4.752529 5.472551 5.516038 2.417888 2.778208 3.770181 6.122425 5.992527 1.382074 2.404021 0.000000 4.708794 4.592398 4.906759 3.638376 5.859307 5.068724 5.136355 6.338007 2.786632 2.400030 4.273595 7.043931 6.922220 2.393088 1.383519 1.387086 0.000000 3.449954 2.595724 6.927196 3.730303 1.419892 4.950179 3.237947 7.404494 5.897938 5.019990 5.750419 8.594517 8.016812 7.232650 5.753718 7.757168 7.105607 0.000000 7.602084 5.756605 2.069452 4.837298 5.674032 2.443595 5.349828 1.092907 3.979914 4.916951 2.548738 2.146310 2.146762 4.741644 6.234876 6.096908 6.731862 6.706545 0.000000 8.917909 7.238259 2.614215 5.897244 7.207491 4.316194 7.218002 2.165840 4.641391 5.670302 3.734206 1.089606 3.473305 4.921458 6.725236 6.115630 6.918045 8.418674 2.490193 0.000000 9.461441 7.862547 2.642701 6.584510 8.126956 4.678147 7.575884 2.166303 4.787039 6.067645 3.963246 1.090817 2.778985 4.672277 7.027213 5.868947 6.942098 9.353470 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.884,.461,.2967;-2.2589,-.5808,.0737;2.9389,-.1655,-.3059;-1.0317,.0907,-.7929;-2.336,-1.8864,-.8648;1.1602,-1.2101,.5925;-1.5977,-1.095,1.5077;3.7574,-1.3732,-.1618;.9991,1.1135,-.0209;-.348,1.2217,-.3989;1.6693,-.2118,.1222;4.8508,-1.25,-1.2082;4.2811,-1.4558,1.2653;1.72,2.285,.2463;-.959,2.4702,-.4954;1.1067,3.5298,.1783;-.2351,3.6188,-.192;-3.3287,-2.8931,-.5922;3.1124,-2.2283,-.3739;4.4208,-1.164,-2.2079;5.4684,-.3684,-1.0182;5.4918,-2.1347,-1.18;4.906,-2.3453,1.3801;3.4564,-1.5229,1.9761;4.8867,-.5762,1.4998;2.7655,2.2017,.5138;-1.9926,2.5195,-.8101;1.6733,4.4254,.4033;-.719,4.5863,-.2603;-1.8906,-.5894,2.3309;-.6022,-1.3133,1.4696;-3.1835,-3.3112,.4073;-3.1806,-3.6662,-1.3439;-4.3332,-2.4723,-.6793; 0.5049362 0.2297968 0.1729090 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. 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= 508 RedAO= T EigKep= 1.38D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.61D-07 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. 1 1.73592789e+00 -1.64373077e-01 5.21880535e-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 16 15 8 8 8 8 7 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 1 1 -0.010816379 0.007086937 0.004792368 0.003200028 -0.000044989 -0.001574557 0.009646648 0.008626764 -0.003269633 -0.003616354 -0.006642710 -0.006190342 0.005143338 0.000141517 -0.003813149 -0.007541796 -0.014590185 0.002292546 0.001328670 -0.004895913 0.002032755 0.005661006 -0.008460247 -0.003405520 0.002006356 -0.001547539 -0.000728139 0.004076254 0.006134278 0.003388615 -0.006435786 0.008152524 0.002489074 0.002413932 0.000719841 -0.002924138 0.000600457 -0.002363538 0.004121919 0.005344828 0.000394819 0.002213297 -0.004541571 0.002565117 -0.001529479 0.002817618 0.003711549 0.001623221 -0.002325708 0.004759656 0.001704372 -0.009352691 -0.009342215 -0.001249002 -0.002186428 0.001237187 0.000763167 -0.001667191 0.000978586 -0.000706136 0.000034263 0.001437568 0.001571104 0.001023127 -0.002087168 -0.000265059 0.001073380 -0.001506103 -0.000998267 -0.002320240 0.000690297 -0.000007700 0.000543988 0.002104819 0.000020660 0.000854033 -0.001727836 -0.000806759 -0.000046154 -0.000637223 -0.000464634 0.000944481 0.001133858 0.000728899 -0.000616396 0.001539684 0.000326272 -0.000847956 0.000828146 0.002198555 0.003884417 0.000214524 -0.002200807 0.001439656 -0.000327474 0.001419162 0.000870796 0.000200949 -0.001445971 -0.000592623 0.001514518 -0.000106693 0.014590185 0.003885302 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1524.39995755259 -1524.39996245340 -0.000004900808 -1524.39996226310 0.000000190302 -1524.39996257924 -0.000000316139 -1524.39996258425 -0.000000005015 -1524.39996258544 -0.000000001191 -1524.39996258552 -0.000000000075 -1524.39996258580 -0.000000000288 -1524.39996258569 0.000000000114 -1524.39996258548 0.000000000213 -1524.39996258556 -0.000000000078 -1524.39996259 11 1.520196358607e+03 -6.945988171313e+03 2.224744772870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 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) PT25102.500S 2024-09-24T19:42:14.000 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 S P O O O O N 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 H H -0.269699 0.179304 0.118584 -0.103311 -0.093522 -0.271830 -0.637056 -0.187586 1.091759 -0.620013 -0.632787 -0.500321 -0.259830 0.018755 0.073358 -0.343966 -0.081450 -0.262988 0.178315 0.154406 0.150814 0.145569 0.144467 0.163007 0.147396 0.139608 0.169304 0.128068 0.134821 0.295566 0.327999 0.165765 0.161007 0.176489 -0.00000 -88.79960 -77.19098 -19.18118 -19.16688 -19.15276 -19.12975 -14.31881 -10.32476 -10.26311 -10.24858 -10.22697 -10.20950 -10.19991 -10.19738 -10.19201 -10.19021 -10.17770 -10.17746 -7.88767 -6.67232 -5.85214 -5.84448 -5.84393 -4.83516 -4.83400 -4.83210 -1.12562 -1.09432 -1.04969 -1.03821 -0.89941 -0.87960 -0.81941 -0.78213 -0.77252 -0.73626 -0.71211 -0.70313 -0.67766 -0.64228 -0.62965 -0.58903 -0.57401 -0.55338 -0.53682 -0.52811 -0.51229 -0.50512 -0.49403 -0.48768 -0.47550 -0.46711 -0.46192 -0.45502 -0.45221 -0.44224 -0.42830 -0.41639 -0.41135 -0.40728 -0.39669 -0.38481 -0.38260 -0.37549 -0.37264 -0.35441 -0.35288 -0.34213 -0.32292 -0.31582 -0.30407 -0.29929 -0.27771 -0.26331 -0.24127 -0.23874 -0.06116 -0.03020 -0.00727 0.00446 0.00599 0.01352 0.01788 0.01931 0.02383 0.02861 0.03463 0.03552 0.04139 0.04404 0.04874 0.05137 0.05426 0.05659 0.06099 0.06619 0.06830 0.07246 0.07697 0.07792 0.08429 0.08700 0.09115 0.09583 0.10001 0.10143 0.10587 0.10846 0.11147 0.11761 0.12168 0.12243 0.12496 0.12626 0.13593 0.13852 0.14375 0.14554 0.14938 0.15106 0.15430 0.16158 0.16444 0.16880 0.17175 0.17285 0.18107 0.18292 0.18628 0.18786 0.19422 0.19500 0.19697 0.20166 0.20542 0.20591 0.21320 0.21721 0.21896 0.22309 0.22887 0.23015 0.23163 0.23955 0.24119 0.24606 0.25190 0.25286 0.25454 0.26271 0.26383 0.26782 0.27145 0.27241 0.27717 0.28124 0.28544 0.28652 0.29538 0.29887 0.30135 0.30577 0.31433 0.31977 0.32917 0.33105 0.33573 0.33937 0.33992 0.34378 0.34739 0.35795 0.36020 0.36835 0.37504 0.38233 0.38546 0.39297 0.39348 0.40097 0.40830 0.41496 0.42111 0.42823 0.43164 0.44319 0.44669 0.45631 0.46232 0.48008 0.48468 0.48805 0.49470 0.50102 0.51062 0.51665 0.52456 0.53380 0.54768 0.54987 0.55169 0.55525 0.56022 0.56681 0.58093 0.58629 0.59504 0.60041 0.60468 0.61830 0.62892 0.63667 0.64002 0.64745 0.65123 0.65592 0.66410 0.67055 0.67408 0.67769 0.68297 0.68715 0.69723 0.70360 0.70964 0.71389 0.71844 0.72947 0.73269 0.74197 0.75123 0.76601 0.77483 0.78787 0.79092 0.80187 0.80325 0.81285 0.82678 0.83363 0.83911 0.84658 0.85149 0.86038 0.86323 0.87464 0.87631 0.88592 0.90524 0.91374 0.92207 0.92909 0.93603 0.94577 0.95387 0.96291 0.97559 0.98680 1.00034 1.01165 1.01956 1.03151 1.03284 1.04453 1.04886 1.06361 1.06979 1.09870 1.10905 1.12203 1.12721 1.13718 1.14871 1.16514 1.17759 1.19155 1.20700 1.21838 1.23375 1.25173 1.26181 1.27716 1.29636 1.30227 1.30925 1.32347 1.33884 1.34506 1.37089 1.39465 1.40738 1.41334 1.43964 1.44344 1.44646 1.45137 1.46437 1.47269 1.48132 1.49612 1.50950 1.51450 1.52671 1.53776 1.54849 1.55172 1.55526 1.56231 1.56649 1.57343 1.57491 1.58177 1.58683 1.59651 1.62216 1.63478 1.64132 1.65197 1.65631 1.67114 1.67637 1.67925 1.69688 1.70321 1.70895 1.71982 1.73132 1.74404 1.75372 1.76337 1.77314 1.77999 1.78580 1.80802 1.81273 1.81673 1.82681 1.84592 1.86737 1.88518 1.89050 1.90344 1.91341 1.92120 1.93314 1.93823 1.94530 1.95381 1.97164 1.98063 1.99238 2.00402 2.00665 2.01147 2.02327 2.03666 2.05288 2.06337 2.07892 2.09962 2.11100 2.12758 2.13084 2.15338 2.18702 2.22361 2.25003 2.26041 2.27621 2.30914 2.32839 2.35249 2.37302 2.38532 2.40148 2.43208 2.45464 2.45943 2.46492 2.47429 2.48644 2.49242 2.50318 2.51256 2.51477 2.52524 2.54317 2.56085 2.56931 2.57563 2.58897 2.59470 2.61813 2.62583 2.65871 2.66533 2.68554 2.68974 2.70056 2.70096 2.71706 2.72245 2.72820 2.75449 2.75964 2.77988 2.78628 2.79804 2.81588 2.81882 2.83670 2.85500 2.86236 2.86859 2.88897 2.89358 2.90686 2.92551 2.94055 2.95943 2.97960 3.00068 3.02487 3.03559 3.04669 3.06503 3.08733 3.09491 3.09987 3.11880 3.13167 3.14657 3.15272 3.20566 3.22667 3.23083 3.30735 3.33232 3.34989 3.37447 3.39263 3.39577 3.43134 3.53083 3.54089 3.57684 3.62916 3.68683 3.77009 3.77514 3.78081 3.79126 3.80927 3.82985 3.83732 3.96302 3.98749 4.02087 4.03330 4.04910 4.10327 4.15708 4.17360 4.19593 4.27800 4.30439 4.34246 4.74726 4.83149 5.03066 5.07801 5.09731 5.10243 5.11642 5.20931 5.32594 5.36362 5.48935 5.62452 5.69172 5.90373 7.21026 7.96402 13.96604 13.98648 14.04768 17.37044 17.39770 17.49163 23.58903 23.79931 23.84828 23.90696 23.92674 23.94727 23.95569 23.96385 24.03918 24.08003 24.17470 35.57487 49.89705 49.91160 49.95646 50.00642 163.32509 189.15755 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 S P O O O O N 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 H H -0.244591 0.177835 0.113730 -0.125721 -0.109008 -0.273842 -0.657345 -0.195062 1.247880 -0.600738 -0.687701 -0.492569 -0.256881 -0.035547 0.006263 -0.339307 -0.096604 -0.255908 0.182526 0.154866 0.152134 0.147248 0.146088 0.163955 0.147796 0.141275 0.171535 0.131113 0.137603 0.294528 0.345920 0.168821 0.162281 0.177423 -0.00000 1.85911457e+00 -1.09581944e-01 4.38217158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7254 -0.2785 1.1138 4.8629 -119.0267 -107.7180 -122.9296 3.1118 1.6528 1.4003 -2.4686 8.8401 -6.3715 3.1118 1.6528 1.4003 107.4693 -2.0392 8.1120 -9.5199 -55.5043 -7.7003 2.1377 -15.1873 -8.8894 4.2681 -5587.5229 -2203.9835 -497.8824 28.3635 59.4028 71.2537 32.9698 -15.4583 3.0600 -1188.7621 -1037.3229 -527.6786 32.4040 42.5011 -1.1818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1524.3999626 9.052E-9 1.14E-5 -1.362307,4.8949847,-3.5326777,2.4618211,1.8923229,3.6957967 C01 [X(C11H16N1O4P1S1)] 1.8684674 -0.3196777 0.2588147 -0.000001318 -0.000001862 0.000003790 0.000029871 0.000001964 -0.000029723 -0.000004246 0.000027703 0.000002044 -0.000039157 -0.000004602 0.000022028 0.000035553 0.000023073 -0.000000057 -0.000002118 0.000025099 0.000001668 0.000000325 0.000008963 -0.000002906 0.000021345 -0.000022699 0.000001003 -0.000003506 -0.000000669 -0.000002784 0.000005366 -0.000012738 -0.000002056 -0.000013075 -0.000031983 0.000005104 -0.000013136 -0.000000050 0.000011896 -0.000007509 0.000011610 -0.000018641 0.000000084 0.000006591 -0.000000022 0.000002702 0.000008950 0.000001853 0.000009589 -0.000008537 0.000002198 -0.000010038 -0.000001515 -0.000005420 -0.000039166 -0.000023459 0.000008297 0.000003366 -0.000000227 -0.000002138 0.000001767 -0.000001780 -0.000001397 0.000002357 -0.000000494 -0.000002034 0.000002464 -0.000000650 -0.000001514 0.000000438 -0.000003842 0.000003863 0.000002669 -0.000002441 0.000002015 0.000002108 -0.000002614 0.000002513 0.000001840 -0.000000134 0.000000155 0.000001524 0.000001588 -0.000000428 -0.000000165 0.000001158 -0.000000625 0.000001133 0.000000510 0.000000819 0.000001378 0.000001703 -0.000001666 -0.000003333 -0.000005281 0.000004369 0.000002899 0.000002624 -0.000002090 0.000002375 0.000002533 0.000000056 0.000005614 0.000001508 -0.000000170 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8354,.5877,.602;-2.2973,-.4259,-.017;2.889,-.1732,-.6276;-1.0761,.4034,-.7444;-2.5108,-1.4062,-1.2757;1.0953,-1.342,.0643;-1.596,-1.3573,1.1658;3.632,-1.4105,-.8851;1.0564,1.0651,.1392;-.2988,1.3415,-.0983;1.6438,-.2773,-.1419;4.6737,-1.0488,-1.9291;4.2245,-1.92,.4214;1.8667,2.0762,.6726;-.8298,2.5942,.2017;1.3347,3.3175,.999;-.0161,3.573,.7633;-3.5522,-2.3994,-1.2273;2.9213,-2.1379,-1.2826;4.1977,-.6619,-2.832;5.3578,-.2885,-1.5434;5.2552,-1.9352,-2.1946;4.7942,-2.8348,.2385;3.4362,-2.1457,1.1408;4.8989,-1.1735,.8499;2.9171,1.8696,.8323;-1.8731,2.781,-.0134;1.9708,4.0838,1.4257;-.4376,4.5424,1.0028;-1.8103,-1.0924,2.116;-.6207,-1.6039,.9985;-3.382,-3.0904,-.3975;-3.4961,-2.9337,-2.1738;-4.5298,-1.9228,-1.1226; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization isocarbophos CONF62 gas EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8354,.5877,.602;-2.2973,-.4259,-.0169;2.889,-.1732,-.6276;-1.0761,.4034,-.7444;-2.5108,-1.4062,-1.2757;1.0953,-1.342,.0643;-1.596,-1.3573,1.1658;3.632,-1.4105,-.8851;1.0564,1.0651,.1392;-.2988,1.3415,-.0983;1.6438,-.2773,-.1419;4.6737,-1.0488,-1.9291;4.2245,-1.92,.4214;1.8667,2.0762,.6726;-.8298,2.5942,.2017;1.3347,3.3175,.999;-.0161,3.573,.7633;-3.5522,-2.3994,-1.2273;2.9213,-2.1379,-1.2826;4.1977,-.6619,-2.832;5.3578,-.2885,-1.5434;5.2552,-1.9352,-2.1946;4.7942,-2.8348,.2385;3.4362,-2.1457,1.1408;4.8989,-1.1735,.8499;2.9171,1.8696,.8323;-1.8731,2.781,-.0134;1.9708,4.0838,1.4257;-.4376,4.5424,1.0028;-1.8103,-1.0924,2.116;-.6207,-1.6039,.9985;-3.382,-3.0904,-.3975;-3.4961,-2.9337,-2.1738;-4.5298,-1.9228,-1.1226; Optimization isocarbophos CONF62 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 32 31 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.9432 1.6456 1.6097 1.6608 1.466 1.3406 1.379 1.4399 1.2154 1.0094 1.0198 1.5185 1.5224 1.0919 1.4033 1.492 1.4012 1.3933 1.0916 1.0931 1.0929 1.0931 1.0908 1.0934 1.3894 1.0824 1.3912 1.0816 1.3948 1.0834 1.0839 1.0932 1.0884 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 117.7311 117.4988 113.5708 93.4203 106.5038 105.7469 117.9647 123.6392 119.3204 115.6942 115.0015 114.8934 105.5131 109.204 107.2333 113.7512 110.7911 110.0446 121.7065 118.7324 119.5543 119.313 119.8512 120.5761 123.2746 111.3553 125.349 110.7264 110.6383 109.807 108.5545 108.5745 108.4783 109.8311 110.7385 110.3581 108.2906 108.3855 109.177 120.8426 118.6653 120.4909 119.7735 118.6879 121.5383 119.6551 119.9743 120.3681 120.3834 119.4006 120.2096 110.4262 105.7893 110.4592 109.9842 110.0138 110.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 64.6339 -171.7245 -64.1911 -54.4615 -178.2851 73.5028 -19.5907 -157.3045 111.6147 -26.0992 -149.863 72.4231 156.3097 -81.0538 38.1587 -1.7373 176.6709 111.9492 -73.8697 -60.6789 -179.6455 61.2413 -58.6005 61.8023 -178.4865 -178.2767 -57.8739 61.8372 57.1384 177.5412 -62.7477 -179.1283 61.3149 -59.6923 -61.567 178.8762 57.869 63.418 -56.1388 -177.146 -7.3531 178.5089 173.5987 -0.5393 142.5463 -39.0853 -38.4131 139.9552 1.8965 -178.4993 -177.1727 2.4316 -175.2374 4.5914 -1.1308 178.6979 -1.5677 179.0059 178.8353 -0.5912 1.4798 -179.4369 -178.3439 0.7394 -0.1411 -179.2169 179.2831 0.2072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00231 0.00233 0.00245 0.00304 0.00415 0.00535 0.00651 0.00698 0.01206 0.01704 0.01785 0.01850 0.02076 0.02123 0.02218 0.02474 0.02744 0.02793 0.03063 0.03726 0.04389 0.04466 0.04478 0.04618 0.05777 0.06798 0.06926 0.07550 0.08511 0.08570 0.09128 0.09980 0.11035 0.11432 0.11676 0.12194 0.12244 0.12371 0.12562 0.12587 0.12631 0.12700 0.13159 0.13576 0.14064 0.14704 0.14904 0.15962 0.16759 0.18632 0.18690 0.18832 0.18951 0.19142 0.19349 0.19419 0.19960 0.21451 0.22567 0.23681 0.25242 0.26670 0.27936 0.28910 0.29231 0.29905 0.31675 0.32444 0.33228 0.33315 0.33502 0.33583 0.33756 0.33813 0.34175 0.34396 0.34498 0.34697 0.35419 0.35684 0.35957 0.35979 0.36296 0.37058 0.38850 0.39530 0.41345 0.43121 0.44742 0.46106 0.46716 0.47136 0.47453 0.51048 0.73353 0.83190 Angle between quadratic step and forces= 77.02 degrees. 1 2 0.00069975 0.00000037 0.00000019 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 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 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 3.67219 3.10979 3.04192 3.13841 2.77034 2.53337 2.60595 2.72095 2.29671 1.90749 1.92718 2.86949 2.87690 2.06345 2.65194 2.81942 2.64795 2.63294 2.06282 2.06561 2.06522 2.06569 2.06130 2.06630 2.62557 2.04547 2.62901 2.04384 2.63573 2.04734 2.04829 2.06579 2.05677 2.06476 2.05480 2.05074 1.98218 1.63049 1.85884 1.84563 2.05887 2.15791 2.08253 2.01925 2.00716 2.00527 1.84155 1.90597 1.87157 1.98533 1.93367 1.92064 2.12418 2.07227 2.08662 2.08240 2.09180 2.10445 2.15155 1.94352 2.18775 1.93254 1.93100 1.91649 1.89463 1.89498 1.89330 1.91691 1.93275 1.92611 1.89003 1.89168 1.90550 2.10910 2.07110 2.10296 2.09044 2.07149 2.12124 2.08838 2.09395 2.10082 2.10109 2.08393 2.09805 1.92730 1.84637 1.92788 1.91959 1.92010 1.92148 1.12807 -2.99716 -1.12035 -0.95053 -3.11166 1.28287 -0.34192 -2.74548 1.94804 -0.45552 -2.61560 1.26402 2.72812 -1.41466 0.66600 -0.03032 3.08349 1.95388 -1.28927 -1.05905 -3.13541 1.06886 -1.02277 1.07865 -3.11518 -3.11151 -1.01009 1.07926 0.99725 3.09868 -1.09515 -3.12638 1.07015 -1.04183 -1.07455 3.12198 1.01000 1.10685 -0.97981 -3.09178 -0.12834 3.11557 3.02987 -0.00941 2.48790 -0.68217 -0.67044 2.44268 0.03310 -3.11540 -3.09225 0.04244 -3.05847 0.08014 -0.01974 3.11887 -0.02736 3.12424 3.12126 -0.01032 0.02583 -3.13176 -3.11269 0.01290 -0.00246 -3.12793 3.12908 0.00362 0.00000 -0.00004 -0.00001 -0.00000 0.00003 0.00001 -0.00000 0.00003 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00002 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00018 -0.00003 -0.00003 0.00011 0.00002 -0.00000 0.00016 -0.00004 -0.00001 -0.00003 -0.00004 -0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00014 0.00008 -0.00011 0.00007 0.00016 -0.00002 0.00002 0.00006 -0.00008 0.00004 0.00013 0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00009 -0.00005 -0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00005 -0.00006 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00005 -0.00006 -0.00004 0.00003 0.00006 0.00006 0.00109 0.00118 0.00120 0.00086 0.00094 0.00076 -0.00057 -0.00087 -0.00070 -0.00100 -0.00058 -0.00088 -0.00013 -0.00013 -0.00011 0.00002 0.00000 -0.00034 -0.00035 -0.00043 -0.00041 -0.00042 -0.00016 -0.00013 -0.00014 -0.00014 -0.00011 -0.00013 -0.00018 -0.00015 -0.00016 -0.00022 -0.00017 -0.00020 -0.00023 -0.00019 -0.00022 -0.00022 -0.00017 -0.00020 -0.00010 -0.00009 -0.00004 -0.00003 -0.00021 -0.00023 -0.00027 -0.00029 0.00003 0.00001 0.00009 0.00007 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00003 -0.00018 -0.00003 -0.00003 0.00011 0.00002 -0.00000 0.00016 -0.00004 -0.00001 -0.00003 -0.00004 -0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00014 0.00008 -0.00011 0.00007 0.00016 -0.00002 0.00002 0.00006 -0.00008 0.00004 0.00013 0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00009 -0.00005 -0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00005 -0.00006 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00005 -0.00006 -0.00004 0.00003 0.00006 0.00006 0.00109 0.00118 0.00120 0.00086 0.00094 0.00076 -0.00057 -0.00087 -0.00070 -0.00100 -0.00058 -0.00088 -0.00013 -0.00013 -0.00011 0.00002 0.00000 -0.00034 -0.00035 -0.00043 -0.00041 -0.00042 -0.00016 -0.00013 -0.00014 -0.00014 -0.00011 -0.00013 -0.00018 -0.00015 -0.00016 -0.00022 -0.00017 -0.00020 -0.00023 -0.00019 -0.00022 -0.00022 -0.00017 -0.00020 -0.00010 -0.00009 -0.00004 -0.00003 -0.00021 -0.00023 -0.00027 -0.00029 0.00003 0.00001 0.00009 0.00007 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00004 3.67222 3.10961 3.04189 3.13838 2.77046 2.53339 2.60594 2.72111 2.29667 1.90748 1.92715 2.86945 2.87684 2.06344 2.65192 2.81944 2.64796 2.63296 2.06282 2.06561 2.06523 2.06570 2.06131 2.06631 2.62556 2.04547 2.62899 2.04384 2.63575 2.04734 2.04829 2.06578 2.05676 2.06473 2.05466 2.05082 1.98208 1.63056 1.85900 1.84561 2.05889 2.15797 2.08245 2.01929 2.00729 2.00532 1.84153 1.90596 1.87157 1.98535 1.93366 1.92066 2.12418 2.07228 2.08661 2.08244 2.09176 2.10445 2.15164 1.94347 2.18771 1.93257 1.93103 1.91650 1.89463 1.89495 1.89327 1.91694 1.93278 1.92617 1.88996 1.89166 1.90548 2.10910 2.07110 2.10297 2.09044 2.07148 2.12126 2.08838 2.09396 2.10080 2.10108 2.08395 2.09804 1.92725 1.84631 1.92784 1.91962 1.92016 1.92153 1.12917 -2.99598 -1.11914 -0.94967 -3.11072 1.28362 -0.34249 -2.74635 1.94734 -0.45652 -2.61618 1.26314 2.72799 -1.41478 0.66589 -0.03030 3.08349 1.95354 -1.28962 -1.05948 -3.13582 1.06844 -1.02293 1.07853 -3.11532 -3.11166 -1.01020 1.07913 0.99708 3.09853 -1.09532 -3.12659 1.06998 -1.04203 -1.07478 3.12179 1.00978 1.10663 -0.97998 -3.09199 -0.12843 3.11548 3.02983 -0.00944 2.48769 -0.68239 -0.67071 2.44239 0.03313 -3.11539 -3.09215 0.04251 -3.05845 0.08014 -0.01972 3.11887 -0.02738 3.12425 3.12126 -0.01029 0.02583 -3.13175 -3.11268 0.01293 -0.00245 -3.12794 3.12906 0.00358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.003283 0.000700 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.223714e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 526 A 508 A 508 804 526 76 76 1676.6834735699 34 34 34 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 -0.0363963190 0.000000 1.943237 0.000000 6.878084 5.228189 0.000000 3.075765 1.645629 4.008504 0.000000 3.042363 1.609713 5.576551 2.369672 0.000000 5.322053 3.515021 2.249932 2.900947 3.847571 0.000000 3.019172 1.660774 4.973266 2.649350 2.607755 2.908006 0.000000 7.871864 6.072863 1.466003 5.047422 6.155233 2.709463 5.616172 0.000000 4.936735 3.673450 2.340921 2.401239 4.564420 2.408586 3.735885 3.716396 0.000000 3.683178 2.669084 3.568885 1.379008 3.718756 3.028436 3.250222 4.862542 1.403348 0.000000 5.596688 3.945847 1.340602 2.867779 4.452050 1.215367 3.656891 2.406153 1.491975 2.529072 0.000000 9.027151 7.255283 2.376065 6.047571 7.223031 4.106687 6.998779 1.518469 4.672416 5.813087 3.601342 0.000000 8.442849 6.705024 2.436201 5.903656 6.964769 3.202064 5.894777 1.522390 4.361998 5.600680 3.110570 2.546679 0.000000 5.893565 4.906550 2.792063 3.669607 5.923288 3.556565 4.901221 4.207110 1.401237 2.413182 2.500366 4.941030 4.646663 0.000000 3.635951 3.364889 4.709162 2.399091 4.583921 4.383957 4.138958 6.093191 2.428967 1.393292 3.805571 6.935495 6.780261 2.785870 0.000000 5.859951 5.313758 4.152962 4.164527 6.501963 4.758359 5.519962 5.584042 2.426959 2.788713 3.784120 6.227969 6.009611 1.389394 2.417374 0.000000 4.850294 4.669443 4.940486 3.666495 5.930755 5.087350 5.192850 6.392262 2.798091 2.408694 4.289422 7.113671 6.947783 2.406954 1.391210 1.394766 0.000000 3.514097 2.633320 6.841336 3.770897 1.439864 4.938145 3.261823 7.260016 5.925234 5.084596 5.716606 8.365545 7.963931 7.280396 5.864274 7.843489 7.220508 0.000000 7.525488 5.636149 2.071224 4.767291 5.481144 2.404565 5.197108 1.091929 3.969703 4.886538 2.528861 2.162210 2.156275 4.763783 6.218298 6.122465 6.740056 6.478978 0.000000 8.825197 7.082705 2.609730 5.771133 6.926751 4.298390 7.073384 2.161152 4.655980 5.630782 3.729177 1.091600 3.488290 5.021236 6.714290 6.221662 6.972545 8.102753 2.491671 0.000000 9.480798 7.807013 2.635740 6.520175 7.952126 4.675898 7.539088 2.161160 4.813081 6.061618 3.969672 1.093075 2.794084 4.763447 7.045734 5.970991 7.007908 9.162105 3.070050 1.773633 0.000000 9.839949 8.003749 3.340505 6.903460 7.838041 4.770690 7.652789 2.150524 5.663793 6.780784 4.472643 1.092868 2.811806 5.982839 7.955240 7.291151 8.177787 8.872490 2.513953 1.773687 1.773813 0.000000 9.290572 7.493789 3.385793 6.775853 7.595834 3.992559 6.624017 2.154459 5.402776 6.594975 4.075596 2.811092 1.093115 5.733771 7.816954 7.099068 8.029535 8.485295 2.511398 3.808511 3.158517 2.634656 0.000000 7.787041 6.096835 2.705127 5.514834 6.461736 2.699046 5.093685 2.164155 4.120248 5.258048 2.889549 3.486978 1.090795 4.528498 6.445798 5.855196 6.690646 7.383115 2.477587 4.308716 3.787767 3.805020 1.770071 0.000000 8.913466 7.286600 2.687630 6.381902 7.712040 3.887495 6.505115 2.161366 4.503470 5.851541 3.518868 2.790897 1.093441 4.448161 6.887211 5.735393 6.833259 8.788487 3.064087 3.782856 2.592708 3.158552 1.773275 1.780178 0.000000 6.876982 5.760263 2.511097 4.536716 6.681130 3.771433 5.558105 3.770927 2.142475 3.389304 2.679501 4.384997 4.029781 1.082414 3.868092 2.151324 3.392616 8.019878 4.531383 4.634177 4.032186 5.394985 5.099742 4.060527 3.631586 0.000000 3.006635 3.234808 5.637620 2.612008 4.419587 5.081045 4.311920 6.973904 3.398490 2.134894 4.662450 7.822974 7.711618 3.867000 1.081552 3.406321 2.163171 5.579326 6.985209 7.526826 8.003103 8.821214 8.720879 7.334476 7.889464 4.949001 0.000000 6.827308 6.374471 4.814685 5.247611 7.584290 5.662041 6.511063 6.187585 3.406393 3.872115 4.645719 6.701009 6.490952 2.146691 3.399948 1.083403 2.155694 8.920300 6.851817 6.753373 6.277269 7.753849 7.566177 6.405873 6.045184 2.479918 4.306232 0.000000 5.229289 5.402054 5.996851 4.537819 6.698948 6.152831 6.014550 7.454091 3.881985 3.387837 5.373284 8.123043 7.989727 3.391350 2.142631 2.154438 1.083910 7.928566 7.818716 7.954671 7.962925 9.197380 9.076293 7.730288 7.821355 4.292703 2.489173 2.487873 0.000000 3.035706 2.287077 5.518664 3.310307 3.477469 3.565680 1.009401 6.223092 4.096395 3.620972 4.206362 7.642456 6.322564 5.063955 4.268158 5.530438 5.178326 3.989927 5.918735 7.795117 8.088244 8.319424 7.083819 5.439358 6.828051 5.724541 4.420584 6.447149 5.905497 0.000000 3.910806 2.286886 4.124213 2.697125 2.963746 1.971276 1.019818 4.655239 3.267220 3.159465 2.861579 6.075357 4.889628 4.453826 4.278238 5.295648 5.217426 3.765695 4.246682 6.227131 6.628322 6.695663 5.604804 4.095428 5.538299 4.960813 4.671220 6.264814 6.149092 1.710421 0.000000 3.838358 2.901956 6.920139 4.200521 2.089712 4.828714 2.938996 7.228880 6.103736 5.407186 5.765243 8.450380 7.739443 7.442299 6.260074 8.078300 7.555026 1.093171 6.436003 8.323244 9.249260 8.897487 8.204901 7.053193 8.590885 8.111354 6.074369 9.134823 8.300048 3.574903 3.432698 0.000000 4.496700 3.518309 7.126043 4.363022 2.027473 5.350135 4.153166 7.402129 6.485784 5.727821 6.132220 8.388055 8.207952 7.871508 6.581088 8.513572 7.941949 1.088394 6.527687 8.049175 9.262138 8.808125 8.634739 7.724361 9.094894 8.557968 6.321321 9.596225 8.679720 4.963329 4.483316 1.786863 0.000000 3.123953 2.906475 7.638377 4.181220 2.089699 5.778235 3.763487 8.181362 6.459510 5.441181 6.463995 9.280085 8.889395 7.754358 5.987330 8.145834 7.357635 1.092621 7.455926 8.982306 10.030653 9.843579 9.466865 8.284372 9.661890 8.582638 5.514917 9.210326 7.941214 4.309685 4.458912 1.790648 1.787593 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.884,.461,.2967;-2.2589,-.5808,.0737;2.9389,-.1655,-.3059;-1.0317,.0907,-.7929;-2.336,-1.8864,-.8648;1.1602,-1.2101,.5925;-1.5977,-1.095,1.5077;3.7574,-1.3732,-.1618;.9991,1.1135,-.0209;-.348,1.2217,-.3989;1.6693,-.2118,.1222;4.8508,-1.25,-1.2082;4.2811,-1.4558,1.2653;1.72,2.285,.2463;-.959,2.4702,-.4954;1.1067,3.5298,.1783;-.2351,3.6188,-.192;-3.3287,-2.8931,-.5922;3.1124,-2.2283,-.3739;4.4208,-1.164,-2.2079;5.4684,-.3684,-1.0182;5.4918,-2.1347,-1.18;4.906,-2.3453,1.3801;3.4564,-1.5229,1.9761;4.8867,-.5762,1.4998;2.7655,2.2017,.5138;-1.9926,2.5195,-.8101;1.6733,4.4254,.4033;-.719,4.5863,-.2603;-1.8906,-.5894,2.3309;-.6022,-1.3133,1.4696;-3.1835,-3.3112,.4073;-3.1806,-3.6662,-1.3439;-4.3332,-2.4723,-.6793; 0.5049362 0.2297968 0.1729090 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= 508 RedAO= T EigKep= 1.38D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.61D-07 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.39996258565 -1524.39996258557 0.000000000079 -1524.39996259 2 1.520196358524e+03 -6.945988171040e+03 2.224744772680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10518 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8430699592. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 129286 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.28D-14 1.00D-09 XBig12= 2.17D+02 7.21D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.28D-14 1.00D-09 XBig12= 6.62D+01 1.89D+00. 102 vectors produced by pass 2 Test12= 3.28D-14 1.00D-09 XBig12= 5.68D-01 6.98D-02. 102 vectors produced by pass 3 Test12= 3.28D-14 1.00D-09 XBig12= 3.01D-03 5.02D-03. 102 vectors produced by pass 4 Test12= 3.28D-14 1.00D-09 XBig12= 1.10D-05 3.21D-04. 94 vectors produced by pass 5 Test12= 3.28D-14 1.00D-09 XBig12= 2.13D-08 1.63D-05. 36 vectors produced by pass 6 Test12= 3.28D-14 1.00D-09 XBig12= 3.11D-11 5.68D-07. 3 vectors produced by pass 7 Test12= 3.28D-14 1.00D-09 XBig12= 4.56D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 643 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.675 -5.354 215.671 4.697 0.105 138.692 321.655 -14.966 321.775 9.759 0.506 213.901 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16625S 2024-09-24T20:17:22.000 -88.79960 -77.19098 -19.18118 -19.16688 -19.15276 -19.12975 -14.31881 -10.32476 -10.26311 -10.24858 -10.22697 -10.20950 -10.19991 -10.19738 -10.19201 -10.19021 -10.17770 -10.17746 -7.88767 -6.67232 -5.85214 -5.84448 -5.84393 -4.83516 -4.83400 -4.83210 -1.12562 -1.09432 -1.04969 -1.03821 -0.89941 -0.87960 -0.81941 -0.78213 -0.77252 -0.73626 -0.71211 -0.70313 -0.67766 -0.64228 -0.62965 -0.58903 -0.57401 -0.55338 -0.53682 -0.52811 -0.51229 -0.50512 -0.49403 -0.48768 -0.47550 -0.46711 -0.46192 -0.45502 -0.45221 -0.44224 -0.42830 -0.41639 -0.41135 -0.40728 -0.39669 -0.38481 -0.38260 -0.37549 -0.37264 -0.35441 -0.35288 -0.34213 -0.32292 -0.31582 -0.30407 -0.29929 -0.27771 -0.26331 -0.24127 -0.23874 -0.06116 -0.03020 -0.00727 0.00446 0.00599 0.01352 0.01788 0.01931 0.02383 0.02861 0.03463 0.03552 0.04139 0.04404 0.04874 0.05137 0.05426 0.05659 0.06099 0.06619 0.06830 0.07246 0.07697 0.07792 0.08429 0.08700 0.09115 0.09583 0.10001 0.10143 0.10587 0.10846 0.11147 0.11761 0.12168 0.12243 0.12496 0.12626 0.13593 0.13852 0.14375 0.14554 0.14938 0.15106 0.15430 0.16158 0.16444 0.16880 0.17175 0.17285 0.18107 0.18292 0.18628 0.18786 0.19422 0.19500 0.19697 0.20166 0.20542 0.20591 0.21320 0.21721 0.21896 0.22309 0.22887 0.23015 0.23163 0.23955 0.24119 0.24606 0.25190 0.25286 0.25454 0.26271 0.26383 0.26782 0.27145 0.27241 0.27717 0.28124 0.28544 0.28652 0.29538 0.29887 0.30135 0.30577 0.31433 0.31977 0.32917 0.33105 0.33573 0.33937 0.33992 0.34378 0.34739 0.35795 0.36020 0.36835 0.37504 0.38233 0.38546 0.39297 0.39348 0.40097 0.40830 0.41496 0.42111 0.42823 0.43164 0.44319 0.44669 0.45631 0.46232 0.48008 0.48468 0.48805 0.49470 0.50102 0.51062 0.51665 0.52456 0.53380 0.54768 0.54987 0.55169 0.55525 0.56022 0.56681 0.58093 0.58629 0.59504 0.60041 0.60468 0.61830 0.62892 0.63667 0.64002 0.64745 0.65123 0.65592 0.66410 0.67055 0.67408 0.67769 0.68297 0.68715 0.69723 0.70360 0.70964 0.71389 0.71844 0.72947 0.73269 0.74197 0.75123 0.76601 0.77483 0.78787 0.79092 0.80187 0.80325 0.81285 0.82678 0.83363 0.83911 0.84658 0.85149 0.86038 0.86323 0.87464 0.87631 0.88592 0.90524 0.91374 0.92207 0.92909 0.93603 0.94577 0.95387 0.96291 0.97559 0.98680 1.00034 1.01165 1.01956 1.03151 1.03284 1.04453 1.04886 1.06361 1.06979 1.09870 1.10905 1.12203 1.12721 1.13718 1.14871 1.16514 1.17759 1.19155 1.20700 1.21838 1.23375 1.25173 1.26181 1.27716 1.29636 1.30227 1.30925 1.32347 1.33884 1.34506 1.37089 1.39465 1.40738 1.41334 1.43964 1.44344 1.44646 1.45137 1.46437 1.47269 1.48132 1.49612 1.50950 1.51450 1.52671 1.53776 1.54849 1.55172 1.55526 1.56231 1.56649 1.57343 1.57491 1.58177 1.58683 1.59651 1.62216 1.63478 1.64132 1.65197 1.65631 1.67114 1.67637 1.67925 1.69688 1.70321 1.70895 1.71982 1.73132 1.74404 1.75372 1.76337 1.77314 1.77999 1.78580 1.80802 1.81273 1.81673 1.82681 1.84592 1.86737 1.88518 1.89050 1.90344 1.91341 1.92120 1.93314 1.93823 1.94530 1.95381 1.97164 1.98063 1.99238 2.00402 2.00665 2.01147 2.02327 2.03666 2.05288 2.06337 2.07892 2.09962 2.11100 2.12758 2.13084 2.15338 2.18702 2.22361 2.25003 2.26041 2.27621 2.30914 2.32839 2.35249 2.37302 2.38532 2.40148 2.43208 2.45464 2.45943 2.46492 2.47429 2.48644 2.49242 2.50318 2.51256 2.51477 2.52524 2.54317 2.56085 2.56931 2.57563 2.58897 2.59470 2.61813 2.62583 2.65871 2.66533 2.68554 2.68974 2.70056 2.70096 2.71706 2.72245 2.72820 2.75449 2.75964 2.77988 2.78628 2.79804 2.81588 2.81882 2.83670 2.85500 2.86236 2.86859 2.88897 2.89358 2.90686 2.92551 2.94055 2.95943 2.97960 3.00068 3.02487 3.03559 3.04669 3.06503 3.08733 3.09491 3.09987 3.11880 3.13167 3.14657 3.15272 3.20566 3.22667 3.23083 3.30735 3.33232 3.34989 3.37447 3.39263 3.39577 3.43134 3.53083 3.54089 3.57684 3.62916 3.68683 3.77009 3.77514 3.78081 3.79126 3.80927 3.82985 3.83732 3.96302 3.98749 4.02087 4.03330 4.04910 4.10327 4.15708 4.17360 4.19593 4.27800 4.30439 4.34246 4.74726 4.83149 5.03066 5.07801 5.09731 5.10243 5.11642 5.20931 5.32594 5.36362 5.48935 5.62452 5.69172 5.90373 7.21026 7.96402 13.96604 13.98648 14.04768 17.37044 17.39770 17.49163 23.58903 23.79931 23.84828 23.90696 23.92674 23.94727 23.95569 23.96385 24.03918 24.08003 24.17470 35.57487 49.89705 49.91160 49.95646 50.00642 163.32509 189.15755 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 S P O O O O N 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 H H -0.244591 0.177835 0.113730 -0.125721 -0.109008 -0.273842 -0.657345 -0.195062 1.247880 -0.600738 -0.687701 -0.492569 -0.256881 -0.035547 0.006263 -0.339307 -0.096604 -0.255908 0.182526 0.154866 0.152134 0.147248 0.146088 0.163955 0.147796 0.141275 0.171535 0.131113 0.137603 0.294528 0.345920 0.168821 0.162281 0.177423 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 S P O O O O N C C C C C C C C C C C -0.244591 0.177835 0.113730 -0.125721 -0.109008 -0.273842 -0.016896 -0.012536 1.247880 -0.600738 -0.687701 -0.038322 0.200959 0.105728 0.177798 -0.208195 0.041000 0.252617 0.00000 1.85911453e+00 -1.09581944e-01 4.38217104e-01 2.31675347e+02 -5.35395962e+00 2.15670539e+02 4.69657407e+00 1.05072800e-01 1.38692171e+02 -2.5270 -0.0022 -0.0006 0.0013 1.3928 4.2667 21.4465 36.7812 56.6785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4452 36.7796 56.6783 60.5103 72.3289 97.3956 100.1812 113.6348 131.6691 147.3121 176.4002 179.3689 223.1994 237.4707 240.3792 266.4217 276.5991 299.5875 306.0509 350.9561 388.0198 405.1697 411.5861 423.0253 446.3485 469.8153 483.1742 519.7972 553.7103 585.8375 605.6618 644.8413 668.3113 725.8047 742.7574 775.1198 801.8138 803.1684 831.8914 865.1028 891.5744 908.8664 910.9031 927.5163 946.6553 960.2085 975.2010 1004.2359 1055.7068 1063.1412 1067.9267 1106.7438 1134.4161 1163.9317 1170.8537 1174.9336 1194.4685 1195.5154 1204.7317 1247.9428 1287.2100 1303.4838 1336.2304 1370.2015 1389.6821 1409.3232 1424.4357 1472.2888 1474.9077 1482.7873 1488.3163 1489.5742 1497.2439 1501.5131 1513.0447 1518.1622 1580.2452 1613.5100 1638.7503 1742.6126 3027.4255 3030.6174 3034.9755 3070.3962 3096.2062 3100.0000 3107.8446 3112.1257 3119.2694 3139.1417 3172.0629 3186.8685 3202.0129 3213.6386 3447.7962 3647.9917 5.2861 3.5104 3.7430 4.9281 2.6132 4.2949 5.8561 4.6326 1.2170 8.5584 4.2785 4.7027 1.0278 4.2899 2.0522 1.9500 3.2666 5.6428 4.2751 2.4058 3.0994 4.0012 3.3088 3.6218 2.2693 4.9872 3.0764 4.9600 4.2531 5.3320 5.6438 1.4361 6.1102 4.2433 5.0514 1.8833 3.6629 5.0112 3.3676 5.6478 1.6777 4.4781 4.5633 3.6587 1.3348 1.2911 1.3836 1.3102 1.3590 5.1237 2.8048 3.7021 1.8278 1.9752 2.0020 1.2607 1.3460 1.1285 1.9493 3.6267 4.0703 1.5861 6.0703 1.3530 1.2919 1.3408 1.2627 1.1637 2.1207 1.0556 1.0425 1.0435 1.0528 1.0473 1.0596 2.4513 1.1145 6.2651 5.9089 11.4661 1.0309 1.0354 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EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] 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 0 273.1607609999998 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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 isocarbophos CONF62 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 32 31 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter 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6.436003 8.323244 9.249260 8.897487 8.204901 7.053193 8.590885 8.111354 6.074369 9.134823 8.300048 3.574903 3.432698 0.000000 4.496700 3.518309 7.126043 4.363022 2.027473 5.350135 4.153166 7.402129 6.485784 5.727821 6.132220 8.388055 8.207952 7.871508 6.581088 8.513572 7.941949 1.088394 6.527687 8.049175 9.262138 8.808125 8.634739 7.724361 9.094894 8.557968 6.321321 9.596225 8.679720 4.963329 4.483316 1.786863 0.000000 3.123953 2.906475 7.638377 4.181220 2.089699 5.778235 3.763487 8.181362 6.459510 5.441181 6.463995 9.280085 8.889395 7.754358 5.987330 8.145834 7.357635 1.092621 7.455926 8.982306 10.030653 9.843579 9.466865 8.284372 9.661890 8.582638 5.514917 9.210326 7.941214 4.309685 4.458912 1.790648 1.787593 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.884,.461,.2967;-2.2589,-.5808,.0737;2.9389,-.1655,-.3059;-1.0317,.0907,-.7929;-2.336,-1.8864,-.8648;1.1602,-1.2101,.5925;-1.5977,-1.095,1.5077;3.7574,-1.3732,-.1618;.9991,1.1135,-.0209;-.348,1.2217,-.3989;1.6693,-.2118,.1222;4.8508,-1.25,-1.2082;4.2811,-1.4558,1.2653;1.72,2.285,.2463;-.959,2.4702,-.4954;1.1067,3.5298,.1783;-.2351,3.6188,-.192;-3.3287,-2.8931,-.5922;3.1124,-2.2283,-.3739;4.4208,-1.164,-2.2079;5.4684,-.3684,-1.0182;5.4918,-2.1347,-1.18;4.906,-2.3453,1.3801;3.4564,-1.5229,1.9761;4.8867,-.5762,1.4998;2.7655,2.2017,.5138;-1.9926,2.5195,-.8101;1.6733,4.4254,.4033;-.719,4.5863,-.2603;-1.8906,-.5894,2.3309;-.6022,-1.3133,1.4696;-3.1835,-3.3112,.4073;-3.1806,-3.6662,-1.3439;-4.3332,-2.4723,-.6793; 0.5049362 0.2297968 0.1729090 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= 508 RedAO= T EigKep= 1.38D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.61D-07 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 518 519 520 520 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.39996258572 -1524.39996258566 0.000000000063 -1524.39996259 2 1.520196358535e+03 -6.945988171221e+03 2.224744772849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 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. PT241.500S 2024-09-24T20:17:52.000 -88.79960 -77.19098 -19.18118 -19.16688 -19.15276 -19.12975 -14.31881 -10.32476 -10.26311 -10.24858 -10.22697 -10.20950 -10.19991 -10.19738 -10.19201 -10.19021 -10.17770 -10.17746 -7.88767 -6.67232 -5.85214 -5.84448 -5.84393 -4.83516 -4.83400 -4.83210 -1.12562 -1.09432 -1.04969 -1.03821 -0.89941 -0.87960 -0.81941 -0.78213 -0.77252 -0.73626 -0.71211 -0.70313 -0.67766 -0.64228 -0.62965 -0.58903 -0.57401 -0.55338 -0.53682 -0.52811 -0.51229 -0.50512 -0.49403 -0.48768 -0.47550 -0.46711 -0.46192 -0.45502 -0.45221 -0.44224 -0.42830 -0.41639 -0.41135 -0.40728 -0.39669 -0.38481 -0.38260 -0.37549 -0.37264 -0.35441 -0.35288 -0.34213 -0.32292 -0.31582 -0.30407 -0.29929 -0.27771 -0.26331 -0.24127 -0.23874 -0.06116 -0.03020 -0.00727 0.00446 0.00599 0.01352 0.01788 0.01931 0.02383 0.02861 0.03463 0.03552 0.04139 0.04404 0.04874 0.05137 0.05426 0.05659 0.06099 0.06619 0.06830 0.07246 0.07697 0.07792 0.08429 0.08700 0.09115 0.09583 0.10001 0.10143 0.10587 0.10846 0.11147 0.11761 0.12168 0.12243 0.12496 0.12626 0.13593 0.13852 0.14375 0.14554 0.14938 0.15106 0.15430 0.16158 0.16444 0.16880 0.17175 0.17285 0.18107 0.18292 0.18628 0.18786 0.19422 0.19500 0.19697 0.20166 0.20542 0.20591 0.21320 0.21721 0.21896 0.22309 0.22887 0.23015 0.23163 0.23955 0.24119 0.24606 0.25190 0.25286 0.25454 0.26271 0.26383 0.26782 0.27145 0.27241 0.27717 0.28124 0.28544 0.28652 0.29538 0.29887 0.30135 0.30577 0.31433 0.31977 0.32917 0.33105 0.33573 0.33937 0.33992 0.34378 0.34739 0.35795 0.36020 0.36835 0.37504 0.38233 0.38546 0.39297 0.39348 0.40097 0.40830 0.41496 0.42111 0.42823 0.43164 0.44319 0.44669 0.45631 0.46232 0.48008 0.48468 0.48805 0.49470 0.50102 0.51062 0.51665 0.52456 0.53380 0.54768 0.54987 0.55169 0.55525 0.56022 0.56681 0.58093 0.58629 0.59504 0.60041 0.60468 0.61830 0.62892 0.63667 0.64002 0.64745 0.65123 0.65592 0.66410 0.67055 0.67408 0.67769 0.68297 0.68715 0.69723 0.70360 0.70964 0.71389 0.71844 0.72947 0.73269 0.74197 0.75123 0.76601 0.77483 0.78787 0.79092 0.80187 0.80325 0.81285 0.82678 0.83363 0.83911 0.84658 0.85149 0.86038 0.86323 0.87464 0.87631 0.88592 0.90524 0.91374 0.92207 0.92909 0.93603 0.94577 0.95387 0.96291 0.97559 0.98680 1.00034 1.01165 1.01956 1.03151 1.03284 1.04453 1.04886 1.06361 1.06979 1.09870 1.10905 1.12203 1.12721 1.13718 1.14871 1.16514 1.17759 1.19155 1.20700 1.21838 1.23375 1.25173 1.26181 1.27716 1.29636 1.30227 1.30925 1.32347 1.33884 1.34506 1.37089 1.39465 1.40738 1.41334 1.43964 1.44344 1.44646 1.45137 1.46437 1.47269 1.48132 1.49612 1.50950 1.51450 1.52671 1.53776 1.54849 1.55172 1.55526 1.56231 1.56649 1.57343 1.57491 1.58177 1.58683 1.59651 1.62216 1.63478 1.64132 1.65197 1.65631 1.67114 1.67637 1.67925 1.69688 1.70321 1.70895 1.71982 1.73132 1.74404 1.75372 1.76337 1.77314 1.77999 1.78580 1.80802 1.81273 1.81673 1.82681 1.84592 1.86737 1.88518 1.89050 1.90344 1.91341 1.92120 1.93314 1.93823 1.94530 1.95381 1.97164 1.98063 1.99238 2.00402 2.00665 2.01147 2.02327 2.03666 2.05288 2.06337 2.07892 2.09962 2.11100 2.12758 2.13084 2.15338 2.18702 2.22361 2.25003 2.26041 2.27621 2.30914 2.32839 2.35249 2.37302 2.38532 2.40148 2.43208 2.45464 2.45943 2.46492 2.47429 2.48644 2.49242 2.50318 2.51256 2.51477 2.52524 2.54317 2.56085 2.56931 2.57563 2.58897 2.59470 2.61813 2.62583 2.65871 2.66533 2.68554 2.68974 2.70056 2.70096 2.71706 2.72245 2.72820 2.75449 2.75964 2.77988 2.78628 2.79804 2.81588 2.81882 2.83670 2.85500 2.86236 2.86859 2.88897 2.89358 2.90686 2.92551 2.94055 2.95943 2.97960 3.00068 3.02487 3.03559 3.04669 3.06503 3.08733 3.09491 3.09987 3.11880 3.13167 3.14657 3.15272 3.20566 3.22667 3.23083 3.30735 3.33232 3.34989 3.37447 3.39263 3.39577 3.43134 3.53083 3.54089 3.57684 3.62916 3.68683 3.77009 3.77514 3.78081 3.79126 3.80927 3.82985 3.83732 3.96302 3.98749 4.02087 4.03330 4.04910 4.10327 4.15708 4.17360 4.19593 4.27800 4.30439 4.34246 4.74726 4.83149 5.03066 5.07801 5.09731 5.10243 5.11642 5.20931 5.32594 5.36362 5.48935 5.62452 5.69172 5.90373 7.21026 7.96402 13.96604 13.98648 14.04768 17.37044 17.39770 17.49163 23.58903 23.79931 23.84828 23.90696 23.92674 23.94727 23.95569 23.96385 24.03918 24.08003 24.17470 35.57487 49.89705 49.91160 49.95646 50.00642 163.32509 189.15755 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 S P O O O O N 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 H H -0.244591 0.177835 0.113730 -0.125721 -0.109008 -0.273842 -0.657345 -0.195062 1.247880 -0.600738 -0.687701 -0.492569 -0.256881 -0.035547 0.006263 -0.339307 -0.096604 -0.255908 0.182526 0.154866 0.152134 0.147248 0.146088 0.163955 0.147796 0.141275 0.171535 0.131113 0.137603 0.294528 0.345920 0.168821 0.162281 0.177423 -0.00000 4.7254 -0.2785 1.1138 4.8629 -119.0267 -107.7180 -122.9296 3.1118 1.6528 1.4003 -2.4686 8.8401 -6.3715 3.1118 1.6528 1.4003 107.4693 -2.0392 8.1120 -9.5199 -55.5043 -7.7003 2.1377 -15.1873 -8.8894 4.2681 -5587.5229 -2203.9835 -497.8824 28.3635 59.4028 71.2537 32.9698 -15.4583 3.0600 -1188.7621 -1037.3229 -527.6786 32.4040 42.5011 -1.1818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction isocarbophos CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.3999626 RMSD=3.805e-10 Dipole=1.8684674,-0.3196777,0.2588146 Quadrupole=-1.362307,4.8949847,-3.5326777,2.4618209,1.8923229,3.6957966 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.8353689648 0.5876569968 0.6020295625 0 -2.2972614535 -0.4258806468 -0.0169500735 0 2.88898911 -0.1732456092 -0.6276353113 0 -1.0761026552 0.4034006008 -0.7443833834 0 -2.5107978128 -1.4062011403 -1.2757385668 0 1.0952957866 -1.3420249888 0.0643272322 0 -1.5959907279 -1.3572716695 1.1658014787 0 3.6320278298 -1.410478899 -0.8851441017 0 1.0563760845 1.0650837726 0.1391646201 0 -0.2988345293 1.3415145139 -0.0982723971 0 1.6438051675 -0.2772658745 -0.1419288582 0 4.6737421123 -1.0488110699 -1.9290673425 0 4.2244601293 -1.919979079 0.4214186419 0 1.8666855823 2.0761799085 0.6725943498 0 -0.8297894455 2.5942476555 0.201743865 0 1.3346861332 3.317480231 0.9990386038 0 -0.0160627283 3.5729946113 0.7633214562 0 -3.5521824161 -2.3993662708 -1.2272806393 0 2.9212817146 -2.1379135762 -1.2826218846 0 4.1977016206 -0.66189554 -2.8319913535 0 5.3578335473 -0.2884786194 -1.5434158471 0 5.2551974581 -1.935241501 -2.1946084985 0 4.7942115018 -2.8347513558 0.2384530709 0 3.4362386133 -2.1457316356 1.1408461468 0 4.8988526211 -1.1735346235 0.849939027 0 2.9171394066 1.8696412063 0.8323064949 0 -1.8731429734 2.7810016153 -0.013407401 0 1.9707561301 4.0837507609 1.425660996 0 -0.4376270907 4.5424262833 1.0027910197 0 -1.8103114354 -1.0924189671 2.1159649917 0 -0.6206972415 -1.6039384327 0.9985104604 0 -3.3820070309 -3.0904324912 -0.3975274214 0 -3.4961314655 -2.9336759409 -2.1738390937 0 -4.5298223468 -1.9228423034 -1.122559613 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8354,.5877,.602;-2.2973,-.4259,-.0169;2.889,-.1732,-.6276;-1.0761,.4034,-.7444;-2.5108,-1.4062,-1.2757;1.0953,-1.342,.0643;-1.596,-1.3573,1.1658;3.632,-1.4105,-.8851;1.0564,1.0651,.1392;-.2988,1.3415,-.0983;1.6438,-.2773,-.1419;4.6737,-1.0488,-1.9291;4.2245,-1.92,.4214;1.8667,2.0762,.6726;-.8298,2.5942,.2017;1.3347,3.3175,.999;-.0161,3.573,.7633;-3.5522,-2.3994,-1.2273;2.9213,-2.1379,-1.2826;4.1977,-.6619,-2.832;5.3578,-.2885,-1.5434;5.2552,-1.9352,-2.1946;4.7942,-2.8348,.2385;3.4362,-2.1457,1.1408;4.8989,-1.1735,.8499;2.9171,1.8696,.8323;-1.8731,2.781,-.0134;1.9708,4.0838,1.4257;-.4376,4.5424,1.0028;-1.8103,-1.0924,2.116;-.6207,-1.6039,.9985;-3.382,-3.0904,-.3975;-3.4961,-2.9337,-2.1738;-4.5298,-1.9228,-1.1226; 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 isocarbophos CONF62 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 32 31 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 526 A 508 A 508 804 526 76 76 1676.6834735699 34 34 34 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 -0.0363963190 0.000000 1.943237 0.000000 6.878084 5.228189 0.000000 3.075765 1.645629 4.008504 0.000000 3.042363 1.609713 5.576551 2.369672 0.000000 5.322053 3.515021 2.249932 2.900947 3.847571 0.000000 3.019172 1.660774 4.973266 2.649350 2.607755 2.908006 0.000000 7.871864 6.072863 1.466003 5.047422 6.155233 2.709463 5.616172 0.000000 4.936735 3.673450 2.340921 2.401239 4.564420 2.408586 3.735885 3.716396 0.000000 3.683178 2.669084 3.568885 1.379008 3.718756 3.028436 3.250222 4.862542 1.403348 0.000000 5.596688 3.945847 1.340602 2.867779 4.452050 1.215367 3.656891 2.406153 1.491975 2.529072 0.000000 9.027151 7.255283 2.376065 6.047571 7.223031 4.106687 6.998779 1.518469 4.672416 5.813087 3.601342 0.000000 8.442849 6.705024 2.436201 5.903656 6.964769 3.202064 5.894777 1.522390 4.361998 5.600680 3.110570 2.546679 0.000000 5.893565 4.906550 2.792063 3.669607 5.923288 3.556565 4.901221 4.207110 1.401237 2.413182 2.500366 4.941030 4.646663 0.000000 3.635951 3.364889 4.709162 2.399091 4.583921 4.383957 4.138958 6.093191 2.428967 1.393292 3.805571 6.935495 6.780261 2.785870 0.000000 5.859951 5.313758 4.152962 4.164527 6.501963 4.758359 5.519962 5.584042 2.426959 2.788713 3.784120 6.227969 6.009611 1.389394 2.417374 0.000000 4.850294 4.669443 4.940486 3.666495 5.930755 5.087350 5.192850 6.392262 2.798091 2.408694 4.289422 7.113671 6.947783 2.406954 1.391210 1.394766 0.000000 3.514097 2.633320 6.841336 3.770897 1.439864 4.938145 3.261823 7.260016 5.925234 5.084596 5.716606 8.365545 7.963931 7.280396 5.864274 7.843489 7.220508 0.000000 7.525488 5.636149 2.071224 4.767291 5.481144 2.404565 5.197108 1.091929 3.969703 4.886538 2.528861 2.162210 2.156275 4.763783 6.218298 6.122465 6.740056 6.478978 0.000000 8.825197 7.082705 2.609730 5.771133 6.926751 4.298390 7.073384 2.161152 4.655980 5.630782 3.729177 1.091600 3.488290 5.021236 6.714290 6.221662 6.972545 8.102753 2.491671 0.000000 9.480798 7.807013 2.635740 6.520175 7.952126 4.675898 7.539088 2.161160 4.813081 6.061618 3.969672 1.093075 2.794084 4.763447 7.045734 5.970991 7.007908 9.162105 3.070050 1.773633 0.000000 9.839949 8.003749 3.340505 6.903460 7.838041 4.770690 7.652789 2.150524 5.663793 6.780784 4.472643 1.092868 2.811806 5.982839 7.955240 7.291151 8.177787 8.872490 2.513953 1.773687 1.773813 0.000000 9.290572 7.493789 3.385793 6.775853 7.595834 3.992559 6.624017 2.154459 5.402776 6.594975 4.075596 2.811092 1.093115 5.733771 7.816954 7.099068 8.029535 8.485295 2.511398 3.808511 3.158517 2.634656 0.000000 7.787041 6.096835 2.705127 5.514834 6.461736 2.699046 5.093685 2.164155 4.120248 5.258048 2.889549 3.486978 1.090795 4.528498 6.445798 5.855196 6.690646 7.383115 2.477587 4.308716 3.787767 3.805020 1.770071 0.000000 8.913466 7.286600 2.687630 6.381902 7.712040 3.887495 6.505115 2.161366 4.503470 5.851541 3.518868 2.790897 1.093441 4.448161 6.887211 5.735393 6.833259 8.788487 3.064087 3.782856 2.592708 3.158552 1.773275 1.780178 0.000000 6.876982 5.760263 2.511097 4.536716 6.681130 3.771433 5.558105 3.770927 2.142475 3.389304 2.679501 4.384997 4.029781 1.082414 3.868092 2.151324 3.392616 8.019878 4.531383 4.634177 4.032186 5.394985 5.099742 4.060527 3.631586 0.000000 3.006635 3.234808 5.637620 2.612008 4.419587 5.081045 4.311920 6.973904 3.398490 2.134894 4.662450 7.822974 7.711618 3.867000 1.081552 3.406321 2.163171 5.579326 6.985209 7.526826 8.003103 8.821214 8.720879 7.334476 7.889464 4.949001 0.000000 6.827308 6.374471 4.814685 5.247611 7.584290 5.662041 6.511063 6.187585 3.406393 3.872115 4.645719 6.701009 6.490952 2.146691 3.399948 1.083403 2.155694 8.920300 6.851817 6.753373 6.277269 7.753849 7.566177 6.405873 6.045184 2.479918 4.306232 0.000000 5.229289 5.402054 5.996851 4.537819 6.698948 6.152831 6.014550 7.454091 3.881985 3.387837 5.373284 8.123043 7.989727 3.391350 2.142631 2.154438 1.083910 7.928566 7.818716 7.954671 7.962925 9.197380 9.076293 7.730288 7.821355 4.292703 2.489173 2.487873 0.000000 3.035706 2.287077 5.518664 3.310307 3.477469 3.565680 1.009401 6.223092 4.096395 3.620972 4.206362 7.642456 6.322564 5.063955 4.268158 5.530438 5.178326 3.989927 5.918735 7.795117 8.088244 8.319424 7.083819 5.439358 6.828051 5.724541 4.420584 6.447149 5.905497 0.000000 3.910806 2.286886 4.124213 2.697125 2.963746 1.971276 1.019818 4.655239 3.267220 3.159465 2.861579 6.075357 4.889628 4.453826 4.278238 5.295648 5.217426 3.765695 4.246682 6.227131 6.628322 6.695663 5.604804 4.095428 5.538299 4.960813 4.671220 6.264814 6.149092 1.710421 0.000000 3.838358 2.901956 6.920139 4.200521 2.089712 4.828714 2.938996 7.228880 6.103736 5.407186 5.765243 8.450380 7.739443 7.442299 6.260074 8.078300 7.555026 1.093171 6.436003 8.323244 9.249260 8.897487 8.204901 7.053193 8.590885 8.111354 6.074369 9.134823 8.300048 3.574903 3.432698 0.000000 4.496700 3.518309 7.126043 4.363022 2.027473 5.350135 4.153166 7.402129 6.485784 5.727821 6.132220 8.388055 8.207952 7.871508 6.581088 8.513572 7.941949 1.088394 6.527687 8.049175 9.262138 8.808125 8.634739 7.724361 9.094894 8.557968 6.321321 9.596225 8.679720 4.963329 4.483316 1.786863 0.000000 3.123953 2.906475 7.638377 4.181220 2.089699 5.778235 3.763487 8.181362 6.459510 5.441181 6.463995 9.280085 8.889395 7.754358 5.987330 8.145834 7.357635 1.092621 7.455926 8.982306 10.030653 9.843579 9.466865 8.284372 9.661890 8.582638 5.514917 9.210326 7.941214 4.309685 4.458912 1.790648 1.787593 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.884,.461,.2967;-2.2589,-.5808,.0737;2.9389,-.1655,-.3059;-1.0317,.0907,-.7929;-2.336,-1.8864,-.8648;1.1602,-1.2101,.5925;-1.5977,-1.095,1.5077;3.7574,-1.3732,-.1618;.9991,1.1135,-.0209;-.348,1.2217,-.3989;1.6693,-.2118,.1222;4.8508,-1.25,-1.2082;4.2811,-1.4558,1.2653;1.72,2.285,.2463;-.959,2.4702,-.4954;1.1067,3.5298,.1783;-.2351,3.6188,-.192;-3.3287,-2.8931,-.5922;3.1124,-2.2283,-.3739;4.4208,-1.164,-2.2079;5.4684,-.3684,-1.0182;5.4918,-2.1347,-1.18;4.906,-2.3453,1.3801;3.4564,-1.5229,1.9761;4.8867,-.5762,1.4998;2.7655,2.2017,.5138;-1.9926,2.5195,-.8101;1.6733,4.4254,.4033;-.719,4.5863,-.2603;-1.8906,-.5894,2.3309;-.6022,-1.3133,1.4696;-3.1835,-3.3112,.4073;-3.1806,-3.6662,-1.3439;-4.3332,-2.4723,-.6793; 0.5049362 0.2297968 0.1729090 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= 508 RedAO= T EigKep= 1.38D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.61D-07 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 518 519 520 520 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.39996258573 -1524.39996258566 0.000000000065 -1524.39996259 2 1.520196358535e+03 -6.945988171221e+03 2.224744772850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2359 292.70 0.0101 0.000 75 77 0.18933 76 77 0.67809 -1524.24429727 2 Singlet-A 4.2808 289.63 0.0020 0.000 75 77 0.67914 76 77 -0.19111 3 Singlet-A 4.7609 260.42 0.0409 0.000 73 77 0.10889 73 78 0.21149 74 77 0.64319 4 Singlet-A 5.0221 246.88 0.0068 0.000 76 78 0.69801 5 Singlet-A 5.0601 245.02 0.0353 0.000 71 77 -0.12601 72 77 0.21321 73 77 0.22682 75 78 0.60166 6 Singlet-A 5.0899 243.59 0.0259 0.000 71 77 -0.22284 72 77 0.36506 73 77 0.38800 74 78 -0.11711 75 78 -0.35429 7 Singlet-A 5.4426 227.80 0.0854 0.000 71 77 0.31926 72 77 -0.32708 73 77 0.38437 74 77 -0.16504 74 78 -0.31078 8 Singlet-A 5.6814 218.23 0.0261 0.000 76 79 0.56415 76 80 -0.39137 9 Singlet-A 5.7538 215.48 0.0241 0.000 75 79 0.55932 75 80 -0.39373 10 Singlet-A 5.8309 212.63 0.0213 0.000 71 77 0.52018 72 77 0.41745 73 77 -0.12275 73 78 0.16691 PT7872.600S 2024-09-24T20:34:20.000 -88.79960 -77.19098 -19.18118 -19.16688 -19.15276 -19.12975 -14.31881 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0.16158 0.16444 0.16880 0.17175 0.17285 0.18107 0.18292 0.18628 0.18786 0.19422 0.19500 0.19697 0.20166 0.20542 0.20591 0.21320 0.21721 0.21896 0.22309 0.22887 0.23015 0.23163 0.23955 0.24119 0.24606 0.25190 0.25286 0.25454 0.26271 0.26383 0.26782 0.27145 0.27241 0.27717 0.28124 0.28544 0.28652 0.29538 0.29887 0.30135 0.30577 0.31433 0.31977 0.32917 0.33105 0.33573 0.33937 0.33992 0.34378 0.34739 0.35795 0.36020 0.36835 0.37504 0.38233 0.38546 0.39297 0.39348 0.40097 0.40830 0.41496 0.42111 0.42823 0.43164 0.44319 0.44669 0.45631 0.46232 0.48008 0.48468 0.48805 0.49470 0.50102 0.51062 0.51665 0.52456 0.53380 0.54768 0.54987 0.55169 0.55525 0.56022 0.56681 0.58093 0.58629 0.59504 0.60041 0.60468 0.61830 0.62892 0.63667 0.64002 0.64745 0.65123 0.65592 0.66410 0.67055 0.67408 0.67769 0.68297 0.68715 0.69723 0.70360 0.70964 0.71389 0.71844 0.72947 0.73269 0.74197 0.75123 0.76601 0.77483 0.78787 0.79092 0.80187 0.80325 0.81285 0.82678 0.83363 0.83911 0.84658 0.85149 0.86038 0.86323 0.87464 0.87631 0.88592 0.90524 0.91374 0.92207 0.92909 0.93603 0.94577 0.95387 0.96291 0.97559 0.98680 1.00034 1.01165 1.01956 1.03151 1.03284 1.04453 1.04886 1.06361 1.06979 1.09870 1.10905 1.12203 1.12721 1.13718 1.14871 1.16514 1.17759 1.19155 1.20700 1.21838 1.23375 1.25173 1.26181 1.27716 1.29636 1.30227 1.30925 1.32347 1.33884 1.34506 1.37089 1.39465 1.40738 1.41334 1.43964 1.44344 1.44646 1.45137 1.46437 1.47269 1.48132 1.49612 1.50950 1.51450 1.52671 1.53776 1.54849 1.55172 1.55526 1.56231 1.56649 1.57343 1.57491 1.58177 1.58683 1.59651 1.62216 1.63478 1.64132 1.65197 1.65631 1.67114 1.67637 1.67925 1.69688 1.70321 1.70895 1.71982 1.73132 1.74404 1.75372 1.76337 1.77314 1.77999 1.78580 1.80802 1.81273 1.81673 1.82681 1.84592 1.86737 1.88518 1.89050 1.90344 1.91341 1.92120 1.93314 1.93823 1.94530 1.95381 1.97164 1.98063 1.99238 2.00402 2.00665 2.01147 2.02327 2.03666 2.05288 2.06337 2.07892 2.09962 2.11100 2.12758 2.13084 2.15338 2.18702 2.22361 2.25003 2.26041 2.27621 2.30914 2.32839 2.35249 2.37302 2.38532 2.40148 2.43208 2.45464 2.45943 2.46492 2.47429 2.48644 2.49242 2.50318 2.51256 2.51477 2.52524 2.54317 2.56085 2.56931 2.57563 2.58897 2.59470 2.61813 2.62583 2.65871 2.66533 2.68554 2.68974 2.70056 2.70096 2.71706 2.72245 2.72820 2.75449 2.75964 2.77988 2.78628 2.79804 2.81588 2.81882 2.83670 2.85500 2.86236 2.86859 2.88897 2.89358 2.90686 2.92551 2.94055 2.95943 2.97960 3.00068 3.02487 3.03559 3.04669 3.06503 3.08733 3.09491 3.09987 3.11880 3.13167 3.14657 3.15272 3.20566 3.22667 3.23083 3.30735 3.33232 3.34989 3.37447 3.39263 3.39577 3.43134 3.53083 3.54089 3.57684 3.62916 3.68683 3.77009 3.77514 3.78081 3.79126 3.80927 3.82985 3.83732 3.96302 3.98749 4.02087 4.03330 4.04910 4.10327 4.15708 4.17360 4.19593 4.27800 4.30439 4.34246 4.74726 4.83149 5.03066 5.07801 5.09731 5.10243 5.11642 5.20931 5.32594 5.36362 5.48935 5.62452 5.69172 5.90373 7.21026 7.96402 13.96604 13.98648 14.04768 17.37044 17.39770 17.49163 23.58903 23.79931 23.84828 23.90696 23.92674 23.94727 23.95569 23.96385 24.03918 24.08003 24.17470 35.57487 49.89705 49.91160 49.95646 50.00642 163.32509 189.15755 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 S P O O O O N 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 H H -0.244591 0.177835 0.113730 -0.125721 -0.109008 -0.273842 -0.657345 -0.195062 1.247880 -0.600738 -0.687701 -0.492569 -0.256881 -0.035547 0.006263 -0.339307 -0.096604 -0.255908 0.182526 0.154866 0.152134 0.147248 0.146088 0.163955 0.147796 0.141275 0.171535 0.131113 0.137603 0.294528 0.345920 0.168821 0.162281 0.177423 -0.00000 4.7254 -0.2785 1.1138 4.8629 -119.0267 -107.7180 -122.9296 3.1118 1.6528 1.4003 -2.4686 8.8401 -6.3715 3.1118 1.6528 1.4003 107.4693 -2.0392 8.1120 -9.5199 -55.5043 -7.7003 2.1377 -15.1873 -8.8894 4.2681 -5587.5229 -2203.9835 -497.8824 28.3635 59.4028 71.2537 32.9698 -15.4583 3.0600 -1188.7621 -1037.3229 -527.6786 32.4040 42.5011 -1.1818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum isocarbophos CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.3999626 RMSD=2.635e-10 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.8353689648 0.5876569968 0.6020295625 0 -2.2972614535 -0.4258806468 -0.0169500735 0 2.88898911 -0.1732456092 -0.6276353113 0 -1.0761026552 0.4034006008 -0.7443833834 0 -2.5107978128 -1.4062011403 -1.2757385668 0 1.0952957866 -1.3420249888 0.0643272322 0 -1.5959907279 -1.3572716695 1.1658014787 0 3.6320278298 -1.410478899 -0.8851441017 0 1.0563760845 1.0650837726 0.1391646201 0 -0.2988345293 1.3415145139 -0.0982723971 0 1.6438051675 -0.2772658745 -0.1419288582 0 4.6737421123 -1.0488110699 -1.9290673425 0 4.2244601293 -1.919979079 0.4214186419 0 1.8666855823 2.0761799085 0.6725943498 0 -0.8297894455 2.5942476555 0.201743865 0 1.3346861332 3.317480231 0.9990386038 0 -0.0160627283 3.5729946113 0.7633214562 0 -3.5521824161 -2.3993662708 -1.2272806393 0 2.9212817146 -2.1379135762 -1.2826218846 0 4.1977016206 -0.66189554 -2.8319913535 0 5.3578335473 -0.2884786194 -1.5434158471 0 5.2551974581 -1.935241501 -2.1946084985 0 4.7942115018 -2.8347513558 0.2384530709 0 3.4362386133 -2.1457316356 1.1408461468 0 4.8988526211 -1.1735346235 0.849939027 0 2.9171394066 1.8696412063 0.8323064949 0 -1.8731429734 2.7810016153 -0.013407401 0 1.9707561301 4.0837507609 1.425660996 0 -0.4376270907 4.5424262833 1.0027910197 0 -1.8103114354 -1.0924189671 2.1159649917 0 -0.6206972415 -1.6039384327 0.9985104604 0 -3.3820070309 -3.0904324912 -0.3975274214 0 -3.4961314655 -2.9336759409 -2.1738390937 0 -4.5298223468 -1.9228423034 -1.122559613 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8354,.5877,.602;-2.2973,-.4259,-.0169;2.889,-.1732,-.6276;-1.0761,.4034,-.7444;-2.5108,-1.4062,-1.2757;1.0953,-1.342,.0643;-1.596,-1.3573,1.1658;3.632,-1.4105,-.8851;1.0564,1.0651,.1392;-.2988,1.3415,-.0983;1.6438,-.2773,-.1419;4.6737,-1.0488,-1.9291;4.2245,-1.92,.4214;1.8667,2.0762,.6726;-.8298,2.5942,.2017;1.3347,3.3175,.999;-.0161,3.573,.7633;-3.5522,-2.3994,-1.2273;2.9213,-2.1379,-1.2826;4.1977,-.6619,-2.832;5.3578,-.2885,-1.5434;5.2552,-1.9352,-2.1946;4.7942,-2.8348,.2385;3.4362,-2.1457,1.1408;4.8989,-1.1735,.8499;2.9171,1.8696,.8323;-1.8731,2.781,-.0134;1.9708,4.0838,1.4257;-.4376,4.5424,1.0028;-1.8103,-1.0924,2.116;-.6207,-1.6039,.9985;-3.382,-3.0904,-.3975;-3.4961,-2.9337,-2.1738;-4.5298,-1.9228,-1.1226; 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 isocarbophos CONF62 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 32 31 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 970 A 862 A 862 1248 970 76 76 1676.6834735699 34 34 34 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 -0.0363963190 0.000000 1.943237 0.000000 6.878084 5.228189 0.000000 3.075765 1.645629 4.008504 0.000000 3.042363 1.609713 5.576551 2.369672 0.000000 5.322053 3.515021 2.249932 2.900947 3.847571 0.000000 3.019172 1.660774 4.973266 2.649350 2.607755 2.908006 0.000000 7.871864 6.072863 1.466003 5.047422 6.155233 2.709463 5.616172 0.000000 4.936735 3.673450 2.340921 2.401239 4.564420 2.408586 3.735885 3.716396 0.000000 3.683178 2.669084 3.568885 1.379008 3.718756 3.028436 3.250222 4.862542 1.403348 0.000000 5.596688 3.945847 1.340602 2.867779 4.452050 1.215367 3.656891 2.406153 1.491975 2.529072 0.000000 9.027151 7.255283 2.376065 6.047571 7.223031 4.106687 6.998779 1.518469 4.672416 5.813087 3.601342 0.000000 8.442849 6.705024 2.436201 5.903656 6.964769 3.202064 5.894777 1.522390 4.361998 5.600680 3.110570 2.546679 0.000000 5.893565 4.906550 2.792063 3.669607 5.923288 3.556565 4.901221 4.207110 1.401237 2.413182 2.500366 4.941030 4.646663 0.000000 3.635951 3.364889 4.709162 2.399091 4.583921 4.383957 4.138958 6.093191 2.428967 1.393292 3.805571 6.935495 6.780261 2.785870 0.000000 5.859951 5.313758 4.152962 4.164527 6.501963 4.758359 5.519962 5.584042 2.426959 2.788713 3.784120 6.227969 6.009611 1.389394 2.417374 0.000000 4.850294 4.669443 4.940486 3.666495 5.930755 5.087350 5.192850 6.392262 2.798091 2.408694 4.289422 7.113671 6.947783 2.406954 1.391210 1.394766 0.000000 3.514097 2.633320 6.841336 3.770897 1.439864 4.938145 3.261823 7.260016 5.925234 5.084596 5.716606 8.365545 7.963931 7.280396 5.864274 7.843489 7.220508 0.000000 7.525488 5.636149 2.071224 4.767291 5.481144 2.404565 5.197108 1.091929 3.969703 4.886538 2.528861 2.162210 2.156275 4.763783 6.218298 6.122465 6.740056 6.478978 0.000000 8.825197 7.082705 2.609730 5.771133 6.926751 4.298390 7.073384 2.161152 4.655980 5.630782 3.729177 1.091600 3.488290 5.021236 6.714290 6.221662 6.972545 8.102753 2.491671 0.000000 9.480798 7.807013 2.635740 6.520175 7.952126 4.675898 7.539088 2.161160 4.813081 6.061618 3.969672 1.093075 2.794084 4.763447 7.045734 5.970991 7.007908 9.162105 3.070050 1.773633 0.000000 9.839949 8.003749 3.340505 6.903460 7.838041 4.770690 7.652789 2.150524 5.663793 6.780784 4.472643 1.092868 2.811806 5.982839 7.955240 7.291151 8.177787 8.872490 2.513953 1.773687 1.773813 0.000000 9.290572 7.493789 3.385793 6.775853 7.595834 3.992559 6.624017 2.154459 5.402776 6.594975 4.075596 2.811092 1.093115 5.733771 7.816954 7.099068 8.029535 8.485295 2.511398 3.808511 3.158517 2.634656 0.000000 7.787041 6.096835 2.705127 5.514834 6.461736 2.699046 5.093685 2.164155 4.120248 5.258048 2.889549 3.486978 1.090795 4.528498 6.445798 5.855196 6.690646 7.383115 2.477587 4.308716 3.787767 3.805020 1.770071 0.000000 8.913466 7.286600 2.687630 6.381902 7.712040 3.887495 6.505115 2.161366 4.503470 5.851541 3.518868 2.790897 1.093441 4.448161 6.887211 5.735393 6.833259 8.788487 3.064087 3.782856 2.592708 3.158552 1.773275 1.780178 0.000000 6.876982 5.760263 2.511097 4.536716 6.681130 3.771433 5.558105 3.770927 2.142475 3.389304 2.679501 4.384997 4.029781 1.082414 3.868092 2.151324 3.392616 8.019878 4.531383 4.634177 4.032186 5.394985 5.099742 4.060527 3.631586 0.000000 3.006635 3.234808 5.637620 2.612008 4.419587 5.081045 4.311920 6.973904 3.398490 2.134894 4.662450 7.822974 7.711618 3.867000 1.081552 3.406321 2.163171 5.579326 6.985209 7.526826 8.003103 8.821214 8.720879 7.334476 7.889464 4.949001 0.000000 6.827308 6.374471 4.814685 5.247611 7.584290 5.662041 6.511063 6.187585 3.406393 3.872115 4.645719 6.701009 6.490952 2.146691 3.399948 1.083403 2.155694 8.920300 6.851817 6.753373 6.277269 7.753849 7.566177 6.405873 6.045184 2.479918 4.306232 0.000000 5.229289 5.402054 5.996851 4.537819 6.698948 6.152831 6.014550 7.454091 3.881985 3.387837 5.373284 8.123043 7.989727 3.391350 2.142631 2.154438 1.083910 7.928566 7.818716 7.954671 7.962925 9.197380 9.076293 7.730288 7.821355 4.292703 2.489173 2.487873 0.000000 3.035706 2.287077 5.518664 3.310307 3.477469 3.565680 1.009401 6.223092 4.096395 3.620972 4.206362 7.642456 6.322564 5.063955 4.268158 5.530438 5.178326 3.989927 5.918735 7.795117 8.088244 8.319424 7.083819 5.439358 6.828051 5.724541 4.420584 6.447149 5.905497 0.000000 3.910806 2.286886 4.124213 2.697125 2.963746 1.971276 1.019818 4.655239 3.267220 3.159465 2.861579 6.075357 4.889628 4.453826 4.278238 5.295648 5.217426 3.765695 4.246682 6.227131 6.628322 6.695663 5.604804 4.095428 5.538299 4.960813 4.671220 6.264814 6.149092 1.710421 0.000000 3.838358 2.901956 6.920139 4.200521 2.089712 4.828714 2.938996 7.228880 6.103736 5.407186 5.765243 8.450380 7.739443 7.442299 6.260074 8.078300 7.555026 1.093171 6.436003 8.323244 9.249260 8.897487 8.204901 7.053193 8.590885 8.111354 6.074369 9.134823 8.300048 3.574903 3.432698 0.000000 4.496700 3.518309 7.126043 4.363022 2.027473 5.350135 4.153166 7.402129 6.485784 5.727821 6.132220 8.388055 8.207952 7.871508 6.581088 8.513572 7.941949 1.088394 6.527687 8.049175 9.262138 8.808125 8.634739 7.724361 9.094894 8.557968 6.321321 9.596225 8.679720 4.963329 4.483316 1.786863 0.000000 3.123953 2.906475 7.638377 4.181220 2.089699 5.778235 3.763487 8.181362 6.459510 5.441181 6.463995 9.280085 8.889395 7.754358 5.987330 8.145834 7.357635 1.092621 7.455926 8.982306 10.030653 9.843579 9.466865 8.284372 9.661890 8.582638 5.514917 9.210326 7.941214 4.309685 4.458912 1.790648 1.787593 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.884,.461,.2967;-2.2589,-.5808,.0737;2.9389,-.1655,-.3059;-1.0317,.0907,-.7929;-2.336,-1.8864,-.8648;1.1602,-1.2101,.5925;-1.5977,-1.095,1.5077;3.7574,-1.3732,-.1618;.9991,1.1135,-.0209;-.348,1.2217,-.3989;1.6693,-.2118,.1222;4.8508,-1.25,-1.2082;4.2811,-1.4558,1.2653;1.72,2.285,.2463;-.959,2.4702,-.4954;1.1067,3.5298,.1783;-.2351,3.6188,-.192;-3.3287,-2.8931,-.5922;3.1124,-2.2283,-.3739;4.4208,-1.164,-2.2079;5.4684,-.3684,-1.0182;5.4918,-2.1347,-1.18;4.906,-2.3453,1.3801;3.4564,-1.5229,1.9761;4.8867,-.5762,1.4998;2.7655,2.2017,.5138;-1.9926,2.5195,-.8101;1.6733,4.4254,.4033;-.719,4.5863,-.2603;-1.8906,-.5894,2.3309;-.6022,-1.3133,1.4696;-3.1835,-3.3112,.4073;-3.1806,-3.6662,-1.3439;-4.3332,-2.4723,-.6793; 0.5049362 0.2297968 0.1729090 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= 862 RedAO= T EigKep= 1.11D-06 NBF= 862 NBsUse= 860 1.00D-06 EigRej= 8.89D-07 NBFU= 860 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= 950 946 946 950 950 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40478835029 -1524.49018575858 -0.085397408293 -1524.48675839299 0.003427365592 -1524.49249486670 -0.005736473712 -1524.49257670321 -0.000081836507 -1524.49260481817 -0.000028114959 -1524.49260618426 -0.000001366099 -1524.49260635582 -0.000000171553 -1524.49260637728 -0.000000021459 -1524.49260637982 -0.000000002547 -1524.49260638006 -0.000000000237 -1524.49260638013 -0.000000000066 -1524.49260638 12 1.519851597765e+03 -6.946351038348e+03 2.225359756952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322722300 LenY= 11321780430 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. PT8082.100S 2024-09-24T20:52:16.000 -88.79636 -77.17638 -19.18046 -19.16583 -19.15194 -19.12760 -14.31457 -10.32098 -10.26046 -10.24665 -10.22402 -10.20720 -10.19793 -10.19522 -10.18976 -10.18771 -10.17631 -10.17559 -7.88384 -6.65392 -5.84731 -5.84126 -5.84081 -4.81721 -4.81592 -4.81402 -1.12143 -1.08774 -1.04426 -1.03412 -0.89339 -0.87658 -0.81744 -0.77957 -0.76875 -0.72986 -0.71114 -0.69731 -0.67523 -0.63911 -0.62649 -0.58566 -0.57247 -0.55006 -0.53272 -0.52469 -0.50778 -0.50289 -0.49203 -0.48553 -0.47382 -0.46546 -0.46023 -0.45325 -0.45060 -0.44082 -0.42720 -0.41539 -0.40860 -0.40664 -0.39458 -0.38308 -0.38121 -0.37420 -0.37131 -0.35358 -0.35183 -0.34051 -0.32211 -0.31495 -0.30257 -0.29770 -0.27683 -0.26231 -0.23994 -0.23758 -0.06025 -0.02940 -0.00777 0.00429 0.00518 0.01422 0.01807 0.01842 0.02286 0.02785 0.03450 0.03500 0.04061 0.04256 0.04838 0.05010 0.05299 0.05532 0.05923 0.06477 0.06713 0.07131 0.07507 0.07677 0.08221 0.08577 0.08992 0.09374 0.09802 0.09979 0.10371 0.10617 0.10965 0.11576 0.11891 0.11949 0.12418 0.12562 0.13246 0.13560 0.13986 0.14277 0.14562 0.14660 0.15137 0.15749 0.15957 0.16518 0.16688 0.16948 0.17582 0.17922 0.18113 0.18304 0.18827 0.19172 0.19312 0.19649 0.19873 0.20091 0.20563 0.20943 0.21289 0.21816 0.22132 0.22283 0.22442 0.22760 0.23361 0.23627 0.24210 0.24359 0.24812 0.25286 0.25498 0.25617 0.26103 0.26293 0.26472 0.26850 0.27103 0.27631 0.27694 0.28088 0.28413 0.28892 0.29606 0.30040 0.30158 0.30855 0.31224 0.31564 0.31747 0.31922 0.32402 0.33046 0.33090 0.33760 0.33903 0.34308 0.34796 0.35424 0.35609 0.35744 0.36240 0.36777 0.37102 0.37543 0.37806 0.38191 0.39221 0.39440 0.39719 0.40138 0.40451 0.41068 0.41335 0.42151 0.42884 0.42994 0.43329 0.44032 0.44503 0.45081 0.45270 0.45820 0.46022 0.46427 0.47231 0.47495 0.47919 0.48431 0.48733 0.49091 0.49357 0.50272 0.50760 0.51439 0.52586 0.52808 0.53124 0.53305 0.54202 0.54685 0.54768 0.55609 0.55794 0.56439 0.56544 0.56952 0.57176 0.57643 0.58154 0.58935 0.59105 0.59649 0.60507 0.61009 0.61433 0.61478 0.62192 0.62889 0.63128 0.63467 0.63948 0.64320 0.64974 0.65399 0.65957 0.66154 0.67000 0.67222 0.67685 0.68156 0.68555 0.69278 0.69646 0.70376 0.70787 0.71536 0.71737 0.72815 0.73309 0.73722 0.74134 0.74758 0.75370 0.75470 0.76251 0.76611 0.77195 0.78309 0.79108 0.79612 0.80404 0.80987 0.81775 0.82289 0.82669 0.84228 0.84411 0.85070 0.85724 0.85879 0.86710 0.86895 0.87257 0.88260 0.88858 0.89303 0.90673 0.90937 0.92084 0.92327 0.92937 0.93648 0.94349 0.94877 0.95656 0.96227 0.97038 0.97808 0.98693 0.98795 0.99699 1.01051 1.01078 1.01425 1.02138 1.02697 1.03182 1.04288 1.05061 1.05504 1.06329 1.06582 1.07033 1.07475 1.07882 1.08073 1.08505 1.09602 1.09844 1.10361 1.11210 1.11499 1.12181 1.12667 1.13007 1.13340 1.13482 1.14324 1.14451 1.15325 1.15660 1.16364 1.17022 1.17063 1.17535 1.18077 1.18836 1.19204 1.19760 1.20185 1.20965 1.21181 1.21617 1.21799 1.22612 1.23754 1.24452 1.24833 1.25217 1.25474 1.25810 1.26552 1.26645 1.27279 1.28447 1.29115 1.29492 1.29815 1.30403 1.31329 1.31396 1.32310 1.32730 1.33228 1.34030 1.34487 1.34859 1.35328 1.35532 1.36467 1.36592 1.38340 1.38519 1.38743 1.39959 1.40106 1.40592 1.41529 1.41785 1.42157 1.42886 1.43102 1.44483 1.44683 1.45401 1.46466 1.46792 1.47252 1.47362 1.48734 1.49008 1.49933 1.50639 1.51069 1.51784 1.52322 1.53185 1.54585 1.54930 1.55834 1.56804 1.57360 1.58663 1.60535 1.61620 1.61813 1.63502 1.64341 1.64932 1.65507 1.66688 1.67970 1.68495 1.70059 1.71776 1.72285 1.72736 1.73354 1.74215 1.75022 1.75150 1.76702 1.76864 1.78720 1.81187 1.81539 1.83016 1.83987 1.85083 1.86771 1.88473 1.88505 1.89891 1.91320 1.92191 1.93387 1.93827 1.94166 1.95812 1.96580 1.96884 1.97103 1.98598 1.99714 2.01104 2.01792 2.02964 2.03160 2.03499 2.04757 2.05653 2.06987 2.07473 2.07586 2.08518 2.08966 2.09719 2.11196 2.11480 2.13264 2.13657 2.14677 2.15811 2.16804 2.17732 2.18778 2.20303 2.22621 2.23232 2.25693 2.26439 2.27847 2.29063 2.29762 2.32040 2.32477 2.33593 2.36318 2.37676 2.40600 2.40796 2.42617 2.43709 2.44292 2.45205 2.46743 2.47023 2.48583 2.50830 2.51988 2.53744 2.56291 2.57789 2.60005 2.64038 2.65349 2.66969 2.70096 2.71171 2.72516 2.72826 2.74083 2.76174 2.76402 2.77132 2.78367 2.79369 2.80141 2.80650 2.80896 2.82067 2.84706 2.85951 2.86594 2.86861 2.87965 2.88532 2.89196 2.90136 2.91247 2.91978 2.92650 2.93271 2.93839 2.94268 2.95852 2.97173 2.99908 3.00630 3.01176 3.01908 3.02902 3.04925 3.05372 3.06023 3.06558 3.07086 3.08523 3.10171 3.11158 3.13043 3.14093 3.15100 3.16394 3.17681 3.18461 3.19347 3.20453 3.22203 3.23671 3.24594 3.25155 3.25341 3.26700 3.29047 3.29846 3.30261 3.30549 3.31535 3.32236 3.34096 3.34608 3.35187 3.35894 3.37433 3.39169 3.40765 3.41588 3.42348 3.43968 3.44275 3.45887 3.46800 3.47207 3.48632 3.51056 3.52931 3.53590 3.54242 3.55174 3.56344 3.57346 3.58485 3.59086 3.61044 3.62151 3.62993 3.64311 3.65522 3.66077 3.67059 3.67358 3.69206 3.71131 3.71891 3.73333 3.73784 3.75411 3.76690 3.77944 3.79042 3.79091 3.80563 3.81155 3.82881 3.84517 3.85245 3.85692 3.86130 3.87264 3.89355 3.90805 3.91698 3.95825 3.97080 3.99468 4.00251 4.01706 4.03725 4.05726 4.06780 4.10504 4.11552 4.14068 4.14881 4.15340 4.17861 4.20374 4.20648 4.21532 4.22187 4.24527 4.25431 4.26241 4.27103 4.27695 4.28980 4.30167 4.30729 4.31708 4.32136 4.32362 4.33078 4.33532 4.34853 4.35787 4.36299 4.36503 4.39123 4.39734 4.41396 4.41925 4.43635 4.44018 4.46494 4.47042 4.47828 4.48933 4.49625 4.51116 4.51547 4.52107 4.52692 4.53593 4.54461 4.56425 4.57167 4.57410 4.58558 4.59271 4.63471 4.65461 4.65785 4.67754 4.69840 4.72236 4.72609 4.73405 4.74817 4.75944 4.76962 4.77210 4.78842 4.82265 4.83903 4.86826 4.88407 4.90925 4.91775 4.95638 4.98353 5.04558 5.08171 5.08994 5.12697 5.13529 5.16225 5.18975 5.20034 5.22096 5.25223 5.27739 5.28426 5.29481 5.31934 5.34255 5.35974 5.42411 5.44004 5.44761 5.47660 5.48527 5.49591 5.54953 5.58178 5.59885 5.60346 5.61713 5.62702 5.63533 5.66503 5.68621 5.71197 5.74365 5.75976 5.76796 5.78093 5.78488 5.78853 5.81004 5.82095 5.83843 5.84032 5.85167 5.88263 5.92916 5.95531 5.99865 6.03040 6.03570 6.08498 6.13419 6.16879 6.28430 6.30042 6.33410 6.34686 6.40266 6.45872 6.53400 6.63754 6.77866 7.00352 7.08016 7.09156 7.12875 7.14924 7.16050 7.16860 7.23284 7.24283 7.27119 7.27877 7.28163 7.29033 7.30098 7.33299 7.34029 7.35680 7.38887 7.41886 7.42882 7.44346 7.48669 7.49392 7.51741 7.52849 7.57542 7.60178 7.65222 7.66614 7.69603 7.71008 7.77501 7.85214 7.88659 7.91983 7.93293 7.94055 7.94709 7.96280 7.97765 7.98005 8.02422 8.07370 8.10996 8.11434 8.15447 8.16039 8.18048 8.23169 8.28148 8.33200 8.35311 8.38731 8.47001 8.48232 8.51994 8.57013 8.80364 9.37562 10.28666 10.32245 10.55721 10.71916 10.95684 14.31926 14.35561 14.37063 14.41273 14.42060 14.43817 14.44275 14.46463 14.47289 14.48638 14.50357 14.53632 14.58472 14.62380 14.68990 14.72644 14.78382 14.81237 14.91505 14.96545 15.07063 15.08933 15.23833 17.52349 17.54902 17.80856 24.02966 24.23045 24.27785 24.40385 24.52539 24.93762 24.97405 25.11901 25.35579 25.40103 25.78080 35.73058 50.14501 50.24195 50.25581 50.49176 164.22921 189.33829 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 S P O O O O N 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 H H -0.711302 1.269977 -0.469165 -0.653635 -0.514107 -0.675020 -0.815001 0.144273 0.949955 -0.213796 0.383838 -0.390752 -0.405263 -0.376500 0.237620 -0.412723 0.010887 -0.123383 0.172290 0.141211 0.156675 0.154998 0.157873 0.167538 0.161412 0.146494 0.179382 0.137592 0.137217 0.217343 0.347262 0.164460 0.148719 0.173631 -0.00000 4.7196 -0.3466 0.9097 4.8190 -119.0157 -107.8180 -121.9097 2.9869 1.5969 1.4817 -2.7679 8.4298 -5.6619 2.9869 1.5969 1.4817 105.1721 -3.7080 7.3279 -9.5900 -53.4998 -7.6964 0.8111 -15.6122 -8.6916 4.0344 -5578.5559 -2216.8710 -495.7369 26.4871 55.4516 66.8445 31.8042 -14.2333 3.3171 -1195.8777 -1032.8102 -525.2406 31.2198 40.6816 0.3987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Single Point isocarbophos CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.4926064 RMSD=5.884e-09 Dipole=1.8601413,-0.3224109,0.1745806 Quadrupole=-1.5993429,4.6317249,-3.032382,2.3707381,1.8689319,3.5292349 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.8353689648 0.5876569968 0.6020295625 0 -2.2972614535 -0.4258806468 -0.0169500735 0 2.88898911 -0.1732456092 -0.6276353113 0 -1.0761026552 0.4034006008 -0.7443833834 0 -2.5107978128 -1.4062011403 -1.2757385668 0 1.0952957866 -1.3420249888 0.0643272322 0 -1.5959907279 -1.3572716695 1.1658014787 0 3.6320278298 -1.410478899 -0.8851441017 0 1.0563760845 1.0650837726 0.1391646201 0 -0.2988345293 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