Gaussian 16 GINC-GUADALIX ALCAMI Optimization Cyanophos CONF1 gas EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 63 63 406 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(C9H10NO3PS)] C1[X(C9H10NO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 233.13996099999986 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.855,.6147,-1.7783;1.8483,.012,.0317;.5524,-.8251,.5225;2.9994,-.9929,.4774;1.916,1.1173,1.1786;-5.9939,.4135,-.2485;-.7559,-.506,.3295;-1.6528,-1.5664,.375;-1.2076,.7925,.1293;-3.0044,-1.3318,.2278;-2.5622,1.0212,-.0245;-3.4696,-.0334,.0248;3.5303,-1.9742,-.407;2.8731,2.1697,1.111;-4.8661,.2137,-.1279;-1.2834,-2.5706,.5322;-.524,1.6282,.0964;-3.7029,-2.156,.2674;-2.9183,2.0299,-.1808;3.7161,-1.5572,-1.3978;2.8516,-2.8233,-.4963;4.4688,-2.312,.0261;2.8537,2.6602,.1365;3.879,1.7946,1.3051;2.6061,2.8872,1.8827; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461632/Gau-41443.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461632/" 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 Cyanophos CONF1 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 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 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 4 5 7 13 14 15 8 9 10 16 11 17 12 18 12 19 15 20 21 22 23 24 25 1.9077 1.6189 1.5917 1.5943 1.3605 1.4237 1.4242 1.1516 1.3896 1.3893 1.3797 1.0815 1.3824 1.0802 1.394 1.0811 1.3921 1.0811 1.4265 1.091 1.0907 1.0874 1.0912 1.0909 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 4 20 20 21 5 5 5 23 23 24 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 7 13 14 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 15 15 20 21 22 21 22 22 23 24 25 24 25 25 116.9872 117.5546 117.6039 99.6478 100.0396 101.8636 127.2671 122.0667 120.4444 115.9178 123.525 120.539 119.9342 119.5346 120.5301 119.2907 121.4513 119.2572 120.0553 119.9596 119.985 120.6259 119.5507 119.823 119.5534 120.2429 120.2035 111.3553 110.8192 106.7704 109.2173 109.4851 109.1395 111.2586 110.9229 106.797 109.2632 109.4452 109.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 6 6 15 15 12 12 19 19 -1 -2 180.0059 estimate D2E/DX2|estimate D2E/DX2 179.8315 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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 3 3 9 9 3 3 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 4 4 4 5 5 5 7 7 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 13 13 13 14 14 14 8 9 20 21 22 23 24 25 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 15 11 15 10 15 10 15 -47.3859 -175.2026 80.8004 -34.5931 92.8442 -164.6581 -47.5529 -175.3315 82.4815 156.5145 -25.0322 44.1962 -77.592 163.661 50.1052 -71.7469 169.4834 178.1649 -1.4652 -0.338 -179.9681 -178.3771 1.2964 0.0077 179.6811 0.411 -179.7346 -179.9625 -0.1082 0.2485 -179.9791 -179.4323 0.3402 -0.1573 -179.9975 179.9884 0.1482 -0.1752 179.6651 -179.947 -0.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 421 A 406 A 648 421 1224.8858944087 25 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= 406 RedAO= T EigKep= 1.34D-06 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Berny optimization. local minimum Step number 36 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00257 0.00356 0.00554 0.01504 0.01546 0.02174 0.02206 0.02244 0.02265 0.02276 0.02291 0.02309 0.02558 0.02757 0.05717 0.08322 0.10179 0.10283 0.10704 0.10725 0.12546 0.12983 0.13706 0.14111 0.14920 0.15825 0.15997 0.16019 0.16047 0.16054 0.16168 0.16276 0.16548 0.17879 0.18465 0.21561 0.22181 0.22505 0.22818 0.23741 0.25451 0.25928 0.27762 0.32553 0.34684 0.34704 0.34751 0.34998 0.35143 0.35658 0.35855 0.35871 0.35957 0.36216 0.39639 0.41485 0.42258 0.44092 0.44960 0.45741 0.47054 0.47835 0.48866 0.49045 0.51007 0.51934 0.57627 1.34766 -3.94055292e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.65429 3.07921 3.02764 3.02946 2.62488 2.72997 2.73080 2.18374 2.62806 2.63055 2.62409 2.04441 2.62379 2.04466 2.65067 2.04601 2.65146 2.04617 2.70303 2.06342 2.06388 2.05601 2.06312 2.06352 2.05612 2.02984 2.05417 2.05587 1.74845 1.74737 1.77477 2.14140 2.12474 2.12504 2.07529 2.08321 2.12384 2.08022 2.08376 2.11917 2.07901 2.08108 2.12307 2.09403 2.09882 2.09033 2.09467 2.09883 2.08968 2.09459 2.09486 2.09374 1.92656 1.91987 1.84653 1.92478 1.92549 1.91924 1.92605 1.92059 1.84593 1.92512 1.92480 1.91996 3.14059 3.14072 -0.92313 3.12627 1.31199 -0.81653 1.40111 -3.09009 -0.80836 -3.02620 1.46415 1.71174 -1.47326 0.93591 -1.19205 3.01900 0.92418 -1.20434 3.00582 3.09354 -0.05655 -0.00359 3.12950 -3.09536 0.05289 0.00157 -3.13336 0.00299 3.13997 -3.12992 0.00706 0.00102 3.14026 3.13578 -0.00816 -0.00047 -3.14019 -3.13748 0.00598 -0.00156 3.13817 -3.14081 -0.00109 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00006 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00007 0.00001 -0.00000 0.00001 0.00019 0.00019 0.00019 -0.00029 -0.00028 -0.00029 -0.00010 -0.00011 -0.00026 -0.00025 -0.00026 0.00007 0.00007 0.00007 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00005 0.00016 0.00014 0.00013 -0.00010 -0.00009 -0.00011 -0.00001 0.00001 -0.00000 -0.00012 -0.00014 -0.00004 -0.00004 -0.00003 0.00005 0.00004 0.00004 -0.00006 -0.00003 -0.00004 -0.00001 0.00001 0.00009 -0.00001 0.00007 0.00006 -0.00001 0.00004 -0.00003 0.00004 0.00000 -0.00005 -0.00009 -0.00004 -0.00002 0.00003 0.00006 -0.00001 -0.00004 0.00002 -0.00000 0.00001 -0.00002 -0.00003 0.00003 -0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00003 0.00004 -0.00007 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00012 0.00017 0.00014 0.00015 0.00009 0.00010 0.00008 -0.00030 -0.00027 -0.00029 -0.00022 -0.00026 -0.00030 -0.00030 -0.00029 0.00012 0.00011 0.00011 -0.00005 -0.00004 -0.00002 -0.00001 0.00002 0.00007 -0.00001 0.00003 0.00004 -0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00000 0.00001 0.00003 -0.00000 -0.00003 0.00001 -0.00001 3.65430 3.07919 3.02761 3.02949 2.62488 2.72995 2.73084 2.18374 2.62806 2.63055 2.62409 2.04441 2.62380 2.04466 2.65068 2.04601 2.65146 2.04617 2.70303 2.06342 2.06388 2.05602 2.06311 2.06352 2.05612 2.02984 2.05418 2.05588 1.74848 1.74734 1.77476 2.14144 2.12479 2.12497 2.07532 2.08318 2.12384 2.08023 2.08378 2.11914 2.07901 2.08110 2.12306 2.09402 2.09880 2.09035 2.09468 2.09882 2.08968 2.09459 2.09487 2.09372 1.92657 1.91985 1.84654 1.92479 1.92550 1.91924 1.92603 1.92059 1.84592 1.92514 1.92480 1.91997 3.14057 3.14084 -0.92296 3.12641 1.31214 -0.81644 1.40122 -3.09001 -0.80866 -3.02647 1.46385 1.71151 -1.47352 0.93560 -1.19235 3.01872 0.92430 -1.20423 3.00593 3.09350 -0.05659 -0.00360 3.12950 -3.09534 0.05296 0.00156 -3.13333 0.00302 3.13997 -3.12990 0.00705 0.00104 3.14027 3.13576 -0.00820 -0.00050 -3.14020 -3.13747 0.00602 -0.00156 3.13814 -3.14080 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000909 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.905494e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 4 5 7 13 14 15 8 9 10 16 11 17 12 18 12 19 15 20 21 22 23 24 25 1.9338 1.6294 1.6022 1.6031 1.389 1.4446 1.4451 1.1556 1.3907 1.392 1.3886 1.0819 1.3884 1.082 1.4027 1.0827 1.4031 1.0828 1.4304 1.0919 1.0922 1.088 1.0918 1.092 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 4 20 20 21 5 5 5 23 23 24 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 7 13 14 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 15 15 20 21 22 21 22 22 23 24 25 24 25 25 116.3012 117.6953 117.7928 100.179 100.117 101.6867 122.6934 121.7389 121.7559 118.9053 119.359 121.6873 119.1879 119.3909 121.4193 119.1186 119.2373 121.643 119.9789 120.2534 119.7672 120.0158 120.254 119.73 120.0111 120.0265 119.9623 110.384 110.0002 105.7986 110.282 110.3223 109.9645 110.3543 110.042 105.7638 110.3012 110.2828 110.0058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 6 15 12 19 -1 179.9426 -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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 3 3 9 9 3 3 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 4 4 4 5 5 5 7 7 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 7 7 13 13 13 14 14 14 8 9 20 21 22 23 24 25 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 15 11 15 10 15 10 -52.8915 179.1221 75.1714 -46.7837 80.2777 -177.0493 -46.3157 -173.3885 83.8894 98.0754 -84.4117 53.6236 -68.2993 172.9762 52.9515 -69.0035 172.2209 177.2471 -3.2401 -0.2054 179.3074 -177.3512 3.0304 0.09 -179.5284 0.1712 179.9071 -179.3314 0.4046 0.0583 179.9235 179.6672 -0.4676 -0.027 -179.9199 -179.7643 0.3429 -0.0893 179.8037 -179.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0234975239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.855,.6147,-1.7783;1.8483,.012,.0317;.5524,-.8251,.5225;2.9995,-.9929,.4774;1.916,1.1173,1.1786;-5.9939,.4135,-.2485;-.7559,-.506,.3295;-1.6528,-1.5664,.375;-1.2076,.7925,.1293;-3.0044,-1.3318,.2277;-2.5622,1.0212,-.0245;-3.4696,-.0334,.0248;3.5303,-1.9742,-.407;2.8731,2.1697,1.111;-4.8661,.2138,-.1279;-1.2834,-2.5706,.5322;-.524,1.6283,.0964;-3.7029,-2.156,.2674;-2.9183,2.0299,-.1808;3.7161,-1.5572,-1.3978;2.8516,-2.8233,-.4963;4.4688,-2.312,.0261;2.8537,2.6602,.1365;3.879,1.7946,1.3051;2.6061,2.8872,1.8827; 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1.0637276 0.2449435 0.2325612 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= 420 420 420 420 420 MxSgAt= 25 MxSgA2= 25. 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= 406 RedAO= T EigKep= 1.90D-06 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 25 MxSgA2= 25. 1 -2.43562854e+00 -3.23002979e-01 -5.63782931e-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 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000477351 0.004756046 -0.014530972 -0.000956284 -0.002279466 0.005588628 0.008114533 -0.005318797 0.002937734 0.003036279 0.003191546 0.005809896 -0.006114037 -0.002050812 0.003481791 -0.009470390 0.001624923 -0.001075445 -0.008611294 0.001101247 -0.000611666 0.001060179 -0.005133988 0.000931656 0.002370317 0.004969190 -0.000003533 -0.002496914 -0.005440171 0.000424124 -0.000465482 0.006107155 -0.000671321 -0.005892951 0.000974278 -0.000867958 0.006039707 -0.009893813 -0.006341497 0.008234459 0.010212706 0.001682761 0.006494694 -0.001111343 0.000770748 0.001564119 -0.000200437 0.000161339 0.001833584 -0.000864831 0.000354074 -0.000994842 -0.000748031 -0.000030740 -0.000660781 0.001103817 -0.000204047 0.000096203 0.001208316 -0.000322924 -0.002035862 -0.000647022 0.000725417 0.000693291 0.000297866 0.001422107 -0.001061062 -0.000043539 -0.001242739 0.000884957 -0.001898736 0.000401782 -0.001185074 0.000083894 0.001210783 0.014530972 0.004069634 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1369.24243148428 -1369.24243324665 -0.000001762371 -1369.24243324414 0.000000002512 -1369.24243326924 -0.000000025096 -1369.24243326987 -0.000000000634 -1369.24243327001 -0.000000000136 -1369.24243327004 -0.000000000037 -1369.24243327005 -0.000000000008 -1369.24243327002 0.000000000028 -1369.24243327 9 1.365687264452e+03 -5.670493726091e+03 1.714678368560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549384758 LenY= 7549207076 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) PT34089.400S 2024-08-23T07:13:13.000 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.140991 0.098689 -0.098119 -0.099484 -0.160596 -0.192149 -0.441550 -0.060697 0.592753 -0.502299 -0.698331 2.104649 -0.335378 -0.325671 -1.387897 0.135315 0.176015 0.144017 0.142916 0.191247 0.165886 0.164185 0.187824 0.172050 0.167616 -0.00000 -88.82304 -77.22198 -19.18912 -19.18000 -19.17901 -14.31984 -10.27304 -10.24864 -10.24822 -10.23463 -10.21690 -10.21612 -10.21579 -10.20758 -10.20756 -7.91098 -6.70229 -5.87536 -5.86759 -5.86749 -4.86477 -4.86427 -4.86236 -1.12700 -1.07701 -1.06407 -0.92241 -0.89366 -0.80555 -0.78938 -0.77267 -0.72803 -0.72466 -0.67831 -0.65498 -0.60688 -0.57984 -0.56433 -0.54740 -0.51645 -0.50131 -0.48995 -0.48652 -0.48111 -0.47271 -0.46941 -0.46144 -0.43135 -0.42998 -0.41072 -0.40543 -0.38033 -0.37150 -0.36291 -0.36015 -0.35449 -0.34833 -0.34545 -0.33981 -0.29323 -0.27510 -0.26341 -0.26271 -0.06682 -0.04668 -0.01120 -0.00072 0.00179 0.00516 0.01509 0.02038 0.02140 0.02248 0.02696 0.03546 0.03956 0.04344 0.04629 0.05132 0.05577 0.06021 0.06048 0.06758 0.07056 0.07428 0.07934 0.08606 0.08854 0.09066 0.09311 0.10079 0.10515 0.10803 0.11514 0.11698 0.12362 0.12698 0.12832 0.13398 0.13894 0.14525 0.14743 0.15452 0.15863 0.16096 0.16251 0.17043 0.17553 0.17862 0.18170 0.19116 0.19318 0.19676 0.20177 0.20346 0.20816 0.21331 0.21957 0.22376 0.22543 0.22990 0.23272 0.23814 0.24319 0.24818 0.25548 0.25971 0.26779 0.26875 0.27218 0.27519 0.28183 0.28468 0.28675 0.29389 0.29759 0.30044 0.30535 0.30849 0.31659 0.32008 0.32660 0.33405 0.34415 0.34597 0.35119 0.36095 0.37357 0.37415 0.37668 0.38783 0.39921 0.40240 0.41493 0.42943 0.43543 0.45108 0.45395 0.47773 0.48894 0.50391 0.50690 0.51713 0.53091 0.53151 0.54516 0.55297 0.55918 0.57455 0.58168 0.59560 0.59897 0.60626 0.60960 0.62153 0.62392 0.62986 0.64343 0.65083 0.66209 0.66513 0.67117 0.68240 0.69220 0.69837 0.70286 0.71308 0.71538 0.73001 0.74838 0.75142 0.76147 0.77724 0.79457 0.82534 0.83649 0.83854 0.83989 0.84802 0.85885 0.86705 0.87795 0.89437 0.89856 0.90231 0.91438 0.92456 0.93304 0.95089 0.95317 0.97236 0.98250 0.99039 0.99609 1.00220 1.01132 1.03302 1.03533 1.04647 1.05436 1.06521 1.07667 1.08178 1.09118 1.09878 1.11885 1.12999 1.15671 1.16765 1.18023 1.23197 1.24762 1.26519 1.27816 1.27964 1.30852 1.31960 1.32161 1.35301 1.38922 1.41886 1.42184 1.42626 1.44555 1.45210 1.47854 1.50319 1.51313 1.52150 1.52870 1.53668 1.54593 1.55329 1.55983 1.56996 1.59737 1.60547 1.62627 1.63100 1.65077 1.65844 1.66528 1.67347 1.68066 1.69271 1.71611 1.72261 1.72446 1.74161 1.74962 1.75370 1.76963 1.78503 1.81441 1.85092 1.85820 1.87133 1.88698 1.89679 1.91443 1.93455 1.94991 1.95802 1.96792 1.97829 1.98680 1.99851 2.05263 2.05715 2.07297 2.08064 2.08728 2.10487 2.11027 2.11720 2.15762 2.16435 2.21023 2.22647 2.31375 2.33751 2.38428 2.38735 2.40989 2.41937 2.45905 2.47118 2.47727 2.48388 2.52659 2.54778 2.57454 2.59287 2.60033 2.61029 2.61215 2.62660 2.64777 2.69051 2.69296 2.73210 2.74811 2.75399 2.75920 2.76249 2.78589 2.79255 2.80970 2.85578 2.86143 2.86611 2.88470 2.90942 2.91531 2.94802 2.96426 2.97884 2.98300 3.00357 3.01684 3.02318 3.04728 3.05461 3.08135 3.08765 3.09514 3.12042 3.14439 3.19982 3.23734 3.28317 3.34318 3.38430 3.40012 3.42104 3.48033 3.56190 3.61069 3.63729 3.76091 3.76415 3.78662 3.79354 3.95844 3.98474 3.98892 4.00332 4.04149 4.04425 4.12426 4.13602 4.21212 4.61200 4.81067 4.99921 5.01250 5.04282 5.08257 5.09275 5.14776 5.43140 5.48791 5.64150 7.21806 7.96818 13.94010 13.97413 13.99952 17.36528 17.37541 17.48585 23.56506 23.88323 23.89000 23.89914 23.92319 24.01280 24.07966 24.15877 24.45262 35.89169 49.86410 49.86994 49.90814 163.33187 189.16665 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.158014 0.083058 -0.167683 -0.108029 -0.204836 -0.182857 -0.371721 0.288546 0.261027 -0.543837 -0.550542 2.097981 -0.322570 -0.346217 -1.438340 0.149517 0.158244 0.147138 0.145633 0.192884 0.171146 0.165880 0.192051 0.175633 0.165909 -0.00000 -2.20534223e+00 9.50295144e-02 -7.15761510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6054 0.2415 -1.8193 5.8982 -128.6332 -87.2931 -108.4215 -2.1200 -1.2193 1.4893 -20.5172 20.8228 -0.3055 -2.1200 -1.2193 1.4893 -350.3683 15.7560 -11.0807 -27.9838 -17.2722 -38.0085 -10.5862 3.1344 -3.8980 -21.9271 -6706.0041 -817.7529 -590.8303 -41.0583 -99.8372 -38.8328 7.0416 28.4127 3.2761 -856.3364 -960.6091 -244.5170 13.8515 9.5467 4.7708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1369.2424333 6.732E-9 5.981E-6 -15.0083971,14.1604178,0.8479792,3.3110626,0.2428457,4.0582044 C01 [X(C9H10N1O3P1S1)] 2.2111038 -0.2581539 0.6551765 -0.000000312 -0.000000539 -0.000004307 0.000009834 -0.000024140 0.000004185 0.000001415 0.000014729 -0.000000576 -0.000012069 0.000003438 -0.000006002 -0.000012637 -0.000003871 0.000010764 -0.000000256 0.000004147 -0.000001848 0.000005785 -0.000002429 0.000000355 -0.000008621 0.000005006 0.000000630 0.000004738 -0.000005325 0.000006146 0.000005664 -0.000009183 0.000001973 -0.000005020 0.000001464 -0.000005894 -0.000000498 0.000007895 -0.000001431 0.000001876 0.000003458 -0.000000569 0.000014810 0.000012459 -0.000012545 0.000000223 -0.000005374 0.000009203 -0.000002402 -0.000001936 -0.000000331 0.000001169 0.000005077 -0.000002720 0.000001759 -0.000001133 0.000001191 0.000001394 0.000001269 0.000001076 -0.000001733 -0.000000732 -0.000000013 -0.000001582 -0.000001167 0.000004507 -0.000000138 0.000000384 0.000001184 -0.000002505 -0.000002364 -0.000000788 -0.000000671 -0.000000925 -0.000001660 -0.000000223 -0.000000208 -0.000002529 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7598,-.0527,-1.9849;1.852,-.1011,-.0539;.6214,-.8485,.7091;3.0984,-.8548,.6134;1.861,1.2976,.7293;-5.9008,.5665,-.245;-.7101,-.5254,.4805;-1.4506,-1.3087,-.3983;-1.283,.5377,1.1728;-2.7969,-1.0263,-.5872;-2.6286,.8215,.982;-3.3927,.0404,.1017;3.5234,-2.1617,.168;2.7094,2.3933,.3196;-4.7799,.3312,-.0908;-.9649,-2.119,-.9255;-.668,1.1259,1.841;-3.3894,-1.624,-1.2684;-3.0933,1.6434,1.512;3.6961,-2.1585,-.9101;2.7702,-2.9084,.4286;4.4505,-2.3684,.6986;2.5589,2.6149,-.7388;3.7562,2.1474,.51;2.4098,3.2432,.9293; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Cyanophos CONF1 gas EM64L-G16RevC.01 69 C1[X(C9H10NO3PS)] 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7598,-.0527,-1.9849;1.8519,-.1011,-.0539;.6214,-.8485,.7091;3.0984,-.8548,.6134;1.861,1.2976,.7293;-5.9008,.5665,-.245;-.7101,-.5254,.4805;-1.4506,-1.3087,-.3983;-1.283,.5377,1.1728;-2.7969,-1.0263,-.5872;-2.6286,.8215,.982;-3.3927,.0404,.1017;3.5234,-2.1617,.1681;2.7094,2.3933,.3196;-4.7799,.3312,-.0908;-.9649,-2.119,-.9255;-.668,1.1259,1.841;-3.3894,-1.624,-1.2684;-3.0933,1.6434,1.512;3.6961,-2.1585,-.9101;2.7702,-2.9084,.4286;4.4505,-2.3684,.6986;2.5589,2.6149,-.7388;3.7562,2.1474,.51;2.4098,3.2432,.9293; Optimization Cyanophos CONF1 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 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 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 1 2 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 4 5 7 13 14 15 8 9 10 16 11 17 12 18 12 19 15 20 21 22 23 24 25 1.9338 1.6294 1.6022 1.6031 1.389 1.4446 1.4451 1.1556 1.3907 1.392 1.3886 1.0819 1.3884 1.082 1.4027 1.0827 1.4031 1.0828 1.4304 1.0919 1.0922 1.088 1.0918 1.092 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 4 20 20 21 5 5 5 23 23 24 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 7 13 14 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 15 15 20 21 22 21 22 22 23 24 25 24 25 25 116.3012 117.6953 117.7928 100.179 100.117 101.6867 122.6934 121.7389 121.7559 118.9053 119.359 121.6873 119.1879 119.3909 121.4193 119.1186 119.2373 121.643 119.9789 120.2534 119.7672 120.0158 120.254 119.73 120.0111 120.0265 119.9623 110.384 110.0002 105.7986 110.282 110.3223 109.9645 110.3543 110.042 105.7638 110.3012 110.2828 110.0058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 6 6 15 15 12 12 19 19 -1 -2 179.9426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.95 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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 3 3 9 9 3 3 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 4 4 4 5 5 5 7 7 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 13 13 13 14 14 14 8 9 20 21 22 23 24 25 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 15 11 15 10 15 10 15 -52.8915 179.1221 75.1714 -46.7837 80.2777 -177.0493 -46.3157 -173.3885 83.8894 98.0754 -84.4117 53.6236 -68.2993 172.9762 52.9515 -69.0035 172.2209 177.2471 -3.2401 -0.2054 179.3074 -177.3512 3.0304 0.09 -179.5284 0.1712 179.9071 -179.3314 0.4046 0.0583 179.9235 179.6672 -0.4676 -0.027 -179.9199 -179.7643 0.3429 -0.0893 179.8037 -179.9552 -0.0623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00191 0.00191 0.00287 0.00364 0.00591 0.01663 0.01736 0.01840 0.02201 0.02378 0.02582 0.02630 0.02876 0.02948 0.06243 0.07891 0.08485 0.08497 0.08546 0.08551 0.10866 0.11187 0.11251 0.11774 0.11839 0.12429 0.12493 0.12609 0.13167 0.14083 0.14688 0.15694 0.16176 0.17913 0.18311 0.18515 0.18729 0.18916 0.19004 0.19341 0.19466 0.20179 0.22268 0.28770 0.29608 0.29672 0.31864 0.33233 0.33477 0.33529 0.34155 0.34298 0.34796 0.35228 0.35833 0.35887 0.36193 0.36294 0.36444 0.38456 0.38976 0.40258 0.41488 0.44671 0.46152 0.47109 0.51426 1.22317 Angle between quadratic step and forces= 76.79 degrees. 1 2 0.00051364 0.00000022 0.00000021 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 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 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 3.65429 3.07921 3.02764 3.02946 2.62488 2.72997 2.73080 2.18374 2.62806 2.63055 2.62409 2.04441 2.62379 2.04466 2.65067 2.04601 2.65146 2.04617 2.70303 2.06342 2.06388 2.05601 2.06312 2.06352 2.05612 2.02984 2.05417 2.05587 1.74845 1.74737 1.77477 2.14140 2.12474 2.12504 2.07529 2.08321 2.12384 2.08022 2.08376 2.11917 2.07901 2.08108 2.12307 2.09403 2.09882 2.09033 2.09467 2.09883 2.08968 2.09459 2.09486 2.09374 1.92656 1.91987 1.84653 1.92478 1.92549 1.91924 1.92605 1.92059 1.84593 1.92512 1.92480 1.91996 3.14059 3.14072 -0.92313 3.12627 1.31199 -0.81653 1.40111 -3.09009 -0.80836 -3.02620 1.46415 1.71174 -1.47326 0.93591 -1.19205 3.01900 0.92418 -1.20434 3.00582 3.09354 -0.05655 -0.00359 3.12950 -3.09536 0.05289 0.00157 -3.13336 0.00299 3.13997 -3.12992 0.00706 0.00102 3.14026 3.13578 -0.00816 -0.00047 -3.14019 -3.13748 0.00598 -0.00156 3.13817 -3.14081 -0.00109 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00005 0.00003 -0.00002 -0.00001 0.00007 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00008 0.00005 -0.00006 0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00002 -0.00000 0.00000 -0.00003 -0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00013 0.00017 0.00013 0.00014 -0.00023 -0.00018 -0.00021 0.00005 0.00005 0.00004 -0.00043 -0.00045 -0.00101 -0.00102 -0.00100 0.00035 0.00033 0.00033 -0.00006 -0.00006 -0.00004 -0.00003 0.00003 0.00012 0.00001 0.00009 0.00003 -0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00007 -0.00010 -0.00000 0.00002 0.00003 0.00005 -0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00004 -0.00005 0.00003 -0.00002 -0.00001 0.00007 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00008 0.00005 -0.00006 0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00002 -0.00000 0.00000 -0.00003 -0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00013 0.00017 0.00013 0.00014 -0.00023 -0.00018 -0.00021 0.00005 0.00005 0.00004 -0.00043 -0.00045 -0.00101 -0.00102 -0.00100 0.00035 0.00033 0.00033 -0.00006 -0.00006 -0.00004 -0.00003 0.00003 0.00012 0.00001 0.00009 0.00003 -0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00007 -0.00010 -0.00000 0.00002 0.00003 0.00005 -0.00002 -0.00004 0.00001 -0.00001 3.65431 3.07917 3.02759 3.02949 2.62485 2.72995 2.73087 2.18374 2.62807 2.63054 2.62407 2.04441 2.62380 2.04466 2.65069 2.04601 2.65145 2.04617 2.70302 2.06342 2.06388 2.05601 2.06311 2.06351 2.05612 2.02986 2.05418 2.05586 1.74847 1.74734 1.77476 2.14148 2.12479 2.12498 2.07534 2.08317 2.12384 2.08023 2.08378 2.11914 2.07901 2.08109 2.12306 2.09402 2.09880 2.09035 2.09468 2.09881 2.08969 2.09458 2.09488 2.09372 1.92658 1.91981 1.84655 1.92481 1.92548 1.91924 1.92601 1.92059 1.84590 1.92515 1.92482 1.91997 3.14056 3.14085 -0.92296 3.12641 1.31213 -0.81676 1.40093 -3.09030 -0.80831 -3.02615 1.46419 1.71131 -1.47372 0.93490 -1.19306 3.01801 0.92453 -1.20401 3.00616 3.09348 -0.05661 -0.00362 3.12947 -3.09533 0.05301 0.00158 -3.13327 0.00302 3.13997 -3.12990 0.00705 0.00104 3.14025 3.13572 -0.00826 -0.00048 -3.14018 -3.13745 0.00604 -0.00158 3.13812 -3.14080 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002708 0.000514 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.989308e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 421 A 406 A 406 648 421 63 63 1220.9095107530 25 25 25 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 -0.0238509441 0.000000 1.933769 0.000000 3.030990 1.629450 0.000000 3.030887 1.602158 2.478859 0.000000 3.033219 1.603120 2.478470 2.485445 0.000000 7.880015 7.783742 6.741716 9.151026 7.856712 0.000000 3.521617 2.651332 1.389025 3.824972 3.161569 5.353676 0.000000 3.794922 3.533188 2.393933 4.682128 4.362396 4.831586 1.390708 0.000000 4.424697 3.426457 2.400647 4.631204 3.264711 4.830635 1.392027 2.430144 0.000000 4.864708 4.769962 3.660175 6.018779 5.369331 3.505379 2.397052 1.388610 2.799248 0.000000 5.368863 4.690403 3.664143 5.978661 4.521821 3.503893 2.397200 2.798345 1.388450 2.430000 0.000000 5.559782 5.248889 4.155967 6.572485 5.438327 2.585965 2.767718 2.417076 2.417749 1.402674 1.403091 0.000000 3.491912 2.662518 3.230945 1.444636 3.878851 9.819813 4.549439 5.078260 5.603344 6.465803 6.885460 7.258565 0.000000 3.492139 2.663969 3.875668 3.284416 1.445076 8.819925 4.498620 5.614757 4.484448 6.544901 5.603931 6.543657 4.629581 0.000000 6.819312 6.646062 5.586208 7.998142 6.760761 1.155586 4.198094 3.724068 3.723998 2.453863 2.453429 1.430380 8.673365 7.778883 0.000000 3.579902 3.572953 2.608122 4.525110 4.732542 5.660188 2.140382 1.081854 3.400313 2.159839 3.879822 3.407755 4.619814 5.950731 4.610294 0.000000 4.681958 3.383264 2.615734 4.428959 2.767829 5.660943 2.140030 3.399150 1.081987 3.880802 2.162119 3.409907 5.583453 3.915077 4.612112 4.274490 0.000000 5.431050 5.591545 4.538468 6.798782 6.331860 3.486097 3.382895 2.148356 3.881918 1.082703 3.409301 2.155856 7.080878 7.473648 2.672710 2.498107 4.963496 0.000000 6.217546 5.472789 4.544609 6.736902 5.027647 3.482573 3.383467 3.881096 2.148287 3.409062 1.082785 2.155902 7.750256 5.971290 2.671215 4.962604 2.501684 4.300490 0.000000 3.055999 2.892567 3.713764 2.092393 4.242688 9.998417 4.900545 5.241426 6.033196 6.598963 7.243139 7.490735 1.091913 4.817098 8.872076 4.661210 6.115691 7.114641 8.149737 0.000000 3.873094 2.992758 2.989814 2.087833 4.313617 9.365551 4.218200 4.588811 5.371877 5.963808 6.585226 6.839855 1.092157 5.303091 8.232184 4.050628 5.485544 6.516832 7.501547 1.792162 0.000000 4.450147 3.529787 4.119758 2.031391 4.488465 10.800589 5.484130 6.094969 6.445375 7.481994 7.769807 8.226482 1.087996 5.084133 9.649464 5.659208 6.301919 8.117055 8.582879 1.789187 1.785490 0.000000 3.050811 2.888886 4.224403 3.762759 2.092289 8.718073 4.694065 5.620178 4.767445 6.478118 5.752154 6.538784 4.956686 1.091755 7.713171 5.904361 4.391459 7.323282 6.160935 4.910050 5.649267 5.520693 0.000000 3.879492 3.000015 4.340778 3.075167 2.088589 9.814574 5.205040 6.315068 5.331374 7.363411 6.538098 7.464109 4.328911 1.091966 8.747853 6.523147 4.731639 8.273162 6.940759 4.534472 5.151680 4.572779 1.792086 0.000000 4.447203 3.530182 4.470886 4.167381 2.031359 8.809596 4.912975 6.114290 4.584253 6.902048 5.590446 6.679194 5.570631 1.088053 7.823840 6.601631 3.845356 7.883506 5.760508 5.849463 6.182377 5.975553 1.788675 1.785832 0.000000 C9H10NO3PS 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.755,-.5608,1.8405;-1.8049,.0463,.0052;-.5947,-.4663,-.958;-3.0707,-.3721,-.8834;-1.7281,1.6251,-.2622;5.9646,.1963,.4515;.7452,-.3102,-.6269;1.4264,-1.3813,-.0587;1.3847,.8913,-.9184;2.7802,-1.2509,.2215;2.7378,1.0224,-.636;3.4427,-.0483,-.0655;-3.5687,-1.728,-.9057;-2.5316,2.5635,.4874;4.8375,.0866,.2211;.89,-2.2943,.1628;.8145,1.7016,-1.3532;3.3271,-2.0732,.6652;3.2539,1.9484,-.8563;-3.7658,-2.0775,.1098;-2.8467,-2.3831,-1.3981;-4.4923,-1.6949,-1.4799;-2.3949,2.4089,1.5595;-3.5844,2.452,.2198;-2.1772,3.5514,.2006; 1.0637276 0.2449435 0.2325612 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= 406 RedAO= T EigKep= 1.90D-06 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1369.24243327005 -1369.24243327 1 1.365687264142e+03 -5.670493729434e+03 1.714678372213e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549384758 LenY= 7549207076 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7710 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3450745676. 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= 82621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.77D-14 1.28D-09 XBig12= 2.27D+02 9.22D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.77D-14 1.28D-09 XBig12= 6.95D+01 1.86D+00. 75 vectors produced by pass 2 Test12= 2.77D-14 1.28D-09 XBig12= 2.41D+00 1.51D-01. 75 vectors produced by pass 3 Test12= 2.77D-14 1.28D-09 XBig12= 1.16D-02 1.03D-02. 75 vectors produced by pass 4 Test12= 2.77D-14 1.28D-09 XBig12= 4.39D-05 5.36D-04. 69 vectors produced by pass 5 Test12= 2.77D-14 1.28D-09 XBig12= 7.39D-08 2.97D-05. 28 vectors produced by pass 6 Test12= 2.77D-14 1.28D-09 XBig12= 1.10D-10 1.44D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.28D-09 XBig12= 1.35D-13 5.48D-08. 2 vectors produced by pass 8 Test12= 2.77D-14 1.28D-09 XBig12= 1.85D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 477 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.401 6.680 146.280 10.741 -10.039 123.973 299.639 11.710 229.833 27.495 -29.970 208.197 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6246.100S 2024-08-23T07:26:20.000 -88.82304 -77.22198 -19.18912 -19.18000 -19.17901 -14.31984 -10.27304 -10.24864 -10.24822 -10.23463 -10.21690 -10.21612 -10.21579 -10.20758 -10.20756 -7.91098 -6.70229 -5.87536 -5.86759 -5.86749 -4.86477 -4.86427 -4.86236 -1.12700 -1.07701 -1.06407 -0.92241 -0.89366 -0.80555 -0.78938 -0.77267 -0.72803 -0.72466 -0.67831 -0.65498 -0.60688 -0.57984 -0.56433 -0.54740 -0.51645 -0.50131 -0.48995 -0.48652 -0.48111 -0.47271 -0.46941 -0.46144 -0.43135 -0.42998 -0.41072 -0.40543 -0.38033 -0.37150 -0.36291 -0.36015 -0.35449 -0.34833 -0.34545 -0.33981 -0.29323 -0.27510 -0.26341 -0.26271 -0.06682 -0.04668 -0.01120 -0.00072 0.00179 0.00516 0.01509 0.02038 0.02140 0.02248 0.02696 0.03546 0.03956 0.04344 0.04629 0.05132 0.05577 0.06021 0.06048 0.06758 0.07056 0.07428 0.07934 0.08606 0.08854 0.09066 0.09311 0.10079 0.10515 0.10803 0.11514 0.11698 0.12362 0.12698 0.12832 0.13398 0.13894 0.14525 0.14743 0.15452 0.15863 0.16096 0.16251 0.17043 0.17553 0.17862 0.18170 0.19116 0.19318 0.19676 0.20177 0.20346 0.20816 0.21331 0.21957 0.22376 0.22543 0.22990 0.23272 0.23814 0.24319 0.24818 0.25548 0.25971 0.26779 0.26875 0.27218 0.27519 0.28183 0.28468 0.28675 0.29389 0.29759 0.30044 0.30535 0.30849 0.31659 0.32008 0.32660 0.33405 0.34415 0.34597 0.35119 0.36095 0.37357 0.37415 0.37668 0.38783 0.39921 0.40240 0.41493 0.42943 0.43543 0.45108 0.45395 0.47773 0.48894 0.50391 0.50690 0.51713 0.53091 0.53151 0.54516 0.55297 0.55918 0.57455 0.58168 0.59560 0.59897 0.60626 0.60960 0.62153 0.62392 0.62986 0.64343 0.65083 0.66209 0.66513 0.67117 0.68240 0.69220 0.69837 0.70286 0.71308 0.71538 0.73001 0.74838 0.75142 0.76147 0.77724 0.79457 0.82534 0.83649 0.83854 0.83989 0.84802 0.85885 0.86705 0.87795 0.89437 0.89856 0.90231 0.91438 0.92456 0.93304 0.95089 0.95317 0.97236 0.98250 0.99039 0.99609 1.00220 1.01132 1.03302 1.03533 1.04647 1.05436 1.06521 1.07667 1.08178 1.09118 1.09878 1.11885 1.12999 1.15671 1.16765 1.18023 1.23197 1.24762 1.26519 1.27816 1.27964 1.30852 1.31960 1.32161 1.35301 1.38922 1.41886 1.42184 1.42626 1.44555 1.45210 1.47854 1.50319 1.51313 1.52150 1.52870 1.53668 1.54593 1.55329 1.55983 1.56996 1.59737 1.60547 1.62627 1.63100 1.65077 1.65844 1.66528 1.67347 1.68066 1.69271 1.71611 1.72261 1.72446 1.74161 1.74962 1.75370 1.76963 1.78503 1.81441 1.85092 1.85820 1.87133 1.88698 1.89679 1.91443 1.93455 1.94991 1.95802 1.96792 1.97829 1.98680 1.99851 2.05263 2.05715 2.07297 2.08064 2.08728 2.10487 2.11027 2.11720 2.15762 2.16435 2.21023 2.22647 2.31375 2.33751 2.38428 2.38735 2.40989 2.41937 2.45905 2.47118 2.47727 2.48388 2.52659 2.54778 2.57454 2.59287 2.60033 2.61029 2.61215 2.62660 2.64777 2.69051 2.69296 2.73210 2.74811 2.75399 2.75920 2.76249 2.78589 2.79255 2.80970 2.85578 2.86143 2.86611 2.88470 2.90942 2.91531 2.94802 2.96426 2.97884 2.98300 3.00357 3.01684 3.02318 3.04728 3.05461 3.08135 3.08765 3.09514 3.12042 3.14439 3.19982 3.23734 3.28317 3.34318 3.38430 3.40012 3.42104 3.48033 3.56190 3.61069 3.63729 3.76091 3.76415 3.78662 3.79354 3.95844 3.98474 3.98892 4.00332 4.04149 4.04425 4.12426 4.13602 4.21212 4.61200 4.81067 4.99921 5.01250 5.04282 5.08257 5.09275 5.14776 5.43140 5.48791 5.64150 7.21806 7.96818 13.94010 13.97413 13.99952 17.36528 17.37541 17.48585 23.56506 23.88323 23.89000 23.89914 23.92319 24.01280 24.07966 24.15877 24.45262 35.89169 49.86410 49.86994 49.90814 163.33187 189.16665 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.158014 0.083058 -0.167683 -0.108029 -0.204836 -0.182858 -0.371721 0.288546 0.261027 -0.543837 -0.550542 2.097981 -0.322570 -0.346217 -1.438340 0.149517 0.158244 0.147138 0.145633 0.192884 0.171146 0.165880 0.192051 0.175633 0.165909 -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 S P O O O N C C C C C C C C C -0.158014 0.083058 -0.167683 -0.108029 -0.204836 -0.182858 -0.371721 0.438063 0.419271 -0.396699 -0.404909 2.097981 0.207340 0.187376 -1.438340 -0.00000 -2.20534213e+00 9.50298478e-02 -7.15762246e-01 2.20400584e+02 6.68037497e+00 1.46279684e+02 1.07414662e+01 -1.00392333e+01 1.23972778e+02 -11.9459 -5.8278 -3.2326 -0.0019 -0.0013 -0.0011 12.5450 33.8423 41.6000 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8061 33.8216 41.5823 49.8964 79.9815 107.7426 111.4074 126.7078 148.9680 178.2406 200.0246 241.3992 262.9882 284.1184 349.8089 391.2482 417.3236 418.0889 453.9210 465.5023 507.7589 565.8604 569.8109 584.3483 662.1930 686.3647 731.8148 806.9377 810.1807 820.5125 837.2470 863.6103 913.2186 967.5719 984.2778 1035.8861 1048.7675 1071.6144 1132.0226 1171.9230 1172.8995 1190.3185 1193.7582 1194.5705 1215.9772 1239.9794 1318.0852 1326.2419 1438.8646 1472.1545 1473.4849 1491.3863 1491.8771 1498.6479 1499.2595 1532.2604 1609.7936 1642.1963 2333.2684 3035.3287 3036.9637 3112.4382 3114.9397 3146.5236 3146.8603 3192.4861 3193.7852 3211.4584 3212.3289 4.1024 4.6837 7.3430 2.9744 2.5659 2.0218 1.3181 2.0220 5.2804 3.7741 4.5922 6.3904 7.7873 6.4547 8.7675 6.7871 6.8790 2.9711 7.6601 9.0337 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1369.2424333 5.061E-9 5.983E-6 0.1819906 0.1980525 -1369.0443807 -1369.0434366 -1369.1074451 -15.0083964,14.1604184,0.8479781,3.3110607,0.2428466,4.0582045 C01 [X(C9H10N1O3P1S1)] 2.2111037 -0.2581538 0.6551773 -0.5093524 0.0469657 -0.0105585 -0.074109 -0.3999745 0.0199841 0.1258496 0.0138501 -0.9094678 2.7906302 -0.420294 0.0000834 0.5156395 1.9755622 -0.0845475 -0.2334896 -0.027933 2.5385457 -2.609243 0.0021384 0.3274859 -0.1379781 -0.5212659 0.1558534 0.3179182 0.142248 -0.7149797 -1.2082101 0.6654372 -0.2471406 0.626997 -1.2418261 0.1505642 -0.2578057 0.149239 -0.7751396 -0.8363158 -0.3237991 -0.0309166 -0.613591 -1.5042373 -0.2955217 0.0182212 -0.3017484 -0.8037062 -0.5833275 0.0377636 -0.0100452 0.0577164 -0.307825 0.0122679 -0.0357682 0.0145775 -0.3045163 1.7653773 -0.0640716 -0.1389082 -0.3433554 0.1861269 0.112548 0.3086881 0.0894698 0.1091423 -0.3363976 -0.0753213 -0.0507092 -0.1494906 -0.0418586 0.0036308 -0.1740145 0.0446513 -0.071906 -0.3034051 0.0807611 0.1085839 0.2071987 -0.1022995 0.0196424 0.1155573 -0.0082341 -0.0641752 0.1184072 0.019441 0.0752171 -0.1008351 0.0024104 0.0519707 -0.0122394 0.0849688 -0.0103878 0.1243081 -0.0808089 -0.0190727 0.0308167 0.0081052 0.0796992 0.0993538 0.0536803 -0.0263916 -0.1417911 0.0166112 0.0127511 0.0373148 0.0622047 0.0150609 -0.0269131 0.0136285 0.0598551 0.420784 -0.1937175 0.0255613 -0.4269632 0.8302759 -0.068472 -0.1646038 0.188419 0.2148412 0.5336477 0.3970308 0.058428 0.3515974 0.7624266 0.0852411 -0.1183317 -0.189208 0.2034273 0.5944898 -0.0814734 0.0307947 -0.1052116 0.082145 -0.0479677 0.0626713 -0.0508118 0.0848629 0.0660399 0.0598289 0.0084327 0.0687046 0.0640079 -0.0448008 0.0168213 -0.0549562 0.0828681 0.0734348 -0.0136932 -0.0590418 -0.0199721 0.0747873 -0.0463634 -0.0672521 -0.0427184 0.094546 0.0382122 -0.0264048 -0.040051 -0.018249 0.0726783 -0.0581274 -0.0531212 -0.0609595 0.0729725 0.0480245 0.0417588 0.0189051 0.0484033 0.0420718 -0.0655942 0.0109446 -0.0617749 0.0877092 0.0810104 -0.008331 0.0085096 0.0169167 0.0134685 0.0424303 0.0798622 -0.0588112 -0.0540997 -0.015459 -0.1030948 0.0382334 -0.0003309 -0.0703034 0.0215923 0.0534337 0.0002341 0.0667376 -0.0627194 0.076886 -0.0699315 0.0409282 0.0212773 -0.0014613 -0.0904709 0.0255917 0.0508894 0.0263018 -0.0283417 -0.0484977 -0.0251501 0.0489822 -0.0081511 0.0140163 0.0977372 -0.0422187 -0.1239188 -0.052612 -0.0341974 0.0398767 0.0073341 0.0141997 -0.0112836 0.0342802 0.0768949 0.0494717 0.0273406 0.0460841 -0.0268737 -0.0642738 -0.0636779 0.0219561 -0.0954202 0.0336963 219.5958881|-13.5417516|138.5421836|6.5755472|14.7522136|132.5149735 -0.000000312 -0.000000537 -0.000004315 0.000009833 -0.000024150 0.000004235 0.000001426 0.000014743 -0.000000594 -0.000012084 0.000003445 -0.000006021 -0.000012640 -0.000003887 0.000010753 -0.000000261 0.000004149 -0.000001849 0.000005819 -0.000002434 0.000000363 -0.000008609 0.000005007 0.000000638 0.000004719 -0.000005323 0.000006139 0.000005631 -0.000009160 0.000001981 -0.000005046 0.000001454 -0.000005908 -0.000000472 0.000007899 -0.000001417 0.000001871 0.000003463 -0.000000568 0.000014808 0.000012456 -0.000012538 0.000000231 -0.000005376 0.000009206 -0.000002399 -0.000001942 -0.000000335 0.000001169 0.000005076 -0.000002721 0.000001759 -0.000001137 0.000001188 0.000001399 0.000001260 0.000001071 -0.000001733 -0.000000733 -0.000000009 -0.000001577 -0.000001165 0.000004505 -0.000000138 0.000000383 0.000001184 -0.000002506 -0.000002362 -0.000000794 -0.000000667 -0.000000924 -0.000001661 -0.000000223 -0.000000204 -0.000002529 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7598,-.0527,-1.9849;1.852,-.1011,-.0539;.6214,-.8485,.7091;3.0984,-.8548,.6134;1.861,1.2976,.7293;-5.9008,.5665,-.245;-.7101,-.5254,.4805;-1.4506,-1.3087,-.3983;-1.283,.5377,1.1728;-2.7969,-1.0263,-.5872;-2.6286,.8215,.982;-3.3927,.0404,.1017;3.5234,-2.1617,.168;2.7094,2.3933,.3196;-4.7799,.3312,-.0908;-.9649,-2.119,-.9255;-.668,1.1259,1.841;-3.3894,-1.624,-1.2684;-3.0933,1.6434,1.512;3.6961,-2.1585,-.9101;2.7702,-2.9084,.4286;4.4505,-2.3684,.6986;2.5589,2.6149,-.7388;3.7562,2.1474,.51;2.4098,3.2432,.9293; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C9H10NO3PS)] 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7598,-.0527,-1.9849;1.8519,-.1011,-.0539;.6214,-.8485,.7091;3.0984,-.8548,.6134;1.861,1.2976,.7293;-5.9008,.5665,-.245;-.7101,-.5254,.4805;-1.4506,-1.3087,-.3983;-1.283,.5377,1.1728;-2.7969,-1.0263,-.5872;-2.6286,.8215,.982;-3.3927,.0404,.1017;3.5234,-2.1617,.1681;2.7094,2.3933,.3196;-4.7799,.3312,-.0908;-.9649,-2.119,-.9255;-.668,1.1259,1.841;-3.3894,-1.624,-1.2684;-3.0933,1.6434,1.512;3.6961,-2.1585,-.9101;2.7702,-2.9084,.4286;4.4505,-2.3684,.6986;2.5589,2.6149,-.7388;3.7562,2.1474,.51;2.4098,3.2432,.9293; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyanophos CONF1 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 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 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 421 A 406 A 406 648 421 63 63 1220.9095107530 25 25 25 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 -0.0238509441 0.000000 1.933769 0.000000 3.030990 1.629450 0.000000 3.030887 1.602158 2.478859 0.000000 3.033219 1.603120 2.478470 2.485445 0.000000 7.880015 7.783742 6.741716 9.151026 7.856712 0.000000 3.521617 2.651332 1.389025 3.824972 3.161569 5.353676 0.000000 3.794922 3.533188 2.393933 4.682128 4.362396 4.831586 1.390708 0.000000 4.424697 3.426457 2.400647 4.631204 3.264711 4.830635 1.392027 2.430144 0.000000 4.864708 4.769962 3.660175 6.018779 5.369331 3.505379 2.397052 1.388610 2.799248 0.000000 5.368863 4.690403 3.664143 5.978661 4.521821 3.503893 2.397200 2.798345 1.388450 2.430000 0.000000 5.559782 5.248889 4.155967 6.572485 5.438327 2.585965 2.767718 2.417076 2.417749 1.402674 1.403091 0.000000 3.491912 2.662518 3.230945 1.444636 3.878851 9.819813 4.549439 5.078260 5.603344 6.465803 6.885460 7.258565 0.000000 3.492139 2.663969 3.875668 3.284416 1.445076 8.819925 4.498620 5.614757 4.484448 6.544901 5.603931 6.543657 4.629581 0.000000 6.819312 6.646062 5.586208 7.998142 6.760761 1.155586 4.198094 3.724068 3.723998 2.453863 2.453429 1.430380 8.673365 7.778883 0.000000 3.579902 3.572953 2.608122 4.525110 4.732542 5.660188 2.140382 1.081854 3.400313 2.159839 3.879822 3.407755 4.619814 5.950731 4.610294 0.000000 4.681958 3.383264 2.615734 4.428959 2.767829 5.660943 2.140030 3.399150 1.081987 3.880802 2.162119 3.409907 5.583453 3.915077 4.612112 4.274490 0.000000 5.431050 5.591545 4.538468 6.798782 6.331860 3.486097 3.382895 2.148356 3.881918 1.082703 3.409301 2.155856 7.080878 7.473648 2.672710 2.498107 4.963496 0.000000 6.217546 5.472789 4.544609 6.736902 5.027647 3.482573 3.383467 3.881096 2.148287 3.409062 1.082785 2.155902 7.750256 5.971290 2.671215 4.962604 2.501684 4.300490 0.000000 3.055999 2.892567 3.713764 2.092393 4.242688 9.998417 4.900545 5.241426 6.033196 6.598963 7.243139 7.490735 1.091913 4.817098 8.872076 4.661210 6.115691 7.114641 8.149737 0.000000 3.873094 2.992758 2.989814 2.087833 4.313617 9.365551 4.218200 4.588811 5.371877 5.963808 6.585226 6.839855 1.092157 5.303091 8.232184 4.050628 5.485544 6.516832 7.501547 1.792162 0.000000 4.450147 3.529787 4.119758 2.031391 4.488465 10.800589 5.484130 6.094969 6.445375 7.481994 7.769807 8.226482 1.087996 5.084133 9.649464 5.659208 6.301919 8.117055 8.582879 1.789187 1.785490 0.000000 3.050811 2.888886 4.224403 3.762759 2.092289 8.718073 4.694065 5.620178 4.767445 6.478118 5.752154 6.538784 4.956686 1.091755 7.713171 5.904361 4.391459 7.323282 6.160935 4.910050 5.649267 5.520693 0.000000 3.879492 3.000015 4.340778 3.075167 2.088589 9.814574 5.205040 6.315068 5.331374 7.363411 6.538098 7.464109 4.328911 1.091966 8.747853 6.523147 4.731639 8.273162 6.940759 4.534472 5.151680 4.572779 1.792086 0.000000 4.447203 3.530182 4.470886 4.167381 2.031359 8.809596 4.912975 6.114290 4.584253 6.902048 5.590446 6.679194 5.570631 1.088053 7.823840 6.601631 3.845356 7.883506 5.760508 5.849463 6.182377 5.975553 1.788675 1.785832 0.000000 C9H10NO3PS 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.755,-.5608,1.8405;-1.8049,.0463,.0052;-.5947,-.4663,-.958;-3.0707,-.3721,-.8834;-1.7281,1.6251,-.2622;5.9646,.1963,.4515;.7452,-.3102,-.6269;1.4264,-1.3813,-.0587;1.3847,.8913,-.9184;2.7802,-1.2509,.2215;2.7378,1.0224,-.636;3.4427,-.0483,-.0655;-3.5687,-1.728,-.9057;-2.5316,2.5635,.4874;4.8375,.0866,.2211;.89,-2.2943,.1628;.8145,1.7016,-1.3532;3.3271,-2.0732,.6652;3.2539,1.9484,-.8563;-3.7658,-2.0775,.1098;-2.8467,-2.3831,-1.3981;-4.4923,-1.6949,-1.4799;-2.3949,2.4089,1.5595;-3.5844,2.452,.2198;-2.1772,3.5514,.2006; 1.0637276 0.2449435 0.2325612 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= 406 RedAO= T EigKep= 1.90D-06 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1369.24243327002 -1369.24243327000 0.000000000021 -1369.24243327 2 1.365687264358e+03 -5.670493731119e+03 1.714678373682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549384758 LenY= 7549207076 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. PT121.500S 2024-08-23T07:26:35.000 -88.82304 -77.22198 -19.18912 -19.18000 -19.17901 -14.31984 -10.27304 -10.24864 -10.24822 -10.23463 -10.21690 -10.21612 -10.21579 -10.20758 -10.20756 -7.91098 -6.70229 -5.87536 -5.86759 -5.86749 -4.86477 -4.86427 -4.86236 -1.12700 -1.07701 -1.06407 -0.92241 -0.89366 -0.80555 -0.78938 -0.77267 -0.72803 -0.72466 -0.67831 -0.65498 -0.60688 -0.57984 -0.56433 -0.54740 -0.51645 -0.50131 -0.48995 -0.48652 -0.48111 -0.47271 -0.46941 -0.46144 -0.43135 -0.42998 -0.41072 -0.40543 -0.38033 -0.37150 -0.36291 -0.36015 -0.35449 -0.34833 -0.34545 -0.33981 -0.29323 -0.27510 -0.26341 -0.26271 -0.06682 -0.04668 -0.01120 -0.00072 0.00179 0.00516 0.01509 0.02038 0.02140 0.02248 0.02696 0.03546 0.03956 0.04344 0.04629 0.05132 0.05577 0.06021 0.06048 0.06758 0.07056 0.07428 0.07934 0.08606 0.08854 0.09066 0.09311 0.10079 0.10515 0.10803 0.11514 0.11698 0.12362 0.12698 0.12832 0.13398 0.13894 0.14525 0.14743 0.15452 0.15863 0.16096 0.16251 0.17043 0.17553 0.17862 0.18170 0.19116 0.19318 0.19676 0.20177 0.20346 0.20816 0.21331 0.21957 0.22376 0.22543 0.22990 0.23272 0.23814 0.24319 0.24818 0.25548 0.25971 0.26779 0.26875 0.27218 0.27519 0.28183 0.28468 0.28675 0.29389 0.29759 0.30044 0.30535 0.30849 0.31659 0.32008 0.32660 0.33405 0.34415 0.34597 0.35119 0.36095 0.37357 0.37415 0.37668 0.38783 0.39921 0.40240 0.41493 0.42943 0.43543 0.45108 0.45395 0.47773 0.48894 0.50391 0.50690 0.51713 0.53091 0.53151 0.54516 0.55297 0.55918 0.57455 0.58168 0.59560 0.59897 0.60626 0.60960 0.62153 0.62392 0.62986 0.64343 0.65083 0.66209 0.66513 0.67117 0.68240 0.69220 0.69837 0.70286 0.71308 0.71538 0.73001 0.74838 0.75142 0.76147 0.77724 0.79457 0.82534 0.83649 0.83854 0.83989 0.84802 0.85885 0.86705 0.87795 0.89437 0.89856 0.90231 0.91438 0.92456 0.93304 0.95089 0.95317 0.97236 0.98250 0.99039 0.99609 1.00220 1.01132 1.03302 1.03533 1.04647 1.05436 1.06521 1.07667 1.08178 1.09118 1.09878 1.11885 1.12999 1.15671 1.16765 1.18023 1.23197 1.24762 1.26519 1.27816 1.27964 1.30852 1.31960 1.32161 1.35301 1.38922 1.41886 1.42184 1.42626 1.44555 1.45210 1.47854 1.50319 1.51313 1.52150 1.52870 1.53668 1.54593 1.55329 1.55983 1.56996 1.59737 1.60547 1.62627 1.63100 1.65077 1.65844 1.66528 1.67347 1.68066 1.69271 1.71611 1.72261 1.72446 1.74161 1.74962 1.75370 1.76963 1.78503 1.81441 1.85092 1.85820 1.87133 1.88698 1.89679 1.91443 1.93455 1.94991 1.95802 1.96792 1.97829 1.98680 1.99851 2.05263 2.05715 2.07297 2.08064 2.08728 2.10487 2.11027 2.11720 2.15762 2.16435 2.21023 2.22647 2.31375 2.33751 2.38428 2.38735 2.40989 2.41937 2.45905 2.47118 2.47727 2.48388 2.52659 2.54778 2.57454 2.59287 2.60033 2.61029 2.61215 2.62660 2.64777 2.69051 2.69296 2.73210 2.74811 2.75399 2.75920 2.76249 2.78589 2.79255 2.80970 2.85578 2.86143 2.86611 2.88470 2.90942 2.91531 2.94802 2.96426 2.97884 2.98300 3.00357 3.01684 3.02318 3.04728 3.05461 3.08135 3.08765 3.09514 3.12042 3.14439 3.19982 3.23734 3.28317 3.34318 3.38430 3.40012 3.42104 3.48033 3.56190 3.61069 3.63729 3.76091 3.76415 3.78662 3.79354 3.95844 3.98474 3.98892 4.00332 4.04149 4.04425 4.12426 4.13602 4.21212 4.61200 4.81067 4.99921 5.01250 5.04282 5.08257 5.09275 5.14776 5.43140 5.48791 5.64150 7.21806 7.96818 13.94010 13.97413 13.99952 17.36528 17.37541 17.48585 23.56506 23.88323 23.89000 23.89914 23.92319 24.01280 24.07966 24.15877 24.45262 35.89169 49.86410 49.86994 49.90814 163.33187 189.16665 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.158014 0.083058 -0.167683 -0.108029 -0.204836 -0.182858 -0.371721 0.288546 0.261027 -0.543837 -0.550542 2.097981 -0.322570 -0.346217 -1.438340 0.149517 0.158244 0.147138 0.145633 0.192884 0.171146 0.165880 0.192051 0.175633 0.165909 -0.00000 -5.6054 0.2415 -1.8193 5.8982 -128.6332 -87.2931 -108.4215 -2.1200 -1.2193 1.4893 -20.5172 20.8228 -0.3055 -2.1200 -1.2193 1.4893 -350.3683 15.7560 -11.0807 -27.9838 -17.2722 -38.0085 -10.5862 3.1344 -3.8980 -21.9271 -6706.0042 -817.7529 -590.8304 -41.0583 -99.8372 -38.8328 7.0416 28.4127 3.2761 -856.3364 -960.6091 -244.5170 13.8515 9.5467 4.7708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Cyanophos CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1369.2424333 RMSD=5.657e-09 Dipole=2.2111038,-0.2581538,0.6551768 Quadrupole=-15.0083978,14.1604185,0.8479793,3.3110621,0.242846,4.0582045 PG=C01 [X(C9H10N1O3P1S1)] 0 1.7597945477 -0.0526872835 -1.9849037925 0 1.8519504926 -0.1011227654 -0.0539395141 0 0.6213766645 -0.848512343 0.7090830544 0 3.0983798093 -0.8547816903 0.6133861875 0 1.8609581148 1.297610126 0.7292962415 0 -5.9007523346 0.5665090607 -0.2450050102 0 -0.710066592 -0.5254204764 0.4804760904 0 -1.4505576604 -1.3087253104 -0.3982593719 0 -1.2829551725 0.5377044659 1.1727937148 0 -2.7969479717 -1.0262829737 -0.587195251 0 -2.6286252066 0.821509874 0.9819538736 0 -3.3927184676 0.0404458613 0.1017470109 0 3.5234231135 -2.1616809592 0.1680498151 0 2.709434756 2.3932602032 0.3195611402 0 -4.7799317115 0.331219372 -0.0908041265 0 -0.9648868363 -2.1189778686 -0.9255382946 0 -0.6679783962 1.1259240425 1.8409976487 0 -3.3893545498 -1.624037375 -1.268362601 0 -3.0933379495 1.6434186929 1.5119824674 0 3.69612999 -2.1585269267 -0.9101133623 0 2.7701790882 -2.9083616757 0.4286206782 0 4.4505082749 -2.368396817 0.6986310012 0 2.5588554436 2.6149258629 -0.7387952509 0 3.756192712 2.1474241539 0.5099626102 0 2.409817283 3.2431638354 0.9292766569 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C9H10NO3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7598,-.0527,-1.9849;1.8519,-.1011,-.0539;.6214,-.8485,.7091;3.0984,-.8548,.6134;1.861,1.2976,.7293;-5.9008,.5665,-.245;-.7101,-.5254,.4805;-1.4506,-1.3087,-.3983;-1.283,.5377,1.1728;-2.7969,-1.0263,-.5872;-2.6286,.8215,.982;-3.3927,.0404,.1017;3.5234,-2.1617,.1681;2.7094,2.3933,.3196;-4.7799,.3312,-.0908;-.9649,-2.119,-.9255;-.668,1.1259,1.841;-3.3894,-1.624,-1.2684;-3.0933,1.6434,1.512;3.6961,-2.1585,-.9101;2.7702,-2.9084,.4286;4.4505,-2.3684,.6986;2.5589,2.6149,-.7388;3.7562,2.1474,.51;2.4098,3.2432,.9293; 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 Cyanophos CONF1 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 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 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 421 A 406 A 406 648 421 63 63 1220.9095107530 25 25 25 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 -0.0238509441 0.000000 1.933769 0.000000 3.030990 1.629450 0.000000 3.030887 1.602158 2.478859 0.000000 3.033219 1.603120 2.478470 2.485445 0.000000 7.880015 7.783742 6.741716 9.151026 7.856712 0.000000 3.521617 2.651332 1.389025 3.824972 3.161569 5.353676 0.000000 3.794922 3.533188 2.393933 4.682128 4.362396 4.831586 1.390708 0.000000 4.424697 3.426457 2.400647 4.631204 3.264711 4.830635 1.392027 2.430144 0.000000 4.864708 4.769962 3.660175 6.018779 5.369331 3.505379 2.397052 1.388610 2.799248 0.000000 5.368863 4.690403 3.664143 5.978661 4.521821 3.503893 2.397200 2.798345 1.388450 2.430000 0.000000 5.559782 5.248889 4.155967 6.572485 5.438327 2.585965 2.767718 2.417076 2.417749 1.402674 1.403091 0.000000 3.491912 2.662518 3.230945 1.444636 3.878851 9.819813 4.549439 5.078260 5.603344 6.465803 6.885460 7.258565 0.000000 3.492139 2.663969 3.875668 3.284416 1.445076 8.819925 4.498620 5.614757 4.484448 6.544901 5.603931 6.543657 4.629581 0.000000 6.819312 6.646062 5.586208 7.998142 6.760761 1.155586 4.198094 3.724068 3.723998 2.453863 2.453429 1.430380 8.673365 7.778883 0.000000 3.579902 3.572953 2.608122 4.525110 4.732542 5.660188 2.140382 1.081854 3.400313 2.159839 3.879822 3.407755 4.619814 5.950731 4.610294 0.000000 4.681958 3.383264 2.615734 4.428959 2.767829 5.660943 2.140030 3.399150 1.081987 3.880802 2.162119 3.409907 5.583453 3.915077 4.612112 4.274490 0.000000 5.431050 5.591545 4.538468 6.798782 6.331860 3.486097 3.382895 2.148356 3.881918 1.082703 3.409301 2.155856 7.080878 7.473648 2.672710 2.498107 4.963496 0.000000 6.217546 5.472789 4.544609 6.736902 5.027647 3.482573 3.383467 3.881096 2.148287 3.409062 1.082785 2.155902 7.750256 5.971290 2.671215 4.962604 2.501684 4.300490 0.000000 3.055999 2.892567 3.713764 2.092393 4.242688 9.998417 4.900545 5.241426 6.033196 6.598963 7.243139 7.490735 1.091913 4.817098 8.872076 4.661210 6.115691 7.114641 8.149737 0.000000 3.873094 2.992758 2.989814 2.087833 4.313617 9.365551 4.218200 4.588811 5.371877 5.963808 6.585226 6.839855 1.092157 5.303091 8.232184 4.050628 5.485544 6.516832 7.501547 1.792162 0.000000 4.450147 3.529787 4.119758 2.031391 4.488465 10.800589 5.484130 6.094969 6.445375 7.481994 7.769807 8.226482 1.087996 5.084133 9.649464 5.659208 6.301919 8.117055 8.582879 1.789187 1.785490 0.000000 3.050811 2.888886 4.224403 3.762759 2.092289 8.718073 4.694065 5.620178 4.767445 6.478118 5.752154 6.538784 4.956686 1.091755 7.713171 5.904361 4.391459 7.323282 6.160935 4.910050 5.649267 5.520693 0.000000 3.879492 3.000015 4.340778 3.075167 2.088589 9.814574 5.205040 6.315068 5.331374 7.363411 6.538098 7.464109 4.328911 1.091966 8.747853 6.523147 4.731639 8.273162 6.940759 4.534472 5.151680 4.572779 1.792086 0.000000 4.447203 3.530182 4.470886 4.167381 2.031359 8.809596 4.912975 6.114290 4.584253 6.902048 5.590446 6.679194 5.570631 1.088053 7.823840 6.601631 3.845356 7.883506 5.760508 5.849463 6.182377 5.975553 1.788675 1.785832 0.000000 C9H10NO3PS 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.755,-.5608,1.8405;-1.8049,.0463,.0052;-.5947,-.4663,-.958;-3.0707,-.3721,-.8834;-1.7281,1.6251,-.2622;5.9646,.1963,.4515;.7452,-.3102,-.6269;1.4264,-1.3813,-.0587;1.3847,.8913,-.9184;2.7802,-1.2509,.2215;2.7378,1.0224,-.636;3.4427,-.0483,-.0655;-3.5687,-1.728,-.9057;-2.5316,2.5635,.4874;4.8375,.0866,.2211;.89,-2.2943,.1628;.8145,1.7016,-1.3532;3.3271,-2.0732,.6652;3.2539,1.9484,-.8563;-3.7658,-2.0775,.1098;-2.8467,-2.3831,-1.3981;-4.4923,-1.6949,-1.4799;-2.3949,2.4089,1.5595;-3.5844,2.452,.2198;-2.1772,3.5514,.2006; 1.0637276 0.2449435 0.2325612 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= 406 RedAO= T EigKep= 1.90D-06 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1369.24243327002 -1369.24243327 1 1.365687264803e+03 -5.670493728525e+03 1.714678370644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549384758 LenY= 7549207076 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 4.6828 264.77 0.0114 0.000 62 64 0.16493 63 64 0.67918 -1369.07034495 2 Singlet-A 4.7408 261.53 0.0171 0.000 61 64 -0.11152 62 64 0.67817 63 64 -0.15483 3 Singlet-A 5.0394 246.03 0.0012 0.000 60 64 0.46324 61 65 0.38894 62 65 0.24411 63 65 -0.25180 4 Singlet-A 5.2238 237.35 0.0009 0.000 61 64 -0.13645 62 65 0.36026 63 65 0.58103 5 Singlet-A 5.2956 234.12 0.0012 0.000 60 64 -0.16860 61 65 -0.31527 62 65 0.54816 63 65 -0.25334 6 Singlet-A 5.3853 230.23 0.3769 0.000 60 65 -0.20027 61 64 0.64189 63 65 0.15936 7 Singlet-A 6.0373 205.36 0.0628 0.000 62 66 0.15446 63 66 0.62100 63 69 -0.23498 8 Singlet-A 6.0583 204.65 0.0347 0.000 62 66 0.62178 62 69 -0.22998 63 66 -0.15292 9 Singlet-A 6.3175 196.25 0.0101 0.000 58 64 0.67319 10 Singlet-A 6.3281 195.93 0.2089 0.000 58 64 -0.14287 60 64 0.44406 61 65 -0.43137 62 67 -0.16818 PT4636.900S 2024-08-23T07:36:26.000 -88.82304 -77.22198 -19.18912 -19.18000 -19.17901 -14.31984 -10.27304 -10.24864 -10.24822 -10.23463 -10.21690 -10.21612 -10.21579 -10.20758 -10.20756 -7.91098 -6.70229 -5.87536 -5.86759 -5.86749 -4.86477 -4.86427 -4.86236 -1.12700 -1.07701 -1.06407 -0.92241 -0.89366 -0.80555 -0.78938 -0.77267 -0.72803 -0.72466 -0.67831 -0.65498 -0.60688 -0.57984 -0.56433 -0.54740 -0.51645 -0.50131 -0.48995 -0.48652 -0.48111 -0.47271 -0.46941 -0.46144 -0.43135 -0.42998 -0.41072 -0.40543 -0.38033 -0.37150 -0.36291 -0.36015 -0.35449 -0.34833 -0.34545 -0.33981 -0.29323 -0.27510 -0.26341 -0.26271 -0.06682 -0.04668 -0.01120 -0.00072 0.00179 0.00516 0.01509 0.02038 0.02140 0.02248 0.02696 0.03546 0.03956 0.04344 0.04629 0.05132 0.05577 0.06021 0.06048 0.06758 0.07056 0.07428 0.07934 0.08606 0.08854 0.09066 0.09311 0.10079 0.10515 0.10803 0.11514 0.11698 0.12362 0.12698 0.12832 0.13398 0.13894 0.14525 0.14743 0.15452 0.15863 0.16096 0.16251 0.17043 0.17553 0.17862 0.18170 0.19116 0.19318 0.19676 0.20177 0.20346 0.20816 0.21331 0.21957 0.22376 0.22543 0.22990 0.23272 0.23814 0.24319 0.24818 0.25548 0.25971 0.26779 0.26875 0.27218 0.27519 0.28183 0.28468 0.28675 0.29389 0.29759 0.30044 0.30535 0.30849 0.31659 0.32008 0.32660 0.33405 0.34415 0.34597 0.35119 0.36095 0.37357 0.37415 0.37668 0.38783 0.39921 0.40240 0.41493 0.42943 0.43543 0.45108 0.45395 0.47773 0.48894 0.50391 0.50690 0.51713 0.53091 0.53151 0.54516 0.55297 0.55918 0.57455 0.58168 0.59560 0.59897 0.60626 0.60960 0.62153 0.62392 0.62986 0.64343 0.65083 0.66209 0.66513 0.67117 0.68240 0.69220 0.69837 0.70286 0.71308 0.71538 0.73001 0.74838 0.75142 0.76147 0.77724 0.79457 0.82534 0.83649 0.83854 0.83989 0.84802 0.85885 0.86705 0.87795 0.89437 0.89856 0.90231 0.91438 0.92456 0.93304 0.95089 0.95317 0.97236 0.98250 0.99039 0.99609 1.00220 1.01132 1.03302 1.03533 1.04647 1.05436 1.06521 1.07667 1.08178 1.09118 1.09878 1.11885 1.12999 1.15671 1.16765 1.18023 1.23197 1.24762 1.26519 1.27816 1.27964 1.30852 1.31960 1.32161 1.35301 1.38922 1.41886 1.42184 1.42626 1.44555 1.45210 1.47854 1.50319 1.51313 1.52150 1.52870 1.53668 1.54593 1.55329 1.55983 1.56996 1.59737 1.60547 1.62627 1.63100 1.65077 1.65844 1.66528 1.67347 1.68066 1.69271 1.71611 1.72261 1.72446 1.74161 1.74962 1.75370 1.76963 1.78503 1.81441 1.85092 1.85820 1.87133 1.88698 1.89679 1.91443 1.93455 1.94991 1.95802 1.96792 1.97829 1.98680 1.99851 2.05263 2.05715 2.07297 2.08064 2.08728 2.10487 2.11027 2.11720 2.15762 2.16435 2.21023 2.22647 2.31375 2.33751 2.38428 2.38735 2.40989 2.41937 2.45905 2.47118 2.47727 2.48388 2.52659 2.54778 2.57454 2.59287 2.60033 2.61029 2.61215 2.62660 2.64777 2.69051 2.69296 2.73210 2.74811 2.75399 2.75920 2.76249 2.78589 2.79255 2.80970 2.85578 2.86143 2.86611 2.88470 2.90942 2.91531 2.94802 2.96426 2.97884 2.98300 3.00357 3.01684 3.02318 3.04728 3.05461 3.08135 3.08765 3.09514 3.12042 3.14439 3.19982 3.23734 3.28317 3.34318 3.38430 3.40012 3.42104 3.48033 3.56190 3.61069 3.63729 3.76091 3.76415 3.78662 3.79354 3.95844 3.98474 3.98892 4.00332 4.04149 4.04425 4.12426 4.13602 4.21212 4.61200 4.81067 4.99921 5.01250 5.04282 5.08257 5.09275 5.14776 5.43140 5.48791 5.64150 7.21806 7.96818 13.94010 13.97413 13.99952 17.36528 17.37541 17.48586 23.56506 23.88323 23.89000 23.89914 23.92319 24.01280 24.07966 24.15877 24.45262 35.89169 49.86410 49.86994 49.90814 163.33187 189.16665 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.158014 0.083058 -0.167683 -0.108029 -0.204836 -0.182857 -0.371721 0.288546 0.261027 -0.543837 -0.550542 2.097981 -0.322570 -0.346217 -1.438340 0.149517 0.158244 0.147138 0.145633 0.192884 0.171146 0.165880 0.192051 0.175633 0.165909 -0.00000 -5.6054 0.2415 -1.8193 5.8982 -128.6332 -87.2931 -108.4214 -2.1200 -1.2193 1.4893 -20.5172 20.8228 -0.3055 -2.1200 -1.2193 1.4893 -350.3683 15.7560 -11.0806 -27.9839 -17.2722 -38.0085 -10.5862 3.1344 -3.8980 -21.9271 -6706.0037 -817.7529 -590.8303 -41.0583 -99.8372 -38.8328 7.0416 28.4127 3.2761 -856.3364 -960.6091 -244.5170 13.8515 9.5467 4.7708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Cyanophos CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1369.2424333 RMSD=8.791e-09 PG=C01 [X(C9H10N1O3P1S1)] 0 1.7597945477 -0.0526872835 -1.9849037925 0 1.8519504926 -0.1011227654 -0.0539395141 0 0.6213766645 -0.848512343 0.7090830544 0 3.0983798093 -0.8547816903 0.6133861875 0 1.8609581148 1.297610126 0.7292962415 0 -5.9007523346 0.5665090607 -0.2450050102 0 -0.710066592 -0.5254204764 0.4804760904 0 -1.4505576604 -1.3087253104 -0.3982593719 0 -1.2829551725 0.5377044659 1.1727937148 0 -2.7969479717 -1.0262829737 -0.587195251 0 -2.6286252066 0.821509874 0.9819538736 0 -3.3927184676 0.0404458613 0.1017470109 0 3.5234231135 -2.1616809592 0.1680498151 0 2.709434756 2.3932602032 0.3195611402 0 -4.7799317115 0.331219372 -0.0908041265 0 -0.9648868363 -2.1189778686 -0.9255382946 0 -0.6679783962 1.1259240425 1.8409976487 0 -3.3893545498 -1.624037375 -1.268362601 0 -3.0933379495 1.6434186929 1.5119824674 0 3.69612999 -2.1585269267 -0.9101133623 0 2.7701790882 -2.9083616757 0.4286206782 0 4.4505082749 -2.368396817 0.6986310012 0 2.5588554436 2.6149258629 -0.7387952509 0 3.756192712 2.1474241539 0.5099626102 0 2.409817283 3.2431638354 0.9292766569 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C9H10NO3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7598,-.0527,-1.9849;1.8519,-.1011,-.0539;.6214,-.8485,.7091;3.0984,-.8548,.6134;1.861,1.2976,.7293;-5.9008,.5665,-.245;-.7101,-.5254,.4805;-1.4506,-1.3087,-.3983;-1.283,.5377,1.1728;-2.7969,-1.0263,-.5872;-2.6286,.8215,.982;-3.3927,.0404,.1017;3.5234,-2.1617,.1681;2.7094,2.3933,.3196;-4.7799,.3312,-.0908;-.9649,-2.119,-.9255;-.668,1.1259,1.841;-3.3894,-1.624,-1.2684;-3.0933,1.6434,1.512;3.6961,-2.1585,-.9101;2.7702,-2.9084,.4286;4.4505,-2.3684,.6986;2.5589,2.6149,-.7388;3.7562,2.1474,.51;2.4098,3.2432,.9293; 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 Cyanophos CONF1 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 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 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 781 A 691 A 691 1008 781 63 63 1220.9095107530 25 25 25 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 -0.0238509441 0.000000 1.933769 0.000000 3.030990 1.629450 0.000000 3.030887 1.602158 2.478859 0.000000 3.033219 1.603120 2.478470 2.485445 0.000000 7.880015 7.783742 6.741716 9.151026 7.856712 0.000000 3.521617 2.651332 1.389025 3.824972 3.161569 5.353676 0.000000 3.794922 3.533188 2.393933 4.682128 4.362396 4.831586 1.390708 0.000000 4.424697 3.426457 2.400647 4.631204 3.264711 4.830635 1.392027 2.430144 0.000000 4.864708 4.769962 3.660175 6.018779 5.369331 3.505379 2.397052 1.388610 2.799248 0.000000 5.368863 4.690403 3.664143 5.978661 4.521821 3.503893 2.397200 2.798345 1.388450 2.430000 0.000000 5.559782 5.248889 4.155967 6.572485 5.438327 2.585965 2.767718 2.417076 2.417749 1.402674 1.403091 0.000000 3.491912 2.662518 3.230945 1.444636 3.878851 9.819813 4.549439 5.078260 5.603344 6.465803 6.885460 7.258565 0.000000 3.492139 2.663969 3.875668 3.284416 1.445076 8.819925 4.498620 5.614757 4.484448 6.544901 5.603931 6.543657 4.629581 0.000000 6.819312 6.646062 5.586208 7.998142 6.760761 1.155586 4.198094 3.724068 3.723998 2.453863 2.453429 1.430380 8.673365 7.778883 0.000000 3.579902 3.572953 2.608122 4.525110 4.732542 5.660188 2.140382 1.081854 3.400313 2.159839 3.879822 3.407755 4.619814 5.950731 4.610294 0.000000 4.681958 3.383264 2.615734 4.428959 2.767829 5.660943 2.140030 3.399150 1.081987 3.880802 2.162119 3.409907 5.583453 3.915077 4.612112 4.274490 0.000000 5.431050 5.591545 4.538468 6.798782 6.331860 3.486097 3.382895 2.148356 3.881918 1.082703 3.409301 2.155856 7.080878 7.473648 2.672710 2.498107 4.963496 0.000000 6.217546 5.472789 4.544609 6.736902 5.027647 3.482573 3.383467 3.881096 2.148287 3.409062 1.082785 2.155902 7.750256 5.971290 2.671215 4.962604 2.501684 4.300490 0.000000 3.055999 2.892567 3.713764 2.092393 4.242688 9.998417 4.900545 5.241426 6.033196 6.598963 7.243139 7.490735 1.091913 4.817098 8.872076 4.661210 6.115691 7.114641 8.149737 0.000000 3.873094 2.992758 2.989814 2.087833 4.313617 9.365551 4.218200 4.588811 5.371877 5.963808 6.585226 6.839855 1.092157 5.303091 8.232184 4.050628 5.485544 6.516832 7.501547 1.792162 0.000000 4.450147 3.529787 4.119758 2.031391 4.488465 10.800589 5.484130 6.094969 6.445375 7.481994 7.769807 8.226482 1.087996 5.084133 9.649464 5.659208 6.301919 8.117055 8.582879 1.789187 1.785490 0.000000 3.050811 2.888886 4.224403 3.762759 2.092289 8.718073 4.694065 5.620178 4.767445 6.478118 5.752154 6.538784 4.956686 1.091755 7.713171 5.904361 4.391459 7.323282 6.160935 4.910050 5.649267 5.520693 0.000000 3.879492 3.000015 4.340778 3.075167 2.088589 9.814574 5.205040 6.315068 5.331374 7.363411 6.538098 7.464109 4.328911 1.091966 8.747853 6.523147 4.731639 8.273162 6.940759 4.534472 5.151680 4.572779 1.792086 0.000000 4.447203 3.530182 4.470886 4.167381 2.031359 8.809596 4.912975 6.114290 4.584253 6.902048 5.590446 6.679194 5.570631 1.088053 7.823840 6.601631 3.845356 7.883506 5.760508 5.849463 6.182377 5.975553 1.788675 1.785832 0.000000 C9H10NO3PS 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.755,-.5608,1.8405;-1.8049,.0463,.0052;-.5947,-.4663,-.958;-3.0707,-.3721,-.8834;-1.7281,1.6251,-.2622;5.9646,.1963,.4515;.7452,-.3102,-.6269;1.4264,-1.3813,-.0587;1.3847,.8913,-.9184;2.7802,-1.2509,.2215;2.7378,1.0224,-.636;3.4427,-.0483,-.0655;-3.5687,-1.728,-.9057;-2.5316,2.5635,.4874;4.8375,.0866,.2211;.89,-2.2943,.1628;.8145,1.7016,-1.3532;3.3271,-2.0732,.6652;3.2539,1.9484,-.8563;-3.7658,-2.0775,.1098;-2.8467,-2.3831,-1.3981;-4.4923,-1.6949,-1.4799;-2.3949,2.4089,1.5595;-3.5844,2.452,.2198;-2.1772,3.5514,.2006; 1.0637276 0.2449435 0.2325612 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= 691 RedAO= T EigKep= 1.23D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 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= 770 770 770 770 770 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1369.24540096469 -1369.32549118733 -0.080090222642 -1369.32194257893 0.003548608402 -1369.32788723605 -0.005944657124 -1369.32797146642 -0.000084230369 -1369.32800027959 -0.000028813175 -1369.32800131960 -0.000001040001 -1369.32800138554 -0.000000065942 -1369.32800140862 -0.000000023086 -1369.32800140920 -0.000000000579 -1369.32800140966 -0.000000000462 -1369.32800140981 -0.000000000141 -1369.32800140971 0.000000000091 -1369.32800141 13 1.365356775558e+03 -5.670815116686e+03 1.715244679910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548513938 LenY= 7547903196 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. PT3913S 2024-08-23T07:44:41.000 -88.81937 -77.20651 -19.18807 -19.17852 -19.17770 -14.31721 -10.27086 -10.24557 -10.24522 -10.23296 -10.21507 -10.21447 -10.21408 -10.20580 -10.20556 -7.90674 -6.68284 -5.87015 -5.86400 -5.86392 -4.84585 -4.84523 -4.84313 -1.11964 -1.07160 -1.05849 -0.91853 -0.89076 -0.80124 -0.78743 -0.76664 -0.72148 -0.72095 -0.67462 -0.65314 -0.60326 -0.57797 -0.56006 -0.54302 -0.51425 -0.49945 -0.48832 -0.48507 -0.47960 -0.47107 -0.46796 -0.45977 -0.42929 -0.42732 -0.40984 -0.40391 -0.37871 -0.37014 -0.36152 -0.35897 -0.35336 -0.34737 -0.34360 -0.33840 -0.29280 -0.27390 -0.26198 -0.26143 -0.06601 -0.04706 -0.01165 -0.00115 0.00129 0.00741 0.01409 0.02006 0.02113 0.02268 0.02557 0.03426 0.03872 0.04216 0.04544 0.04999 0.05462 0.05906 0.05958 0.06573 0.06986 0.07326 0.07819 0.08379 0.08651 0.08898 0.09149 0.09876 0.10316 0.10577 0.11282 0.11387 0.12045 0.12321 0.12491 0.13126 0.13493 0.14118 0.14353 0.15011 0.15557 0.15678 0.15750 0.16609 0.17059 0.17340 0.17754 0.18238 0.18795 0.18954 0.19155 0.19711 0.20226 0.20602 0.21124 0.21417 0.21618 0.21807 0.22006 0.22649 0.23162 0.23664 0.24380 0.24511 0.25323 0.25769 0.25924 0.26236 0.26537 0.26914 0.27023 0.27504 0.28097 0.28365 0.28584 0.28706 0.28975 0.29625 0.29927 0.30760 0.31207 0.31484 0.31998 0.32269 0.32999 0.33149 0.33987 0.34203 0.34832 0.35013 0.35455 0.36020 0.36862 0.37437 0.38754 0.39290 0.39456 0.39645 0.39967 0.41705 0.41841 0.42551 0.42881 0.43619 0.44175 0.44672 0.45352 0.46098 0.46472 0.47566 0.47801 0.48229 0.48549 0.48582 0.49312 0.50141 0.50884 0.51298 0.51610 0.52330 0.53030 0.53806 0.54733 0.54847 0.55129 0.56022 0.56800 0.57161 0.57518 0.58061 0.58636 0.59544 0.59809 0.60548 0.60995 0.61749 0.62533 0.62791 0.63207 0.64505 0.65111 0.65727 0.66298 0.67077 0.67457 0.68488 0.68511 0.69288 0.70141 0.70812 0.71231 0.71790 0.72312 0.73599 0.74497 0.74692 0.76148 0.76209 0.77558 0.77610 0.78581 0.78974 0.79648 0.80055 0.81152 0.81568 0.82255 0.82530 0.83216 0.84122 0.84652 0.85071 0.87248 0.87565 0.88156 0.88560 0.89396 0.90476 0.90800 0.91516 0.92845 0.93166 0.93815 0.94875 0.95178 0.96160 0.97006 0.97722 0.98911 0.99555 1.00034 1.01437 1.01753 1.01997 1.03998 1.04581 1.05939 1.06476 1.06831 1.07584 1.08342 1.08556 1.09431 1.10039 1.10233 1.10798 1.11678 1.12176 1.13521 1.13693 1.15202 1.16115 1.16380 1.17221 1.17816 1.18284 1.18608 1.19702 1.20018 1.20614 1.20970 1.21698 1.23035 1.23397 1.24153 1.24716 1.25282 1.26721 1.27952 1.28471 1.28558 1.29284 1.29797 1.30597 1.31135 1.31644 1.32378 1.32492 1.32781 1.33426 1.34629 1.35713 1.36382 1.37175 1.37382 1.37661 1.38285 1.39499 1.41428 1.41791 1.42220 1.43539 1.44398 1.45246 1.46561 1.47011 1.47857 1.48507 1.49802 1.50723 1.51600 1.51988 1.52376 1.55047 1.55918 1.57018 1.57391 1.58374 1.60047 1.61250 1.62713 1.63720 1.65106 1.67309 1.69593 1.69728 1.71368 1.71885 1.72963 1.74135 1.75314 1.77548 1.78584 1.79985 1.82050 1.82927 1.84853 1.85283 1.86356 1.87674 1.89061 1.90666 1.91134 1.92160 1.92648 1.93338 1.94909 1.95450 1.96060 1.97133 1.99037 2.01151 2.03304 2.03522 2.04038 2.05067 2.05705 2.05980 2.07761 2.09083 2.10335 2.12374 2.12774 2.14025 2.14526 2.18408 2.18984 2.23443 2.23747 2.24757 2.26780 2.28212 2.29472 2.31706 2.33589 2.34704 2.34835 2.36692 2.39255 2.40997 2.41590 2.42591 2.43622 2.46198 2.46850 2.49298 2.52151 2.54100 2.59500 2.60457 2.62887 2.65835 2.67012 2.69721 2.72303 2.74628 2.75323 2.76468 2.76860 2.77483 2.77880 2.78467 2.79207 2.80425 2.81396 2.84066 2.85403 2.86337 2.87287 2.88223 2.89155 2.90124 2.90801 2.91616 2.93164 2.94886 2.96860 2.97711 2.98576 3.00065 3.00693 3.01064 3.02507 3.03097 3.05247 3.06445 3.08429 3.09609 3.10144 3.11412 3.13090 3.15836 3.19100 3.22033 3.23067 3.23348 3.23892 3.25252 3.27296 3.28009 3.28821 3.30312 3.31006 3.31716 3.32996 3.34282 3.35498 3.36221 3.38141 3.39137 3.39778 3.43345 3.43693 3.49243 3.50143 3.52519 3.52994 3.54207 3.55227 3.55773 3.57550 3.57722 3.58915 3.59985 3.60445 3.61967 3.63719 3.64979 3.66330 3.66951 3.67718 3.68049 3.69482 3.72806 3.75274 3.77416 3.78032 3.79229 3.79621 3.80184 3.83488 3.84040 3.85503 3.87576 3.88739 3.90591 3.91867 4.05258 4.06758 4.09558 4.11102 4.15914 4.16508 4.17736 4.20105 4.21050 4.22616 4.24165 4.24216 4.24750 4.26724 4.28092 4.28375 4.30258 4.30885 4.31259 4.31366 4.33124 4.36189 4.36334 4.38345 4.39313 4.40029 4.40670 4.42666 4.43101 4.44018 4.44717 4.46770 4.46818 4.47347 4.48710 4.49259 4.50849 4.53604 4.54677 4.60382 4.62989 4.70271 4.70967 4.71236 4.72587 4.72965 4.74136 4.75734 4.80233 4.80921 4.84691 4.85067 4.94819 4.99609 5.00221 5.03453 5.06345 5.10095 5.11499 5.13407 5.15802 5.19392 5.19774 5.22240 5.24099 5.24977 5.28154 5.35154 5.38299 5.40120 5.41490 5.44967 5.46143 5.46727 5.52419 5.54698 5.56045 5.59948 5.61146 5.64425 5.65821 5.66342 5.76199 5.78307 5.79367 5.80571 5.81301 5.81884 5.82999 5.89449 5.92264 5.93500 5.97156 6.11473 6.16097 6.30408 6.31256 6.35208 6.37068 6.42711 6.48746 6.65623 6.71279 7.01223 7.06460 7.08284 7.11437 7.13051 7.14382 7.18130 7.24795 7.25472 7.27080 7.28814 7.30903 7.31523 7.32144 7.32255 7.33146 7.34333 7.42123 7.47070 7.50889 7.54156 7.56192 7.58828 7.59971 7.70666 7.82836 7.89206 7.89932 7.90874 7.91802 7.92107 7.92560 7.98252 8.02366 8.08187 8.08598 8.09343 8.12695 8.16230 8.26770 8.27016 8.31587 8.44096 8.44812 8.50505 8.66797 9.36000 10.20303 10.21697 10.87849 10.93375 11.17893 14.23213 14.24505 14.30463 14.36260 14.38080 14.39351 14.40728 14.41500 14.41829 14.47398 14.47731 14.58245 14.66365 14.75948 14.78040 14.88159 14.89752 15.00762 17.51023 17.52239 17.76573 24.07370 24.24720 24.25744 24.91750 25.06416 25.26518 25.37920 25.41215 25.78695 37.03809 50.12710 50.13365 50.20998 164.36088 189.33118 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.566675 0.998942 -0.772888 -0.548590 -0.513085 -1.050250 0.364516 0.056107 -0.265505 -0.492381 -0.138929 1.065855 -0.090163 -0.126972 0.465632 0.151406 0.154896 0.154869 0.154059 0.185928 0.162184 0.151276 0.185036 0.163549 0.151185 -0.00000 -5.6352 0.2810 -1.9886 5.9824 -128.6625 -87.3257 -107.4362 -2.3015 -0.9079 1.3717 -20.8543 20.4824 0.3720 -2.3015 -0.9079 1.3717 -352.3464 15.6652 -11.6151 -27.2651 -16.5648 -38.7127 -11.6117 2.9657 -4.1973 -20.8730 -6696.2885 -822.5317 -588.2329 -44.4754 -97.8554 -38.3133 5.9459 28.6818 3.4785 -861.6203 -956.7920 -244.3272 11.8428 9.8346 4.1835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Single Point Cyanophos CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1369.3280014 RMSD=2.783e-09 Dipole=2.2239762,-0.2665251,0.7228657 Quadrupole=-15.2420582,13.9328481,1.3092102,3.3570772,0.5139435,3.8722502 PG=C01 [X(C9H10N1O3P1S1)] 0 1.7597945477 -0.0526872835 -1.9849037925 0 1.8519504926 -0.1011227654 -0.0539395141 0 0.6213766645 -0.848512343 0.7090830544 0 3.0983798093 -0.8547816903 0.6133861875 0 1.8609581148 1.297610126 0.7292962415 0 -5.9007523346 0.5665090607 -0.2450050102 0 -0.710066592 -0.5254204764 0.4804760904 0 -1.4505576604 -1.3087253104 -0.3982593719 0 -1.2829551725 0.5377044659 1.1727937148 0 -2.7969479717 -1.0262829737 -0.587195251 0 -2.6286252066 0.821509874 0.9819538736 0 -3.3927184676 0.0404458613 0.1017470109 0 3.5234231135 -2.1616809592 0.1680498151 0 2.709434756 2.3932602032 0.3195611402 0 -4.7799317115 0.331219372 -0.0908041265 0 -0.9648868363 -2.1189778686 -0.9255382946 0 -0.6679783962 1.1259240425 1.8409976487 0 -3.3893545498 -1.624037375 -1.268362601 0 -3.0933379495 1.6434186929 1.5119824674 0 3.69612999 -2.1585269267 -0.9101133623 0 2.7701790882 -2.9083616757 0.4286206782 0 4.4505082749 -2.368396817 0.6986310012 0 2.5588554436 2.6149258629 -0.7387952509 0 3.756192712 2.1474241539 0.5099626102 0 2.409817283 3.2431638354 0.9292766569