Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization iprobenfos CONF43 gas EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 538 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H21O3PS)] C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 267.17606099999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3971,1.6652,-1.0586;.991,.0472,.11;2.467,-.2117,-.4457;.2071,-1.1971,-.4936;.8483,.2789,1.5626;3.5568,.6227,-.0032;-.2673,-2.2709,.3473;-.9951,2.2492,-.0185;4.2378,-.0329,1.1817;4.4776,.811,-1.1896;-1.338,-2.9896,-.4445;.8841,-3.1744,.7466;-2.1325,1.2771,.0679;-2.9111,.992,-1.0506;-2.4306,.6507,1.2726;-3.9744,.1099,-.9635;-3.4968,-.2345,1.3615;-4.2719,-.5062,.2456;3.1661,1.601,.3006;-.7173,-1.8372,1.2444;-1.3098,3.1791,-.4946;-.6072,2.496,.9679;4.6242,-1.0171,.9126;5.0766,.5777,1.5175;3.5474,-.1439,2.0169;4.8746,-.1452,-1.5334;5.3196,1.4457,-.9129;3.957,1.2858,-2.0209;-.9288,-3.4332,-1.3531;-1.7674,-3.79,.1587;-2.141,-2.3065,-.7189;.5127,-4.0085,1.343;1.6196,-2.6431,1.3511;1.3864,-3.5819,-.1314;-2.6754,1.4595,-1.9991;-1.8189,.8494,2.143;-4.574,-.0988,-1.8398;-3.7197,-.7114,2.3071;-5.1043,-1.1943,.3147; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484675/Gau-1268287.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484675/" 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 iprobenfos CONF43 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.0823 1.8333 1.5982 1.5897 1.4779 1.4422 1.444 1.5158 1.5136 1.0964 1.5132 1.517 1.0933 1.4987 1.0912 1.0883 1.0911 1.0905 1.0892 1.0909 1.0901 1.0898 1.0908 1.0903 1.0894 1.0906 1.0902 1.0906 1.3923 1.3902 1.3843 1.0834 1.3886 1.0822 1.3893 1.0821 1.3855 1.0822 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 98.3786 101.1951 104.7455 113.7172 101.3349 117.149 116.6347 119.8336 121.5271 109.2178 106.928 109.3846 113.1559 109.2404 108.8434 106.3114 110.291 108.548 113.0715 109.0571 109.432 113.7328 104.0628 108.4096 111.0399 111.4295 107.756 110.884 110.1267 111.0187 107.9772 108.7629 107.9698 111.0591 110.083 111.1925 108.018 108.3766 107.9988 111.3226 109.744 110.8305 108.061 108.764 108.0172 109.9385 111.5777 111.1113 107.412 108.1381 108.5279 120.7236 120.3269 118.9486 120.6277 119.5582 119.8119 120.4859 119.5424 119.9688 120.1195 119.8339 120.0466 120.1986 119.6676 120.1338 119.6162 120.1498 120.234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -161.786 93.1873 -35.2721 -65.2953 173.7453 59.2438 79.2721 -173.012 -44.9419 -145.3096 109.7678 -18.6332 93.4601 -143.7611 -26.0517 160.7731 -76.3029 43.5773 59.536 178.9852 -61.489 -59.4409 60.0082 179.534 179.137 -61.4139 58.1119 -60.949 179.4676 59.8228 59.3416 -60.2417 -179.8865 -179.0129 61.4037 -58.2411 62.8407 -177.5753 -58.3554 -58.3169 61.267 -179.5131 179.6966 -60.7195 58.5005 -177.3957 63.5413 -57.7232 -58.5168 -177.5798 61.1557 63.2593 -55.8037 -177.0682 -67.4388 112.9201 49.5304 -130.1107 169.6622 -9.979 -178.9714 1.5669 0.6746 -178.7871 178.9819 -1.6302 -0.6656 178.7224 -0.2801 179.7085 179.1803 -0.8311 0.2637 -179.7272 -179.1217 0.8874 -0.1321 179.8759 179.8793 -0.1127 0.1402 -179.8678 -179.8689 0.1231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 556 A 538 A 844 556 1769.6276399298 39 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= 538 RedAO= T EigKep= 1.77D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 Berny optimization. local minimum Step number 17 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00473 0.00565 0.00570 0.00603 0.00692 0.00790 0.01150 0.01195 0.01744 0.02055 0.02228 0.02247 0.02261 0.02267 0.02271 0.02285 0.02380 0.03214 0.03561 0.04167 0.04484 0.05122 0.05307 0.05725 0.05775 0.05788 0.05804 0.05805 0.05828 0.05837 0.05860 0.06845 0.06988 0.07803 0.08158 0.11723 0.13265 0.14052 0.14290 0.15242 0.15531 0.15954 0.15984 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16008 0.16021 0.16035 0.16045 0.16237 0.16360 0.16905 0.17441 0.18796 0.19502 0.20394 0.21101 0.21585 0.22025 0.22034 0.23452 0.24027 0.25005 0.25540 0.26360 0.27573 0.30722 0.31015 0.31256 0.31979 0.32581 0.34074 0.34453 0.34601 0.34695 0.34715 0.34735 0.34756 0.34772 0.34776 0.34787 0.34807 0.34847 0.34873 0.34940 0.35015 0.35196 0.35588 0.35683 0.35728 0.35740 0.35850 0.37136 0.39463 0.43166 0.43206 0.47239 0.47826 0.47996 0.50981 0.52616 0.54782 0.68500 0.84031 -2.50069183e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.99004 3.52806 3.03729 3.01814 2.81104 2.77565 2.77630 2.87403 2.86848 2.06967 2.86709 2.87499 2.06523 2.84334 2.06281 2.05721 2.06610 2.06673 2.06179 2.06542 2.06598 2.06280 2.06553 2.06640 2.06057 2.06670 2.06334 2.06505 2.64399 2.64240 2.62964 2.05055 2.63503 2.04771 2.63805 2.04897 2.63280 2.04930 2.04890 1.70979 1.79778 1.83467 1.98190 1.77583 2.02604 2.01947 2.09557 2.12821 1.89586 1.85192 1.88587 1.99113 1.91827 1.91692 1.83980 1.91045 1.87100 1.98785 1.92511 1.92430 1.99754 1.79662 1.87078 1.94413 1.94577 1.90096 1.92150 1.91988 1.92497 1.89454 1.90392 1.89855 1.92288 1.92157 1.93051 1.89551 1.89513 1.89753 1.92581 1.91745 1.92554 1.89587 1.90179 1.89683 1.91721 1.93877 1.92420 1.88923 1.89785 1.89571 2.10998 2.09582 2.07738 2.10483 2.08534 2.09297 2.10149 2.08064 2.10072 2.09579 2.09183 2.09557 2.09828 2.08903 2.09588 2.08855 2.09634 2.09829 -2.79729 1.63250 -0.59176 -1.15062 3.02012 1.01670 1.36761 -3.01752 -0.80934 -2.54200 1.87169 -0.34078 1.60936 -2.52601 -0.47099 2.70937 -1.42895 0.65823 1.04325 3.13031 -1.05866 -1.01833 1.06872 -3.12025 3.10317 -1.09296 1.00126 -1.05106 -3.14126 1.04437 1.03549 -1.05471 3.13091 -3.08529 1.10770 -0.98986 1.08591 -3.10740 -1.01650 -1.00863 1.08125 -3.11104 3.10014 -1.09316 0.99773 -3.10307 1.09045 -1.01191 -1.04881 -3.13848 1.04235 1.12603 -0.96363 -3.06600 -1.27227 1.86625 0.75665 -2.38802 2.88410 -0.26057 -3.13567 0.01586 0.00896 -3.12270 3.13432 -0.03505 -0.01028 3.10353 -0.00162 3.13986 3.12999 -0.01171 0.00430 -3.14137 -3.10919 0.02833 -0.00449 -3.14158 3.13721 0.00012 0.00316 3.14024 -3.13434 0.00274 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00001 -0.00002 3.99003 3.52807 3.03728 3.01814 2.81103 2.77567 2.77631 2.87402 2.86848 2.06967 2.86708 2.87498 2.06523 2.84334 2.06281 2.05721 2.06611 2.06673 2.06179 2.06542 2.06598 2.06280 2.06554 2.06640 2.06057 2.06670 2.06334 2.06505 2.64399 2.64240 2.62965 2.05055 2.63503 2.04771 2.63805 2.04897 2.63281 2.04930 2.04890 1.70980 1.79777 1.83468 1.98191 1.77580 2.02604 2.01948 2.09556 2.12823 1.89585 1.85193 1.88586 1.99113 1.91828 1.91691 1.83981 1.91043 1.87100 1.98786 1.92511 1.92431 1.99755 1.79661 1.87077 1.94414 1.94576 1.90095 1.92151 1.91988 1.92498 1.89453 1.90391 1.89855 1.92289 1.92157 1.93052 1.89550 1.89513 1.89752 1.92581 1.91745 1.92554 1.89587 1.90179 1.89682 1.91722 1.93877 1.92421 1.88922 1.89784 1.89570 2.10999 2.09582 2.07738 2.10484 2.08534 2.09297 2.10149 2.08064 2.10071 2.09579 2.09182 2.09557 2.09828 2.08903 2.09588 2.08855 2.09634 2.09828 -2.79728 1.63254 -0.59175 -1.15059 3.02015 1.01674 1.36755 -3.01758 -0.80941 -2.54171 1.87199 -0.34047 1.60944 -2.52592 -0.47091 2.70928 -1.42903 0.65815 1.04325 3.13029 -1.05868 -1.01834 1.06871 -3.12027 3.10316 -1.09298 1.00123 -1.05104 -3.14124 1.04440 1.03550 -1.05470 3.13093 -3.08527 1.10772 -0.98983 1.08591 -3.10740 -1.01651 -1.00862 1.08126 -3.11104 3.10015 -1.09316 0.99773 -3.10304 1.09048 -1.01188 -1.04878 -3.13845 1.04238 1.12607 -0.96360 -3.06596 -1.27228 1.86623 0.75664 -2.38803 2.88409 -0.26058 -3.13567 0.01583 0.00897 -3.12271 3.13433 -0.03505 -0.01028 3.10352 -0.00164 3.13986 3.13000 -0.01169 0.00429 -3.14137 -3.10919 0.02833 -0.00448 -3.14155 3.13721 0.00014 0.00316 3.14023 -3.13435 0.00272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001049 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.483233e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1114 1.867 1.6073 1.5971 1.4875 1.4688 1.4692 1.5209 1.5179 1.0952 1.5172 1.5214 1.0929 1.5046 1.0916 1.0886 1.0933 1.0937 1.0911 1.093 1.0933 1.0916 1.093 1.0935 1.0904 1.0936 1.0919 1.0928 1.3991 1.3983 1.3915 1.0851 1.3944 1.0836 1.396 1.0843 1.3932 1.0844 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 97.9639 103.0051 105.1189 113.5545 101.7474 116.0838 115.7071 120.0673 121.9372 108.6246 106.1075 108.0523 114.0833 109.9088 109.8311 105.4127 109.4605 107.2005 113.8957 110.3007 110.2545 114.4503 102.9388 107.1876 111.3903 111.4843 108.9169 110.0939 110.0009 110.2928 108.5489 109.0864 108.7789 110.1732 110.0978 110.6102 108.6048 108.5832 108.7203 110.3407 109.8618 110.3252 108.6256 108.9643 108.6804 109.8478 111.0835 110.2486 108.2449 108.7386 108.6159 120.8927 120.0817 119.0253 120.5981 119.4809 119.9185 120.4065 119.212 120.3622 120.0797 119.8529 120.0673 120.2223 119.6924 120.0849 119.6653 120.1113 120.2229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 -160.2731 93.5354 -33.9056 -65.926 173.0401 58.2525 78.3584 -172.8913 -46.3719 -145.6461 107.2397 -19.5254 92.2095 -144.7295 -26.986 155.2352 -81.873 37.7137 59.7741 179.3535 -60.657 -58.3461 61.2334 -178.7771 177.7988 -62.6217 57.3678 -60.2212 -179.9807 59.838 59.3289 -60.4306 179.3881 -176.7741 63.4663 -56.715 62.218 -178.0407 -58.2411 -57.7905 61.9509 -178.2496 177.6251 -62.6335 57.166 -177.7928 62.4782 -57.9783 -60.0924 -179.8214 59.7221 64.5168 -55.2122 -175.6687 -72.8958 106.9282 43.3526 -136.8234 165.2465 -14.9294 -179.6607 0.9085 0.5134 -178.9173 179.5836 -2.0084 -0.5891 177.8189 -0.0931 179.901 179.3352 -0.6707 0.2461 -179.9874 -178.1435 1.623 -0.2571 -179.999 179.7488 0.0069 0.181 179.9226 -179.5846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452784932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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4.297519 2.483172 2.482596 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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0.5867039 0.2453680 0.2019458 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= 551 551 551 551 551 MxSgAt= 39 MxSgA2= 39. 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= 538 RedAO= T EigKep= 1.81D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 550 549 550 550 550 MxSgAt= 39 MxSgA2= 39. 1 6.20517204e-02 1.53896995e-01 -9.38999113e-02 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 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004171765 0.006684870 -0.009494994 -0.000257680 0.002081278 -0.005998262 -0.001315649 -0.007488403 -0.002316257 -0.000526729 0.001535991 -0.004036803 -0.000650219 -0.000639458 0.009364293 0.009441539 0.006724436 0.002842110 -0.004458347 -0.008874114 0.006067402 -0.003710669 0.005128094 0.004227908 0.001667826 -0.001389872 0.004267349 0.002171632 0.001095904 -0.003562897 -0.003495525 -0.000893521 -0.001900164 0.003226823 -0.002439068 0.001976545 0.000005426 0.002467415 0.000505075 0.000197466 0.002038409 -0.004834813 0.002343132 0.000863268 0.004985664 -0.002727256 -0.001055559 -0.004316753 -0.000625890 -0.002332099 0.004504086 -0.004176551 -0.003443727 0.000305981 -0.001895977 -0.000794284 -0.000178767 0.000668054 0.002348210 -0.000173414 0.000015709 0.000439055 -0.001339481 0.000791308 -0.000796134 0.000745791 -0.000159255 -0.001476091 -0.001500057 0.001637288 0.001622878 0.000233782 -0.001958856 -0.000140353 0.000393176 -0.000457053 -0.001996501 0.000133674 0.001628514 0.001303791 0.001052081 -0.001726886 0.000228313 -0.000772667 0.001717794 0.000199715 -0.001303132 -0.000589337 -0.001500050 0.001512175 -0.000184323 0.001602229 -0.000280334 -0.001330105 -0.001460763 0.001093333 0.000750717 0.001505308 0.000207738 0.000221020 0.000339800 -0.002087607 0.000423537 0.000602432 -0.000906335 0.001376827 0.000067374 0.000507720 -0.000851484 -0.000346311 -0.001335533 -0.000273878 -0.000784862 0.001369069 -0.001084705 -0.001027602 0.000043320 0.009494994 0.002926582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1473.64416255198 -1473.64416303665 -0.000000484666 -1473.64416303996 -0.000000003305 -1473.64416304143 -0.000000001472 -1473.64416304175 -0.000000000324 -1473.64416304172 0.000000000034 -1473.64416304183 -0.000000000107 -1473.64416304174 0.000000000085 -1473.64416304 8 1.469389704993e+03 -6.981330750247e+03 2.282781966628e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 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) PT89642.600S 2024-09-11T11:15:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.014764 0.023226 0.068436 0.114595 -0.194497 -0.021005 -0.156102 -0.893211 -0.470905 -0.473215 -0.660594 -0.354505 1.328225 -0.886364 -0.197799 -0.233474 -0.219112 -0.096254 0.190262 0.187390 0.193589 0.227208 0.150584 0.139900 0.173031 0.153931 0.143423 0.154447 0.152219 0.145150 0.180890 0.141052 0.171191 0.160128 0.124390 0.146895 0.124155 0.125398 0.122558 -0.00000 -88.85408 -77.18044 -19.15189 -19.14730 -19.08616 -10.24301 -10.23818 -10.21532 -10.19130 -10.18098 -10.18034 -10.18010 -10.17959 -10.17672 -10.16802 -10.16463 -10.16418 -10.16093 -7.94089 -6.66241 -5.90439 -5.90121 -5.89475 -4.82457 -4.82401 -4.82306 -1.08134 -1.03625 -0.97090 -0.86920 -0.81014 -0.79862 -0.78651 -0.75376 -0.74447 -0.70063 -0.69790 -0.67325 -0.63334 -0.61492 -0.59889 -0.58992 -0.55866 -0.53462 -0.52150 -0.48677 -0.46994 -0.46748 -0.46665 -0.45886 -0.45323 -0.44519 -0.43108 -0.42958 -0.41953 -0.41724 -0.40420 -0.40199 -0.39793 -0.39470 -0.38896 -0.38377 -0.37420 -0.37014 -0.36495 -0.35932 -0.35436 -0.34672 -0.34237 -0.33391 -0.31700 -0.31391 -0.29739 -0.29231 -0.26402 -0.25905 -0.24761 -0.03209 -0.01951 -0.00933 0.00388 0.00569 0.01488 0.01929 0.02195 0.02773 0.02993 0.03309 0.04202 0.04369 0.04530 0.04849 0.05270 0.05819 0.06134 0.06188 0.06848 0.06867 0.07132 0.07555 0.08121 0.08290 0.08799 0.09400 0.09508 0.09855 0.10040 0.10389 0.10680 0.11133 0.11388 0.12041 0.12320 0.12566 0.12977 0.13069 0.13529 0.13718 0.13994 0.14287 0.14719 0.15222 0.15796 0.16074 0.16274 0.16397 0.16537 0.17001 0.17475 0.17509 0.17950 0.18283 0.18537 0.18884 0.19151 0.19277 0.19526 0.20102 0.20391 0.20772 0.20960 0.21223 0.21698 0.22063 0.22126 0.22405 0.22872 0.23045 0.23421 0.23456 0.23660 0.24126 0.24506 0.24722 0.24769 0.25155 0.25530 0.25713 0.26030 0.26587 0.27244 0.27407 0.27834 0.28114 0.28634 0.29147 0.29453 0.30331 0.30491 0.31529 0.31741 0.32072 0.32355 0.32795 0.33121 0.33350 0.34138 0.34790 0.35418 0.35908 0.36077 0.36388 0.37180 0.37473 0.38367 0.38964 0.40070 0.40245 0.40505 0.41448 0.41805 0.42842 0.43663 0.44947 0.45459 0.46423 0.47124 0.48547 0.48754 0.50461 0.50916 0.51608 0.51946 0.53283 0.53905 0.54281 0.54368 0.54753 0.55753 0.56193 0.56452 0.57145 0.57560 0.58249 0.58543 0.59213 0.59795 0.61747 0.62010 0.62263 0.62813 0.63161 0.63598 0.64482 0.65026 0.65395 0.66538 0.66930 0.67584 0.67897 0.68676 0.69041 0.69582 0.69964 0.70338 0.70563 0.70909 0.71256 0.72509 0.72981 0.73629 0.73803 0.73850 0.74812 0.74911 0.75412 0.76228 0.77058 0.77887 0.78254 0.78328 0.78970 0.79939 0.82005 0.82103 0.83588 0.84339 0.85253 0.85706 0.87762 0.88476 0.88964 0.89000 0.90237 0.91505 0.92263 0.92690 0.93623 0.94832 0.96014 0.97428 0.99011 0.99889 1.00757 1.01512 1.02470 1.03395 1.03504 1.05625 1.07296 1.07793 1.08364 1.09351 1.09966 1.12014 1.12472 1.13183 1.14575 1.14632 1.16317 1.18017 1.18867 1.19216 1.22643 1.22920 1.25216 1.26314 1.27564 1.29115 1.30588 1.33092 1.36178 1.37494 1.38468 1.41511 1.42505 1.44333 1.44654 1.45568 1.46276 1.46910 1.47064 1.48146 1.49083 1.50652 1.50901 1.51862 1.52831 1.53588 1.54500 1.55066 1.55673 1.55844 1.56475 1.57567 1.58132 1.58513 1.58563 1.59954 1.61547 1.62117 1.62852 1.63706 1.64010 1.64618 1.65255 1.65760 1.66676 1.67025 1.67356 1.68761 1.70652 1.70985 1.71310 1.71884 1.74335 1.75219 1.75899 1.76878 1.77458 1.78070 1.78621 1.79226 1.80010 1.81448 1.82453 1.83335 1.84130 1.85252 1.85940 1.87577 1.89358 1.90243 1.91168 1.91705 1.92890 1.93760 1.94237 1.94856 1.95377 1.95833 1.97194 1.97885 1.99338 2.00365 2.00736 2.01354 2.04762 2.05810 2.07237 2.07528 2.09228 2.10428 2.10842 2.11623 2.13075 2.15299 2.18079 2.19440 2.21121 2.23453 2.25816 2.27981 2.29148 2.31204 2.32968 2.35032 2.36116 2.37029 2.38152 2.38967 2.39673 2.41604 2.42778 2.46059 2.47282 2.48253 2.50007 2.51312 2.51729 2.52046 2.52923 2.53264 2.54455 2.55122 2.56521 2.57307 2.58665 2.59410 2.59990 2.61189 2.61869 2.63582 2.64064 2.66361 2.67188 2.68472 2.68760 2.69884 2.70488 2.70998 2.71654 2.71871 2.73665 2.75509 2.77326 2.77816 2.79954 2.80159 2.81476 2.83661 2.85168 2.86037 2.86664 2.86860 2.88488 2.89012 2.89788 2.90513 2.91444 2.92249 2.93186 2.94431 2.95151 2.95536 2.96380 2.97299 2.98246 2.98594 3.01169 3.03744 3.07911 3.10270 3.10968 3.12663 3.13988 3.15744 3.17284 3.18059 3.18267 3.27089 3.27806 3.37004 3.40295 3.40640 3.41967 3.46847 3.52093 3.55121 3.60906 3.63281 3.69714 3.77640 3.78086 3.78670 3.79501 3.80269 3.84098 3.84929 3.85071 3.85920 3.94617 3.95990 3.99087 4.03336 4.14046 4.14629 4.15732 4.16233 4.28670 4.29401 4.30153 4.84425 5.10664 5.12557 5.14801 5.16867 5.19645 5.23975 5.29342 5.47403 5.54004 7.34748 7.98193 14.04953 14.07222 14.11416 17.37274 17.49149 17.49898 23.63613 23.79473 23.81364 23.86045 23.96048 23.96533 23.97319 23.97529 23.97787 23.99000 24.07457 24.09829 24.19278 49.93825 49.94603 49.96416 163.47544 189.17732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.002599 0.059184 0.042422 0.100608 -0.240230 -0.044405 -0.167739 -0.842911 -0.461986 -0.459287 -0.629628 -0.382682 1.239284 -0.835578 -0.245873 -0.196072 -0.100112 -0.183468 0.190556 0.190196 0.192026 0.232084 0.150143 0.141123 0.177320 0.155531 0.144385 0.155322 0.152923 0.145066 0.190343 0.142038 0.167086 0.161036 0.123619 0.161008 0.125537 0.124247 0.124284 -0.00000 2.56250719e-02 1.73797384e-01 -8.28755113e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0651 0.4417 -0.2106 0.4937 -112.4331 -116.1621 -129.6903 3.8963 -2.2291 1.2849 6.9954 3.2664 -10.2618 3.8963 -2.2291 1.2849 -58.0437 11.0657 -6.1906 -0.6151 8.7929 -8.8363 1.4565 1.5925 1.7446 10.5114 -5048.5943 -1917.6002 -742.0240 145.4441 -104.6850 -7.1171 3.9746 2.7446 1.6046 -1213.1724 -990.4441 -447.3129 33.3223 -4.5500 4.4842 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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) 0 1-A -1473.644163 2.953E-9 3.65E-6 4.9414291,1.6596461,-6.6010752,3.3520843,1.047742,-3.1496782 C01 [X(C13H21O3P1S1)] -0.0181695 -0.1894797 -0.038702 0.000005279 -0.000004940 0.000003646 -0.000010673 0.000013242 0.000003897 -0.000007307 -0.000004688 -0.000006793 0.000014085 -0.000007068 0.000003336 0.000004763 -0.000001992 -0.000008560 0.000010604 0.000004835 0.000007855 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3913,1.6475,-1.1684;1.0065,.0521,.0703;2.5129,-.2242,-.4172;.2416,-1.2317,-.4933;.8283,.3237,1.5219;3.6032,.6535,.0281;-.2247,-2.3087,.3905;-1.0297,2.2551,-.121;4.2149,.066,1.2905;4.5679,.7523,-1.1397;-1.3752,-2.9665,-.348;.9307,-3.2503,.6953;-2.1752,1.2867,-.0032;-3.0364,1.0581,-1.0819;-2.3899,.5973,1.1942;-4.0982,.1664,-.9641;-3.4546,-.2952,1.3136;-4.3121,-.5119,.2372;3.1784,1.6397,.2436;-.5832,-1.8396,1.3102;-1.3339,3.1717,-.6298;-.6228,2.512,.8555;4.6052,-.935,1.088;5.0386,.6973,1.6358;3.4651,.0035,2.0806;4.9517,-.2384,-1.3964;5.4117,1.3958,-.8765;4.0689,1.1699,-2.0161;-1.025,-3.3995,-1.2885;-1.8031,-3.7641,.2657;-2.1548,-2.2351,-.5632;.5814,-4.0764,1.3211;1.7299,-2.7317,1.2287;1.339,-3.6604,-.2317;-2.8661,1.5759,-2.0202;-1.7039,.7451,2.0199;-4.7591,-.0004,-1.8073;-3.6104,-.8236,2.2477;-5.1392,-1.2069,.3296; Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization iprobenfos CONF43 gas EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3913,1.6475,-1.1684;1.0065,.0521,.0703;2.5129,-.2242,-.4172;.2416,-1.2317,-.4933;.8283,.3237,1.5219;3.6032,.6535,.0281;-.2247,-2.3087,.3905;-1.0297,2.2551,-.121;4.2149,.066,1.2905;4.5679,.7523,-1.1397;-1.3752,-2.9665,-.348;.9307,-3.2503,.6953;-2.1752,1.2867,-.0032;-3.0364,1.0581,-1.0819;-2.3899,.5973,1.1942;-4.0982,.1664,-.9641;-3.4546,-.2952,1.3136;-4.3121,-.5119,.2372;3.1784,1.6397,.2436;-.5832,-1.8396,1.3102;-1.3339,3.1717,-.6298;-.6228,2.512,.8555;4.6052,-.935,1.088;5.0386,.6973,1.6358;3.4651,.0035,2.0806;4.9517,-.2384,-1.3964;5.4117,1.3958,-.8765;4.0689,1.1699,-2.0161;-1.025,-3.3995,-1.2885;-1.8031,-3.7641,.2657;-2.1548,-2.2351,-.5632;.5814,-4.0764,1.3211;1.7299,-2.7317,1.2287;1.339,-3.6604,-.2317;-2.8661,1.5759,-2.0202;-1.7039,.7451,2.0199;-4.7591,-.0004,-1.8073;-3.6104,-.8236,2.2477;-5.1392,-1.2069,.3296; Optimization iprobenfos CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1114 1.867 1.6073 1.5971 1.4875 1.4688 1.4692 1.5209 1.5179 1.0952 1.5172 1.5214 1.0929 1.5046 1.0916 1.0886 1.0933 1.0937 1.0911 1.093 1.0933 1.0916 1.093 1.0935 1.0904 1.0936 1.0919 1.0928 1.3991 1.3983 1.3915 1.0851 1.3944 1.0836 1.396 1.0843 1.3932 1.0844 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 97.9639 103.0051 105.1189 113.5545 101.7474 116.0838 115.7071 120.0673 121.9372 108.6246 106.1075 108.0523 114.0833 109.9088 109.8311 105.4127 109.4605 107.2005 113.8957 110.3007 110.2545 114.4503 102.9388 107.1876 111.3903 111.4843 108.9169 110.0939 110.0009 110.2928 108.5489 109.0864 108.7789 110.1732 110.0978 110.6102 108.6048 108.5832 108.7203 110.3407 109.8618 110.3252 108.6256 108.9643 108.6804 109.8478 111.0835 110.2486 108.2449 108.7386 108.6159 120.8927 120.0817 119.0253 120.5981 119.4809 119.9185 120.4065 119.212 120.3622 120.0797 119.8529 120.0673 120.2223 119.6924 120.0849 119.6653 120.1113 120.2229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -160.2731 93.5354 -33.9056 -65.926 173.0401 58.2525 78.3584 -172.8913 -46.3719 -145.6461 107.2397 -19.5254 92.2095 -144.7295 -26.986 155.2352 -81.873 37.7137 59.7741 179.3535 -60.657 -58.3461 61.2334 -178.7771 177.7988 -62.6217 57.3678 -60.2212 -179.9807 59.838 59.3289 -60.4306 179.3881 -176.7741 63.4663 -56.715 62.218 -178.0407 -58.2411 -57.7905 61.9509 -178.2496 177.6251 -62.6335 57.166 -177.7928 62.4782 -57.9783 -60.0924 -179.8214 59.7221 64.5168 -55.2122 -175.6687 -72.8958 106.9282 43.3526 -136.8234 165.2465 -14.9294 -179.6607 0.9085 0.5134 -178.9173 179.5836 -2.0084 -0.5891 177.8189 -0.0931 179.901 179.3352 -0.6707 0.2461 -179.9874 -178.1435 1.623 -0.2571 -179.999 179.7488 0.0069 0.181 179.9226 -179.5846 0.157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00186 0.00248 0.00259 0.00290 0.00311 0.00339 0.00447 0.00584 0.00806 0.01121 0.01701 0.01742 0.01958 0.02041 0.02334 0.02485 0.02587 0.02842 0.02874 0.03655 0.03750 0.04014 0.04365 0.04389 0.04426 0.04454 0.04495 0.04511 0.04593 0.04601 0.05243 0.05870 0.05899 0.06845 0.06929 0.07261 0.08957 0.10986 0.11278 0.11581 0.11979 0.12082 0.12232 0.12272 0.12451 0.12471 0.12554 0.12631 0.12680 0.12711 0.13029 0.13214 0.13584 0.13659 0.14024 0.14602 0.14797 0.14856 0.15032 0.15309 0.15477 0.16817 0.17575 0.18630 0.18892 0.19047 0.19156 0.19380 0.19451 0.19754 0.20064 0.20601 0.25031 0.27008 0.28081 0.28692 0.29018 0.29183 0.30864 0.31318 0.31647 0.33298 0.33327 0.33452 0.33486 0.33521 0.33545 0.33587 0.33673 0.33750 0.33811 0.34058 0.34311 0.34367 0.34498 0.34539 0.34623 0.35233 0.35477 0.35489 0.35668 0.35905 0.36822 0.39377 0.40978 0.41510 0.46209 0.46362 0.50430 0.59620 0.68483 Angle between quadratic step and forces= 68.11 degrees. 1 2 3 0.00105795 0.00000101 0.00000000 0.00000037 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.99004 3.52806 3.03729 3.01814 2.81104 2.77565 2.77630 2.87403 2.86848 2.06967 2.86709 2.87499 2.06523 2.84334 2.06281 2.05721 2.06610 2.06673 2.06179 2.06542 2.06598 2.06280 2.06553 2.06640 2.06057 2.06670 2.06334 2.06505 2.64399 2.64240 2.62964 2.05055 2.63503 2.04771 2.63805 2.04897 2.63280 2.04930 2.04890 1.70979 1.79778 1.83467 1.98190 1.77583 2.02604 2.01947 2.09557 2.12821 1.89586 1.85192 1.88587 1.99113 1.91827 1.91692 1.83980 1.91045 1.87100 1.98785 1.92511 1.92430 1.99754 1.79662 1.87078 1.94413 1.94577 1.90096 1.92150 1.91988 1.92497 1.89454 1.90392 1.89855 1.92288 1.92157 1.93051 1.89551 1.89513 1.89753 1.92581 1.91745 1.92554 1.89587 1.90179 1.89683 1.91721 1.93877 1.92420 1.88923 1.89785 1.89571 2.10998 2.09582 2.07738 2.10483 2.08534 2.09297 2.10149 2.08064 2.10072 2.09579 2.09183 2.09557 2.09828 2.08903 2.09588 2.08855 2.09634 2.09829 -2.79729 1.63250 -0.59176 -1.15062 3.02012 1.01670 1.36761 -3.01752 -0.80934 -2.54200 1.87169 -0.34078 1.60936 -2.52601 -0.47099 2.70937 -1.42895 0.65823 1.04325 3.13031 -1.05866 -1.01833 1.06872 -3.12025 3.10317 -1.09296 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4.297519 2.483172 2.482596 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4172,-1.9215,-.7283;-.9704,-.0531,.0847;-2.4644,.1548,-.4704;-.1553,1.0278,-.7628;-.8043,.0256,1.5608;-3.5887,-.5482,.1613;.3522,2.2671,-.1587;.9779,-2.313,.449;-4.1781,.3482,1.2393;-4.5555,-.8882,-.9585;1.5283,2.6842,-1.0216;-.7657,3.2974,-.1008;2.1605,-1.3887,.3426;3.031,-1.4589,-.7505;2.4009,-.4404,1.3416;4.1268,-.6058,-.8393;3.4997,.4137,1.2542;4.366,.3327,.1661;-3.2031,-1.4691,.6116;.6911,2.0196,.8504;1.2465,-3.3358,.1783;.5603,-2.312,1.4543;-4.5286,1.2852,.7984;-5.0261,-.15,1.7176;-3.4271,.5702,1.999;-4.8998,.0256,-1.4495;-5.4241,-1.4171,-.5572;-4.0724,-1.5227,-1.7038;1.1962,2.8914,-2.0421;1.9865,3.589,-.6129;2.2787,1.8935,-1.0468;-.3848,4.2359,.3119;-1.5851,2.9528,.5332;-1.1567,3.4879,-1.1033;2.8413,-2.1801,-1.5388;1.7089,-.3594,2.1715;4.7945,-.6717,-1.691;3.6753,1.1448,2.0356;5.2197,.9977,.0975; 0.5867039 0.2453680 0.2019458 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= 538 RedAO= T EigKep= 1.81D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 550 549 550 550 550 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.64416304170 -1473.64416304 1 1.469389705750e+03 -6.981330749603e+03 2.282781965228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.18% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 1.93D+02 4.93D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 4.13D+01 1.01D+00. 117 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 3.21D-01 4.85D-02. 117 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 1.14D-03 2.88D-03. 117 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 2.82D-06 1.31D-04. 93 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 4.11D-09 4.28D-06. 22 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 4.35D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 5.22D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 703 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.761 13.064 196.940 -6.515 12.319 171.069 310.661 25.812 297.119 -11.474 29.560 297.832 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62255.800S 2024-09-11T13:26:09.000 -88.85408 -77.18044 -19.15189 -19.14730 -19.08616 -10.24301 -10.23818 -10.21532 -10.19130 -10.18098 -10.18034 -10.18010 -10.17959 -10.17673 -10.16802 -10.16463 -10.16418 -10.16093 -7.94089 -6.66241 -5.90439 -5.90121 -5.89475 -4.82457 -4.82401 -4.82306 -1.08134 -1.03625 -0.97090 -0.86920 -0.81014 -0.79862 -0.78651 -0.75376 -0.74447 -0.70063 -0.69790 -0.67325 -0.63334 -0.61492 -0.59889 -0.58992 -0.55866 -0.53462 -0.52150 -0.48677 -0.46994 -0.46748 -0.46665 -0.45886 -0.45323 -0.44519 -0.43108 -0.42958 -0.41953 -0.41724 -0.40420 -0.40199 -0.39793 -0.39470 -0.38896 -0.38377 -0.37420 -0.37014 -0.36495 -0.35932 -0.35436 -0.34672 -0.34237 -0.33391 -0.31700 -0.31391 -0.29739 -0.29231 -0.26402 -0.25905 -0.24761 -0.03209 -0.01951 -0.00933 0.00388 0.00569 0.01488 0.01929 0.02195 0.02773 0.02993 0.03309 0.04202 0.04369 0.04530 0.04849 0.05270 0.05819 0.06134 0.06188 0.06848 0.06867 0.07132 0.07555 0.08121 0.08290 0.08799 0.09400 0.09508 0.09855 0.10040 0.10389 0.10680 0.11133 0.11388 0.12041 0.12320 0.12566 0.12977 0.13069 0.13529 0.13718 0.13994 0.14287 0.14719 0.15222 0.15796 0.16074 0.16274 0.16397 0.16537 0.17001 0.17475 0.17509 0.17950 0.18283 0.18537 0.18884 0.19151 0.19277 0.19526 0.20102 0.20391 0.20772 0.20960 0.21223 0.21698 0.22063 0.22126 0.22405 0.22872 0.23045 0.23421 0.23456 0.23660 0.24126 0.24506 0.24722 0.24769 0.25155 0.25530 0.25713 0.26030 0.26587 0.27244 0.27407 0.27834 0.28114 0.28634 0.29147 0.29453 0.30331 0.30491 0.31529 0.31740 0.32072 0.32355 0.32795 0.33121 0.33350 0.34138 0.34790 0.35418 0.35908 0.36077 0.36388 0.37180 0.37473 0.38367 0.38964 0.40070 0.40245 0.40505 0.41448 0.41805 0.42842 0.43663 0.44947 0.45459 0.46423 0.47124 0.48547 0.48754 0.50461 0.50916 0.51608 0.51946 0.53283 0.53905 0.54281 0.54368 0.54753 0.55753 0.56193 0.56452 0.57145 0.57560 0.58249 0.58543 0.59213 0.59795 0.61747 0.62010 0.62263 0.62813 0.63161 0.63598 0.64482 0.65026 0.65395 0.66538 0.66930 0.67584 0.67897 0.68676 0.69041 0.69582 0.69964 0.70338 0.70563 0.70909 0.71256 0.72509 0.72981 0.73629 0.73803 0.73850 0.74812 0.74911 0.75412 0.76228 0.77058 0.77887 0.78254 0.78328 0.78970 0.79939 0.82005 0.82103 0.83588 0.84339 0.85253 0.85706 0.87762 0.88476 0.88964 0.89000 0.90237 0.91505 0.92263 0.92690 0.93623 0.94832 0.96014 0.97428 0.99011 0.99889 1.00757 1.01512 1.02470 1.03395 1.03504 1.05625 1.07296 1.07793 1.08364 1.09351 1.09966 1.12014 1.12472 1.13183 1.14575 1.14632 1.16317 1.18017 1.18867 1.19216 1.22643 1.22920 1.25216 1.26314 1.27564 1.29115 1.30588 1.33092 1.36178 1.37494 1.38468 1.41511 1.42505 1.44333 1.44654 1.45568 1.46276 1.46910 1.47064 1.48146 1.49083 1.50652 1.50901 1.51862 1.52831 1.53588 1.54500 1.55066 1.55673 1.55844 1.56475 1.57567 1.58132 1.58513 1.58563 1.59954 1.61547 1.62117 1.62852 1.63706 1.64010 1.64618 1.65255 1.65760 1.66676 1.67025 1.67356 1.68761 1.70652 1.70985 1.71310 1.71884 1.74335 1.75219 1.75899 1.76878 1.77458 1.78070 1.78621 1.79226 1.80010 1.81448 1.82453 1.83335 1.84130 1.85252 1.85940 1.87577 1.89358 1.90243 1.91168 1.91705 1.92890 1.93760 1.94237 1.94856 1.95377 1.95833 1.97194 1.97885 1.99338 2.00365 2.00736 2.01354 2.04761 2.05810 2.07237 2.07528 2.09228 2.10428 2.10842 2.11623 2.13075 2.15299 2.18079 2.19440 2.21121 2.23453 2.25816 2.27981 2.29148 2.31204 2.32968 2.35032 2.36116 2.37029 2.38152 2.38967 2.39673 2.41604 2.42778 2.46059 2.47282 2.48253 2.50007 2.51312 2.51729 2.52046 2.52923 2.53264 2.54455 2.55122 2.56521 2.57307 2.58665 2.59410 2.59990 2.61189 2.61869 2.63582 2.64064 2.66361 2.67188 2.68472 2.68760 2.69884 2.70488 2.70998 2.71654 2.71871 2.73665 2.75509 2.77326 2.77816 2.79954 2.80159 2.81476 2.83661 2.85168 2.86037 2.86664 2.86860 2.88488 2.89012 2.89788 2.90513 2.91444 2.92249 2.93186 2.94431 2.95151 2.95536 2.96380 2.97299 2.98246 2.98594 3.01169 3.03744 3.07911 3.10270 3.10968 3.12663 3.13988 3.15744 3.17284 3.18059 3.18267 3.27089 3.27806 3.37004 3.40295 3.40640 3.41967 3.46847 3.52093 3.55121 3.60906 3.63281 3.69714 3.77640 3.78086 3.78670 3.79501 3.80269 3.84098 3.84929 3.85071 3.85920 3.94617 3.95990 3.99087 4.03336 4.14046 4.14629 4.15732 4.16233 4.28670 4.29401 4.30153 4.84425 5.10664 5.12557 5.14801 5.16867 5.19645 5.23975 5.29342 5.47403 5.54004 7.34748 7.98193 14.04953 14.07222 14.11416 17.37274 17.49149 17.49898 23.63613 23.79473 23.81364 23.86045 23.96048 23.96533 23.97319 23.97529 23.97787 23.99000 24.07457 24.09829 24.19278 49.93825 49.94603 49.96416 163.47544 189.17732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.002599 0.059184 0.042422 0.100608 -0.240230 -0.044405 -0.167739 -0.842911 -0.461986 -0.459287 -0.629628 -0.382682 1.239284 -0.835578 -0.245874 -0.196072 -0.100112 -0.183468 0.190556 0.190196 0.192026 0.232084 0.150143 0.141123 0.177320 0.155531 0.144385 0.155322 0.152923 0.145066 0.190343 0.142038 0.167086 0.161036 0.123619 0.161008 0.125537 0.124247 0.124284 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S P O O O C C C C C C C C C C C C C 0.002599 0.059184 0.042422 0.100608 -0.240230 0.146151 0.022457 -0.418801 0.006601 -0.004050 -0.141295 0.087478 1.239284 -0.711959 -0.084866 -0.070535 0.024135 -0.059183 -0.00000 2.56257803e-02 1.73798070e-01 -8.28757253e-02 2.40760890e+02 1.30644707e+01 1.96939677e+02 -6.51528441e+00 1.23189585e+01 1.71069419e+02 -3.7300 -3.0387 0.0011 0.0011 0.0013 4.9264 27.4912 30.9891 33.6781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4341 30.9834 33.6762 35.7023 51.2727 64.8523 81.3165 92.3307 134.1802 139.8116 156.3948 200.3723 228.5885 232.6694 238.9778 259.0895 265.3175 273.0843 296.5565 337.4487 349.1114 360.3003 388.7342 410.0012 414.0174 423.3277 454.3859 474.3203 479.5915 521.8261 568.9796 592.0081 634.0031 660.5262 709.6511 748.7593 760.4494 778.0117 820.8104 857.5715 884.9438 890.7987 901.6465 936.4271 947.1930 948.1742 954.6205 956.3496 967.6371 988.6206 990.7778 1005.8840 1018.0597 1051.6884 1105.8020 1127.8357 1131.2572 1162.1009 1162.5761 1180.5374 1190.5974 1200.8556 1204.1760 1214.0608 1222.9310 1228.6113 1278.2340 1341.1390 1365.8128 1366.4513 1370.9895 1384.3042 1394.0088 1409.2288 1412.2050 1423.1245 1424.2128 1471.2545 1480.4224 1481.2854 1486.4531 1487.5166 1489.1393 1494.3177 1495.2008 1510.5030 1514.0563 1527.2761 1623.1358 1643.3542 3027.4437 3028.6234 3031.8452 3033.6484 3034.0884 3060.3450 3066.4899 3093.6365 3094.7131 3102.9444 3103.6820 3110.4983 3110.9219 3118.3169 3126.2835 3131.1021 3155.6897 3162.3769 3173.1328 3183.8093 3190.3911 3.1287 3.2166 3.9274 3.6301 3.6464 4.1864 4.1223 3.8721 5.2617 5.9058 5.1883 4.4078 1.0814 1.1799 2.2217 2.7227 1.2669 1.4026 4.7855 3.0647 2.1622 4.4510 3.2820 2.9379 2.8737 4.8947 2.7566 3.1790 3.6491 5.1295 5.9250 9.5361 6.2658 4.7939 1.6964 3.8617 3.6515 2.0297 4.4532 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Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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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 iprobenfos CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 556 A 538 A 538 844 556 77 77 1755.5602001199 39 39 39 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 -0.0452845364 0.000000 2.111437 0.000000 2.927262 1.607265 0.000000 2.961099 1.597132 2.485841 0.000000 3.030054 1.487538 2.626505 2.612413 0.000000 3.568721 2.665762 1.468813 3.889191 3.168682 0.000000 4.296639 2.681739 3.534379 1.469154 3.052643 4.853731 0.000000 1.866968 3.006003 4.334177 3.730026 3.143500 4.904200 4.662418 0.000000 4.813238 3.432640 2.428436 4.544536 3.404319 1.520870 5.114634 5.855822 0.000000 4.271585 3.825983 2.387190 4.803202 4.610086 1.517934 5.888996 5.884715 2.549758 0.000000 5.008324 3.867811 4.758446 2.375944 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7.235330 8.295440 8.356773 8.840030 2.473831 6.462440 5.926206 5.662083 3.788654 3.807908 4.302093 1.773856 1.775624 0.000000 5.243379 4.229333 4.833070 2.633678 5.019573 6.291323 2.156270 5.773947 6.791033 6.967112 1.093033 2.789746 4.993592 4.894813 4.899133 4.718608 4.723386 4.633640 6.738733 3.062959 6.611408 6.301155 6.589475 7.880499 6.564550 6.762063 8.037135 6.881597 0.000000 6.013087 4.742897 5.623565 3.342125 5.021185 6.985635 2.150569 6.080999 7.206657 7.934871 1.093492 2.814622 5.071629 5.156658 4.497562 4.714698 3.982257 4.107596 7.349634 2.506485 7.009085 6.413245 7.053068 8.281818 6.726270 7.798709 8.943218 8.001886 1.775926 0.000000 4.682275 3.953033 5.084522 2.598969 4.449072 6.469010 2.154104 4.650137 7.021722 7.379150 1.090408 3.483511 3.566139 3.448464 3.341601 3.115222 2.995808 2.874674 6.641442 2.477049 5.469199 5.186010 7.079156 8.073332 6.601882 7.428547 8.398389 7.241473 1.777179 1.774404 0.000000 6.244732 4.334706 4.646688 3.391094 4.411627 5.759802 2.154182 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5.288570 2.612997 3.765516 8.472708 8.753427 7.705459 8.049772 8.358374 6.946869 5.355339 5.905146 4.141574 7.416038 7.087575 6.949900 0.000000 3.920351 3.409882 4.965927 3.742865 2.614851 5.669293 3.764143 2.705147 6.002146 7.022725 4.414910 4.965831 2.146714 3.390425 1.083601 3.869287 2.155464 3.400148 5.271894 2.905268 3.611899 2.376179 6.595168 6.753552 5.222318 7.545532 7.709984 7.056530 5.346458 4.839412 3.969563 5.381250 4.950247 5.808438 4.285270 0.000000 5.445209 6.063830 7.407035 5.315077 6.512102 8.586252 5.542472 4.673262 9.493861 9.381115 4.730526 7.014185 3.404059 2.148055 3.870294 1.084269 3.395374 2.154334 8.360641 5.526225 4.814610 5.523743 9.846136 10.408421 9.096896 9.722378 10.308247 8.907637 5.076067 5.215420 3.650212 7.410844 7.667049 7.284587 2.472510 4.953494 0.000000 5.812901 5.179164 6.704925 4.745309 4.641674 7.690562 4.137366 4.663609 7.933708 8.991279 4.040529 5.377822 3.402920 3.867434 2.149053 3.396092 1.084444 2.152164 7.494880 3.327948 5.424461 4.689371 8.297826 8.802963 7.125698 9.323711 9.802272 9.006977 5.081791 3.980100 3.465881 5.386116 5.761761 6.220276 4.952464 2.479445 4.294179 0.000000 6.401375 6.278656 7.750971 5.443432 6.274959 8.943204 5.036838 5.392242 9.489092 10.011235 4.209830 6.415072 3.887643 3.397682 3.400168 2.154771 2.153451 1.084233 8.791667 4.703061 5.879818 5.874050 9.777645 10.436390 8.863719 10.283117 10.933841 9.794862 4.934797 4.203922 3.280366 6.476238 7.093475 6.949952 4.293264 4.297519 2.483172 2.482596 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4172,-1.9215,-.7283;-.9704,-.0531,.0847;-2.4644,.1548,-.4704;-.1553,1.0278,-.7628;-.8043,.0256,1.5608;-3.5887,-.5482,.1613;.3522,2.2671,-.1587;.9779,-2.313,.449;-4.1781,.3482,1.2393;-4.5555,-.8882,-.9585;1.5283,2.6842,-1.0216;-.7657,3.2974,-.1008;2.1605,-1.3887,.3426;3.031,-1.4589,-.7505;2.4009,-.4404,1.3416;4.1268,-.6058,-.8393;3.4997,.4137,1.2542;4.366,.3327,.1661;-3.2031,-1.4691,.6116;.6911,2.0196,.8504;1.2465,-3.3358,.1783;.5603,-2.312,1.4543;-4.5286,1.2852,.7984;-5.0261,-.15,1.7176;-3.4271,.5702,1.999;-4.8998,.0256,-1.4495;-5.4241,-1.4171,-.5572;-4.0724,-1.5227,-1.7038;1.1962,2.8914,-2.0421;1.9865,3.589,-.6129;2.2787,1.8935,-1.0468;-.3848,4.2359,.3119;-1.5851,2.9528,.5332;-1.1567,3.4879,-1.1033;2.8413,-2.1801,-1.5388;1.7089,-.3594,2.1715;4.7945,-.6717,-1.691;3.6753,1.1448,2.0356;5.2197,.9977,.0975; 0.5867039 0.2453680 0.2019458 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= 538 RedAO= T EigKep= 1.81D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 550 549 550 550 550 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.64416304162 -1473.64416304 1 1.469389704888e+03 -6.981330751722e+03 2.282781968210e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 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. PT414.800S 2024-09-11T13:27:02.000 -88.85408 -77.18044 -19.15189 -19.14730 -19.08616 -10.24301 -10.23818 -10.21532 -10.19130 -10.18098 -10.18034 -10.18010 -10.17959 -10.17672 -10.16802 -10.16463 -10.16418 -10.16093 -7.94089 -6.66241 -5.90439 -5.90121 -5.89475 -4.82457 -4.82401 -4.82306 -1.08134 -1.03625 -0.97090 -0.86920 -0.81014 -0.79862 -0.78651 -0.75376 -0.74447 -0.70063 -0.69790 -0.67325 -0.63334 -0.61492 -0.59889 -0.58992 -0.55866 -0.53462 -0.52150 -0.48677 -0.46994 -0.46748 -0.46665 -0.45886 -0.45323 -0.44519 -0.43108 -0.42958 -0.41953 -0.41724 -0.40420 -0.40199 -0.39793 -0.39470 -0.38896 -0.38377 -0.37420 -0.37014 -0.36495 -0.35932 -0.35436 -0.34672 -0.34237 -0.33391 -0.31700 -0.31391 -0.29739 -0.29231 -0.26402 -0.25905 -0.24761 -0.03209 -0.01951 -0.00933 0.00388 0.00569 0.01488 0.01929 0.02195 0.02773 0.02993 0.03309 0.04202 0.04369 0.04530 0.04849 0.05270 0.05819 0.06134 0.06188 0.06848 0.06867 0.07132 0.07555 0.08121 0.08290 0.08799 0.09400 0.09508 0.09855 0.10040 0.10389 0.10680 0.11133 0.11388 0.12041 0.12320 0.12566 0.12977 0.13069 0.13529 0.13718 0.13994 0.14287 0.14719 0.15222 0.15796 0.16074 0.16274 0.16397 0.16537 0.17001 0.17475 0.17509 0.17950 0.18283 0.18537 0.18884 0.19151 0.19277 0.19526 0.20102 0.20391 0.20772 0.20960 0.21223 0.21698 0.22063 0.22126 0.22405 0.22872 0.23045 0.23421 0.23456 0.23660 0.24126 0.24506 0.24722 0.24769 0.25155 0.25530 0.25713 0.26030 0.26587 0.27244 0.27407 0.27834 0.28114 0.28634 0.29147 0.29453 0.30331 0.30491 0.31529 0.31741 0.32072 0.32355 0.32795 0.33121 0.33350 0.34138 0.34790 0.35418 0.35908 0.36077 0.36388 0.37180 0.37473 0.38367 0.38964 0.40070 0.40245 0.40505 0.41448 0.41805 0.42842 0.43663 0.44947 0.45459 0.46423 0.47124 0.48547 0.48754 0.50461 0.50916 0.51608 0.51946 0.53283 0.53905 0.54281 0.54368 0.54753 0.55753 0.56193 0.56452 0.57145 0.57560 0.58249 0.58543 0.59213 0.59795 0.61747 0.62010 0.62263 0.62813 0.63161 0.63598 0.64482 0.65026 0.65395 0.66538 0.66930 0.67584 0.67897 0.68676 0.69041 0.69582 0.69964 0.70338 0.70563 0.70909 0.71256 0.72509 0.72981 0.73629 0.73803 0.73850 0.74812 0.74911 0.75412 0.76228 0.77058 0.77887 0.78254 0.78328 0.78970 0.79939 0.82005 0.82103 0.83588 0.84339 0.85253 0.85706 0.87762 0.88476 0.88964 0.89000 0.90237 0.91505 0.92263 0.92690 0.93623 0.94832 0.96014 0.97428 0.99011 0.99889 1.00757 1.01512 1.02470 1.03395 1.03504 1.05625 1.07296 1.07793 1.08364 1.09351 1.09966 1.12014 1.12472 1.13183 1.14575 1.14632 1.16317 1.18017 1.18867 1.19216 1.22643 1.22920 1.25216 1.26314 1.27564 1.29115 1.30588 1.33092 1.36178 1.37494 1.38468 1.41511 1.42505 1.44333 1.44654 1.45568 1.46276 1.46910 1.47064 1.48146 1.49083 1.50652 1.50901 1.51862 1.52831 1.53588 1.54500 1.55066 1.55673 1.55844 1.56475 1.57567 1.58132 1.58513 1.58563 1.59954 1.61547 1.62117 1.62852 1.63706 1.64010 1.64618 1.65255 1.65760 1.66676 1.67025 1.67356 1.68761 1.70652 1.70985 1.71310 1.71884 1.74335 1.75219 1.75899 1.76878 1.77458 1.78070 1.78621 1.79226 1.80010 1.81448 1.82453 1.83335 1.84130 1.85252 1.85940 1.87577 1.89358 1.90243 1.91168 1.91705 1.92890 1.93760 1.94237 1.94856 1.95377 1.95833 1.97194 1.97885 1.99338 2.00365 2.00736 2.01354 2.04762 2.05810 2.07237 2.07528 2.09228 2.10428 2.10842 2.11623 2.13075 2.15299 2.18079 2.19440 2.21121 2.23453 2.25816 2.27981 2.29148 2.31204 2.32968 2.35032 2.36116 2.37029 2.38152 2.38967 2.39673 2.41604 2.42778 2.46059 2.47282 2.48253 2.50007 2.51312 2.51729 2.52046 2.52923 2.53264 2.54455 2.55122 2.56521 2.57307 2.58665 2.59410 2.59990 2.61189 2.61869 2.63582 2.64064 2.66361 2.67188 2.68472 2.68760 2.69884 2.70488 2.70998 2.71654 2.71871 2.73665 2.75509 2.77326 2.77816 2.79954 2.80159 2.81476 2.83661 2.85168 2.86037 2.86664 2.86860 2.88488 2.89012 2.89788 2.90513 2.91444 2.92249 2.93186 2.94431 2.95151 2.95536 2.96380 2.97299 2.98246 2.98594 3.01169 3.03744 3.07911 3.10270 3.10968 3.12663 3.13988 3.15744 3.17284 3.18059 3.18267 3.27089 3.27806 3.37004 3.40295 3.40640 3.41967 3.46847 3.52093 3.55121 3.60906 3.63281 3.69714 3.77640 3.78086 3.78670 3.79501 3.80269 3.84098 3.84929 3.85071 3.85920 3.94617 3.95990 3.99087 4.03336 4.14046 4.14629 4.15732 4.16233 4.28670 4.29401 4.30153 4.84425 5.10664 5.12557 5.14801 5.16867 5.19645 5.23975 5.29342 5.47403 5.54004 7.34748 7.98193 14.04953 14.07222 14.11416 17.37274 17.49149 17.49898 23.63613 23.79473 23.81364 23.86045 23.96048 23.96533 23.97319 23.97529 23.97787 23.99000 24.07457 24.09829 24.19278 49.93825 49.94603 49.96416 163.47544 189.17732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.002599 0.059184 0.042422 0.100608 -0.240230 -0.044405 -0.167739 -0.842911 -0.461986 -0.459287 -0.629628 -0.382682 1.239284 -0.835578 -0.245873 -0.196072 -0.100112 -0.183468 0.190556 0.190196 0.192026 0.232084 0.150143 0.141123 0.177320 0.155531 0.144385 0.155322 0.152923 0.145066 0.190343 0.142038 0.167086 0.161036 0.123619 0.161008 0.125537 0.124247 0.124284 -0.00000 0.0651 0.4417 -0.2106 0.4937 -112.4331 -116.1621 -129.6903 3.8963 -2.2291 1.2849 6.9954 3.2664 -10.2618 3.8963 -2.2291 1.2849 -58.0438 11.0657 -6.1906 -0.6151 8.7929 -8.8363 1.4565 1.5925 1.7446 10.5114 -5048.5946 -1917.6002 -742.0240 145.4441 -104.6850 -7.1171 3.9746 2.7446 1.6046 -1213.1724 -990.4441 -447.3129 33.3223 -4.5500 4.4841 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction iprobenfos CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.644163 RMSD=4.490e-09 Dipole=-0.0181689,-0.1894791,-0.0387018 Quadrupole=4.9414226,1.6596494,-6.6010719,3.3520811,1.0477429,-3.1496777 PG=C01 [X(C13H21O3P1S1)] 0 0.3912984073 1.6475188673 -1.1683821966 0 1.0064957595 0.0521112745 0.070316569 0 2.5129007157 -0.2242215145 -0.4172135624 0 0.2416483343 -1.2317090698 -0.4932818497 0 0.8282862087 0.3237364433 1.5219467966 0 3.6031901054 0.6535101934 0.0280578389 0 -0.2246988127 -2.3086874604 0.3904899894 0 -1.029709625 2.255139849 -0.1209549746 0 4.2149332049 0.0660115235 1.2904611825 0 4.5679213706 0.752290761 -1.1397006772 0 -1.3752448478 -2.9665457813 -0.3479936181 0 0.9307335852 -3.2503199193 0.695284418 0 -2.1752329108 1.2867245167 -0.0032090898 0 -3.0364284018 1.0581345503 -1.08194845 0 -2.3899062504 0.597296172 1.1942203773 0 -4.0981668385 0.1663850635 -0.9640540975 0 -3.4545580198 -0.2952342122 1.3136079282 0 -4.3120806034 -0.5119457183 0.2371586344 0 3.1784417918 1.6397443652 0.2435518982 0 -0.5832043672 -1.8396188317 1.3101755796 0 -1.3339490261 3.1717237293 -0.6297638315 0 -0.6227622319 2.5119680795 0.8555423545 0 4.6052214393 -0.9350218526 1.0880027736 0 5.0385581852 0.6972794727 1.6357846616 0 3.4651463703 0.0035407587 2.0805950073 0 4.9516878737 -0.2383718435 -1.3964040907 0 5.4116728442 1.3957717855 -0.8765394294 0 4.0688686633 1.1698637659 -2.0161371028 0 -1.0250135952 -3.3995253435 -1.2885187452 0 -1.8030602356 -3.7640756103 0.2657205008 0 -2.1547927273 -2.2351161679 -0.5631809625 0 0.5813612411 -4.0763923028 1.3210741801 0 1.7298915413 -2.7316576358 1.2286897876 0 1.3390101741 -3.6604463673 -0.2316807466 0 -2.8661243587 1.5758683279 -2.0202450452 0 -1.7038921614 0.7451356889 2.0198830527 0 -4.759089213 -0.0004021826 -1.8072635113 0 -3.6104083832 -0.8236014451 2.2477152229 0 -5.139173041 -1.2068831532 0.3295757485 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3913,1.6475,-1.1684;1.0065,.0521,.0703;2.5129,-.2242,-.4172;.2416,-1.2317,-.4933;.8283,.3237,1.5219;3.6032,.6535,.0281;-.2247,-2.3087,.3905;-1.0297,2.2551,-.121;4.2149,.066,1.2905;4.5679,.7523,-1.1397;-1.3752,-2.9665,-.348;.9307,-3.2503,.6953;-2.1752,1.2867,-.0032;-3.0364,1.0581,-1.0819;-2.3899,.5973,1.1942;-4.0982,.1664,-.9641;-3.4546,-.2952,1.3136;-4.3121,-.5119,.2372;3.1784,1.6397,.2436;-.5832,-1.8396,1.3102;-1.3339,3.1717,-.6298;-.6228,2.512,.8555;4.6052,-.935,1.088;5.0386,.6973,1.6358;3.4651,.0035,2.0806;4.9517,-.2384,-1.3964;5.4117,1.3958,-.8765;4.0689,1.1699,-2.0161;-1.025,-3.3995,-1.2885;-1.8031,-3.7641,.2657;-2.1548,-2.2351,-.5632;.5814,-4.0764,1.3211;1.7299,-2.7317,1.2287;1.339,-3.6604,-.2317;-2.8661,1.5759,-2.0202;-1.7039,.7451,2.0199;-4.7591,-.0004,-1.8073;-3.6104,-.8236,2.2477;-5.1392,-1.2069,.3296; 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 iprobenfos CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 556 A 538 A 538 844 556 77 77 1755.5602001199 39 39 39 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 -0.0452845364 0.000000 2.111437 0.000000 2.927262 1.607265 0.000000 2.961099 1.597132 2.485841 0.000000 3.030054 1.487538 2.626505 2.612413 0.000000 3.568721 2.665762 1.468813 3.889191 3.168682 0.000000 4.296639 2.681739 3.534379 1.469154 3.052643 4.853731 0.000000 1.866968 3.006003 4.334177 3.730026 3.143500 4.904200 4.662418 0.000000 4.813238 3.432640 2.428436 4.544536 3.404319 1.520870 5.114634 5.855822 0.000000 4.271585 3.825983 2.387190 4.803202 4.610086 1.517934 5.888996 5.884715 2.549758 0.000000 5.008324 3.867811 4.758446 2.375944 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8.297826 8.802963 7.125698 9.323711 9.802272 9.006977 5.081791 3.980100 3.465881 5.386116 5.761761 6.220276 4.952464 2.479445 4.294179 0.000000 6.401375 6.278656 7.750971 5.443432 6.274959 8.943204 5.036838 5.392242 9.489092 10.011235 4.209830 6.415072 3.887643 3.397682 3.400168 2.154771 2.153451 1.084233 8.791667 4.703061 5.879818 5.874050 9.777645 10.436390 8.863719 10.283117 10.933841 9.794862 4.934797 4.203922 3.280366 6.476238 7.093475 6.949952 4.293264 4.297519 2.483172 2.482596 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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0.5867039 0.2453680 0.2019458 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= 538 RedAO= T EigKep= 1.81D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 550 549 550 550 550 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.64416304162 -1473.64416304 1 1.469389704888e+03 -6.981330751722e+03 2.282781968210e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0454 245.74 0.0176 0.000 75 78 0.12373 76 78 -0.29473 77 78 0.56823 77 79 -0.15044 77 80 -0.15423 -1473.45874722 2 Singlet-A 5.1544 240.54 0.0056 0.000 75 78 0.34468 75 79 -0.16625 76 78 0.33668 76 79 0.13707 77 78 0.19220 77 79 0.41435 3 Singlet-A 5.5213 224.56 0.0169 0.000 75 80 0.14558 76 79 -0.15968 76 80 -0.14310 77 78 0.21257 77 79 0.16330 77 80 0.54958 77 81 0.14899 4 Singlet-A 5.6548 219.26 0.0291 0.000 75 78 0.42523 76 78 -0.25938 76 79 0.36629 77 78 -0.17690 77 79 -0.17876 77 80 0.19840 5 Singlet-A 5.7264 216.51 0.1334 0.000 75 78 0.12076 75 79 0.35374 76 78 -0.34434 76 79 -0.11480 77 78 -0.16116 77 79 0.40772 77 80 -0.13328 6 Singlet-A 6.0077 206.38 0.0019 0.000 75 78 -0.11569 75 79 -0.10445 75 80 -0.23275 76 80 0.52527 77 80 0.26747 77 81 -0.16320 77 82 0.14124 7 Singlet-A 6.1505 201.58 0.0025 0.000 75 78 -0.10399 75 80 0.38477 75 82 0.11279 76 79 0.10741 76 80 0.35120 77 80 -0.11265 77 81 0.35320 77 82 -0.13392 8 Singlet-A 6.2160 199.46 0.0304 0.000 75 79 -0.16765 75 80 -0.36760 76 79 -0.12859 76 81 0.11301 76 82 -0.12218 77 81 0.48085 77 82 0.12317 9 Singlet-A 6.2797 197.44 0.0083 0.000 75 80 0.21687 75 81 0.11243 76 81 -0.18060 77 82 0.57122 77 84 0.18526 77 85 -0.10897 10 Singlet-A 6.3172 196.26 0.0262 0.000 73 78 -0.11439 74 78 0.66965 76 79 -0.10347 PT25220S 2024-09-11T14:19:57.000 -88.85408 -77.18044 -19.15189 -19.14730 -19.08616 -10.24301 -10.23818 -10.21532 -10.19130 -10.18098 -10.18034 -10.18010 -10.17959 -10.17672 -10.16802 -10.16463 -10.16418 -10.16093 -7.94089 -6.66241 -5.90439 -5.90121 -5.89475 -4.82457 -4.82401 -4.82306 -1.08134 -1.03625 -0.97090 -0.86920 -0.81014 -0.79862 -0.78651 -0.75376 -0.74447 -0.70063 -0.69790 -0.67325 -0.63334 -0.61492 -0.59889 -0.58992 -0.55866 -0.53462 -0.52150 -0.48677 -0.46994 -0.46748 -0.46665 -0.45886 -0.45323 -0.44519 -0.43108 -0.42958 -0.41953 -0.41724 -0.40420 -0.40199 -0.39793 -0.39470 -0.38896 -0.38377 -0.37420 -0.37014 -0.36495 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0.40505 0.41448 0.41805 0.42842 0.43663 0.44947 0.45459 0.46423 0.47124 0.48547 0.48754 0.50461 0.50916 0.51608 0.51946 0.53283 0.53905 0.54281 0.54368 0.54753 0.55753 0.56193 0.56452 0.57145 0.57560 0.58249 0.58543 0.59213 0.59795 0.61747 0.62010 0.62263 0.62813 0.63161 0.63598 0.64482 0.65026 0.65395 0.66538 0.66930 0.67584 0.67897 0.68676 0.69041 0.69582 0.69964 0.70338 0.70563 0.70909 0.71256 0.72509 0.72981 0.73629 0.73803 0.73850 0.74812 0.74911 0.75412 0.76228 0.77058 0.77887 0.78254 0.78328 0.78970 0.79939 0.82005 0.82103 0.83588 0.84339 0.85253 0.85706 0.87762 0.88476 0.88964 0.89000 0.90237 0.91505 0.92263 0.92690 0.93623 0.94832 0.96014 0.97428 0.99011 0.99889 1.00757 1.01512 1.02470 1.03395 1.03504 1.05625 1.07296 1.07793 1.08364 1.09351 1.09966 1.12014 1.12472 1.13183 1.14575 1.14632 1.16317 1.18017 1.18867 1.19216 1.22643 1.22920 1.25216 1.26314 1.27564 1.29115 1.30588 1.33092 1.36178 1.37494 1.38468 1.41511 1.42505 1.44333 1.44654 1.45568 1.46276 1.46910 1.47064 1.48146 1.49083 1.50652 1.50901 1.51862 1.52831 1.53588 1.54500 1.55066 1.55673 1.55844 1.56475 1.57567 1.58132 1.58513 1.58563 1.59954 1.61547 1.62117 1.62852 1.63706 1.64010 1.64618 1.65255 1.65760 1.66676 1.67025 1.67356 1.68761 1.70652 1.70985 1.71310 1.71884 1.74335 1.75219 1.75899 1.76878 1.77458 1.78070 1.78621 1.79226 1.80010 1.81448 1.82453 1.83335 1.84130 1.85252 1.85940 1.87577 1.89358 1.90243 1.91168 1.91705 1.92890 1.93760 1.94237 1.94856 1.95377 1.95833 1.97194 1.97885 1.99338 2.00365 2.00736 2.01354 2.04762 2.05810 2.07237 2.07528 2.09228 2.10428 2.10842 2.11623 2.13075 2.15299 2.18079 2.19440 2.21121 2.23453 2.25816 2.27981 2.29148 2.31204 2.32968 2.35032 2.36116 2.37029 2.38152 2.38967 2.39673 2.41604 2.42778 2.46059 2.47282 2.48253 2.50007 2.51312 2.51729 2.52046 2.52923 2.53264 2.54455 2.55122 2.56521 2.57307 2.58665 2.59410 2.59990 2.61189 2.61869 2.63582 2.64064 2.66361 2.67188 2.68472 2.68760 2.69884 2.70488 2.70998 2.71654 2.71871 2.73665 2.75509 2.77326 2.77816 2.79954 2.80159 2.81476 2.83661 2.85168 2.86037 2.86664 2.86860 2.88488 2.89012 2.89788 2.90513 2.91444 2.92249 2.93186 2.94431 2.95151 2.95536 2.96380 2.97299 2.98246 2.98594 3.01169 3.03744 3.07911 3.10270 3.10968 3.12663 3.13988 3.15744 3.17284 3.18059 3.18267 3.27089 3.27806 3.37004 3.40295 3.40640 3.41967 3.46847 3.52093 3.55121 3.60906 3.63281 3.69714 3.77640 3.78086 3.78670 3.79501 3.80269 3.84098 3.84929 3.85071 3.85920 3.94617 3.95990 3.99087 4.03336 4.14046 4.14629 4.15732 4.16233 4.28670 4.29401 4.30153 4.84425 5.10664 5.12557 5.14801 5.16867 5.19645 5.23975 5.29342 5.47403 5.54004 7.34748 7.98193 14.04953 14.07222 14.11416 17.37274 17.49149 17.49898 23.63613 23.79473 23.81364 23.86045 23.96048 23.96533 23.97319 23.97529 23.97787 23.99000 24.07457 24.09829 24.19278 49.93825 49.94603 49.96416 163.47544 189.17732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.002599 0.059184 0.042422 0.100608 -0.240230 -0.044405 -0.167739 -0.842911 -0.461986 -0.459287 -0.629628 -0.382682 1.239284 -0.835578 -0.245873 -0.196072 -0.100112 -0.183468 0.190556 0.190196 0.192026 0.232084 0.150143 0.141123 0.177320 0.155531 0.144385 0.155322 0.152923 0.145066 0.190343 0.142038 0.167086 0.161036 0.123619 0.161008 0.125537 0.124247 0.124284 0.00000 0.0651 0.4417 -0.2106 0.4937 -112.4331 -116.1621 -129.6903 3.8963 -2.2291 1.2849 6.9954 3.2664 -10.2618 3.8963 -2.2291 1.2849 -58.0438 11.0657 -6.1906 -0.6151 8.7929 -8.8363 1.4565 1.5925 1.7446 10.5114 -5048.5946 -1917.6002 -742.0240 145.4441 -104.6850 -7.1171 3.9746 2.7446 1.6046 -1213.1724 -990.4441 -447.3129 33.3223 -4.5500 4.4841 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum iprobenfos CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.644163 RMSD=4.583e-09 PG=C01 [X(C13H21O3P1S1)] 0 0.3912984073 1.6475188673 -1.1683821966 0 1.0064957595 0.0521112745 0.070316569 0 2.5129007157 -0.2242215145 -0.4172135624 0 0.2416483343 -1.2317090698 -0.4932818497 0 0.8282862087 0.3237364433 1.5219467966 0 3.6031901054 0.6535101934 0.0280578389 0 -0.2246988127 -2.3086874604 0.3904899894 0 -1.029709625 2.255139849 -0.1209549746 0 4.2149332049 0.0660115235 1.2904611825 0 4.5679213706 0.752290761 -1.1397006772 0 -1.3752448478 -2.9665457813 -0.3479936181 0 0.9307335852 -3.2503199193 0.695284418 0 -2.1752329108 1.2867245167 -0.0032090898 0 -3.0364284018 1.0581345503 -1.08194845 0 -2.3899062504 0.597296172 1.1942203773 0 -4.0981668385 0.1663850635 -0.9640540975 0 -3.4545580198 -0.2952342122 1.3136079282 0 -4.3120806034 -0.5119457183 0.2371586344 0 3.1784417918 1.6397443652 0.2435518982 0 -0.5832043672 -1.8396188317 1.3101755796 0 -1.3339490261 3.1717237293 -0.6297638315 0 -0.6227622319 2.5119680795 0.8555423545 0 4.6052214393 -0.9350218526 1.0880027736 0 5.0385581852 0.6972794727 1.6357846616 0 3.4651463703 0.0035407587 2.0805950073 0 4.9516878737 -0.2383718435 -1.3964040907 0 5.4116728442 1.3957717855 -0.8765394294 0 4.0688686633 1.1698637659 -2.0161371028 0 -1.0250135952 -3.3995253435 -1.2885187452 0 -1.8030602356 -3.7640756103 0.2657205008 0 -2.1547927273 -2.2351161679 -0.5631809625 0 0.5813612411 -4.0763923028 1.3210741801 0 1.7298915413 -2.7316576358 1.2286897876 0 1.3390101741 -3.6604463673 -0.2316807466 0 -2.8661243587 1.5758683279 -2.0202450452 0 -1.7038921614 0.7451356889 2.0198830527 0 -4.759089213 -0.0004021826 -1.8072635113 0 -3.6104083832 -0.8236014451 2.2477152229 0 -5.139173041 -1.2068831532 0.3295757485 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3913,1.6475,-1.1684;1.0065,.0521,.0703;2.5129,-.2242,-.4172;.2416,-1.2317,-.4933;.8283,.3237,1.5219;3.6032,.6535,.0281;-.2247,-2.3087,.3905;-1.0297,2.2551,-.121;4.2149,.066,1.2905;4.5679,.7523,-1.1397;-1.3752,-2.9665,-.348;.9307,-3.2503,.6953;-2.1752,1.2867,-.0032;-3.0364,1.0581,-1.0819;-2.3899,.5973,1.1942;-4.0982,.1664,-.9641;-3.4546,-.2952,1.3136;-4.3121,-.5119,.2372;3.1784,1.6397,.2436;-.5832,-1.8396,1.3102;-1.3339,3.1717,-.6298;-.6228,2.512,.8555;4.6052,-.935,1.088;5.0386,.6973,1.6358;3.4651,.0035,2.0806;4.9517,-.2384,-1.3964;5.4117,1.3958,-.8765;4.0689,1.1699,-2.0161;-1.025,-3.3995,-1.2885;-1.8031,-3.7641,.2657;-2.1548,-2.2351,-.5632;.5814,-4.0764,1.3211;1.7299,-2.7317,1.2287;1.339,-3.6604,-.2317;-2.8661,1.5759,-2.0202;-1.7039,.7451,2.0199;-4.7591,-.0004,-1.8073;-3.6104,-.8236,2.2477;-5.1392,-1.2069,.3296; 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 iprobenfos CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1015 A 907 A 907 1303 1015 77 77 1755.5602001199 39 39 39 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 -0.0452845364 0.000000 2.111437 0.000000 2.927262 1.607265 0.000000 2.961099 1.597132 2.485841 0.000000 3.030054 1.487538 2.626505 2.612413 0.000000 3.568721 2.665762 1.468813 3.889191 3.168682 0.000000 4.296639 2.681739 3.534379 1.469154 3.052643 4.853731 0.000000 1.866968 3.006003 4.334177 3.730026 3.143500 4.904200 4.662418 0.000000 4.813238 3.432640 2.428436 4.544536 3.404319 1.520870 5.114634 5.855822 0.000000 4.271585 3.825983 2.387190 4.803202 4.610086 1.517934 5.888996 5.884715 2.549758 0.000000 5.008324 3.867811 4.758446 2.375944 4.379290 6.166931 1.517199 5.238028 6.567422 7.055336 0.000000 5.268118 3.361901 3.591403 2.441786 3.669843 4.777772 1.521379 5.900820 4.705131 5.711147 2.546860 0.000000 2.841634 3.413660 4.942970 3.524769 3.503509 5.813098 4.109327 1.504631 6.633095 6.859108 4.341563 5.542535 0.000000 3.479103 4.322619 5.734227 4.041745 4.717587 6.743913 4.627028 2.526510 7.693821 7.610717 4.415458 6.120434 1.399139 0.000000 3.797362 3.618830 5.225814 3.621878 3.246383 6.105759 3.711987 2.515605 6.626872 7.340475 4.013593 5.106832 1.398297 2.410665 0.000000 4.731892 5.209660 6.645135 4.583698 5.520408 7.780262 4.792132 3.806461 8.613974 8.687648 4.196319 6.302152 2.424058 1.391548 2.786034 0.000000 4.972442 4.644074 6.213803 4.219452 4.332353 7.236336 3.916393 3.800298 7.678029 8.454360 3.770990 5.324062 2.423484 2.783007 1.394399 2.411445 0.000000 5.362892 5.351005 6.862314 4.667767 5.363993 8.003344 4.467492 4.308012 8.611239 9.074606 3.872011 5.932594 2.803410 2.415054 2.416845 1.395996 1.393216 0.000000 3.124386 2.695912 2.086606 4.172880 2.981510 1.095220 5.214698 4.268503 2.155683 2.152119 6.504145 5.400832 5.370973 6.381209 5.744299 7.521844 6.991842 7.793442 0.000000 4.387828 2.764605 3.896055 2.074222 2.591767 5.038394 1.092874 4.360568 5.162745 6.265300 2.155648 2.158744 3.746139 4.487487 3.035815 4.642320 3.260339 4.101049 5.233893 0.000000 2.364273 3.962294 5.135745 4.678820 4.173266 5.581171 5.683860 1.091592 6.642500 6.398888 6.144872 6.937376 2.157209 2.751393 3.327107 4.096915 4.504828 4.815625 4.844720 5.425913 0.000000 2.423193 3.053188 4.351899 4.072057 2.708873 4.690125 4.859367 1.088629 5.438304 5.832723 5.659403 5.970175 2.156117 3.419545 2.627445 4.570681 4.013636 4.810148 3.947716 4.375450 1.774035 0.000000 5.433041 3.867938 2.673709 4.650726 4.004750 2.156614 5.069676 6.587197 1.093335 2.794831 6.477280 4.360813 7.218134 8.190004 7.161780 9.009606 8.088280 8.967787 3.062388 5.271377 7.422252 6.266386 0.000000 5.510293 4.373152 3.382737 5.591446 4.228343 2.155686 6.187768 6.506684 1.093666 2.815643 7.648259 5.774280 7.421087 8.527702 7.442248 9.514240 8.556980 9.531675 2.507306 6.176252 7.201697 5.996034 1.775459 0.000000 4.765192 3.176246 2.682852 4.305999 2.714341 2.157412 4.670954 5.488192 1.091052 3.485261 6.176475 4.350855 6.148388 7.306458 5.951458 8.154760 6.968489 8.009322 2.476709 4.514413 6.357259 4.950147 1.779301 1.776163 0.000000 4.940216 4.219027 2.628060 4.897634 5.082832 2.154760 5.854415 6.604656 2.802624 1.092971 6.969374 5.441973 7.420237 8.098754 7.829986 9.069213 8.832461 9.410674 3.059604 6.365893 7.192060 6.611363 2.603390 3.174454 3.789175 0.000000 5.035147 4.701866 3.352348 5.812030 5.282938 2.154033 6.862730 6.542234 2.810043 1.093270 8.085260 6.643464 7.637783 8.457340 8.111119 9.589374 9.287965 9.971514 2.510269 7.154581 6.979851 6.376551 3.153155 2.634175 3.804197 1.775464 0.000000 3.804125 3.870502 2.630792 4.768045 4.871893 2.159215 6.027180 5.546624 3.489042 1.091587 7.037823 6.061165 6.561581 7.167317 7.235330 8.295440 8.356773 8.840030 2.473831 6.462440 5.926206 5.662083 3.788654 3.807908 4.302093 1.773856 1.775624 0.000000 5.243379 4.229333 4.833070 2.633678 5.019573 6.291323 2.156270 5.773947 6.791033 6.967112 1.093033 2.789746 4.993592 4.894813 4.899133 4.718608 4.723386 4.633640 6.738733 3.062959 6.611408 6.301155 6.589475 7.880499 6.564550 6.762063 8.037135 6.881597 0.000000 6.013087 4.742897 5.623565 3.342125 5.021185 6.985635 2.150569 6.080999 7.206657 7.934871 1.093492 2.814622 5.071629 5.156658 4.497562 4.714698 3.982257 4.107596 7.349634 2.506485 7.009085 6.413245 7.053068 8.281818 6.726270 7.798709 8.943218 8.001886 1.775926 0.000000 4.682275 3.953033 5.084522 2.598969 4.449072 6.469010 2.154104 4.650137 7.021722 7.379150 1.090408 3.483511 3.566139 3.448464 3.341601 3.115222 2.995808 2.874674 6.641442 2.477049 5.469199 5.186010 7.079156 8.073332 6.601882 7.428547 8.398389 7.241473 1.777179 1.774404 0.000000 6.244732 4.334706 4.646688 3.391094 4.411627 5.759802 2.154182 6.690538 5.510290 6.727871 2.801045 1.093650 6.173780 6.725049 5.539665 6.717213 5.530448 6.150278 6.370251 2.521802 7.746571 6.713652 5.110184 6.538623 5.053607 6.419879 7.622729 7.129017 3.138242 2.626172 3.798322 0.000000 5.168653 3.100726 3.099893 2.725784 3.199113 4.050941 2.168388 5.857055 3.742486 5.079526 3.490412 1.091872 5.737157 6.513016 5.296778 6.868263 5.729039 6.512732 4.709347 2.480481 6.905858 5.759325 3.393408 4.782323 3.349352 4.846397 5.918038 5.587628 3.791027 3.804595 4.306754 1.770866 0.000000 5.472665 3.739633 3.635943 2.677948 4.382894 4.878954 2.158595 6.373167 4.947155 5.542799 2.803963 1.092775 6.072611 6.490949 5.836641 6.689088 6.057299 6.485961 5.630398 3.063926 7.347226 6.567291 4.453946 6.013639 4.826166 5.110637 6.524398 5.828234 2.602613 3.182884 3.787891 1.777102 1.774294 0.000000 3.367730 4.657196 5.894399 4.457842 5.269120 6.848235 5.280014 2.727844 7.961270 7.531180 5.064847 6.714337 2.151597 1.085105 3.393696 2.149444 3.868056 3.397886 6.454892 5.288570 2.612997 3.765516 8.472708 8.753427 7.705459 8.049772 8.358374 6.946869 5.355339 5.905146 4.141574 7.416038 7.087575 6.949900 0.000000 3.920351 3.409882 4.965927 3.742865 2.614851 5.669293 3.764143 2.705147 6.002146 7.022725 4.414910 4.965831 2.146714 3.390425 1.083601 3.869287 2.155464 3.400148 5.271894 2.905268 3.611899 2.376179 6.595168 6.753552 5.222318 7.545532 7.709984 7.056530 5.346458 4.839412 3.969563 5.381250 4.950247 5.808438 4.285270 0.000000 5.445209 6.063830 7.407035 5.315077 6.512102 8.586252 5.542472 4.673262 9.493861 9.381115 4.730526 7.014185 3.404059 2.148055 3.870294 1.084269 3.395374 2.154334 8.360641 5.526225 4.814610 5.523743 9.846136 10.408421 9.096896 9.722378 10.308247 8.907637 5.076067 5.215420 3.650212 7.410844 7.667049 7.284587 2.472510 4.953494 0.000000 5.812901 5.179164 6.704925 4.745309 4.641674 7.690562 4.137366 4.663609 7.933708 8.991279 4.040529 5.377822 3.402920 3.867434 2.149053 3.396092 1.084444 2.152164 7.494880 3.327948 5.424461 4.689371 8.297826 8.802963 7.125698 9.323711 9.802272 9.006977 5.081791 3.980100 3.465881 5.386116 5.761761 6.220276 4.952464 2.479445 4.294179 0.000000 6.401375 6.278656 7.750971 5.443432 6.274959 8.943204 5.036838 5.392242 9.489092 10.011235 4.209830 6.415072 3.887643 3.397682 3.400168 2.154771 2.153451 1.084233 8.791667 4.703061 5.879818 5.874050 9.777645 10.436390 8.863719 10.283117 10.933841 9.794862 4.934797 4.203922 3.280366 6.476238 7.093475 6.949952 4.293264 4.297519 2.483172 2.482596 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4172,-1.9215,-.7283;-.9704,-.0531,.0847;-2.4644,.1548,-.4704;-.1553,1.0278,-.7628;-.8043,.0256,1.5608;-3.5887,-.5482,.1613;.3522,2.2671,-.1587;.9779,-2.313,.449;-4.1781,.3482,1.2393;-4.5555,-.8882,-.9585;1.5283,2.6842,-1.0216;-.7657,3.2974,-.1008;2.1605,-1.3887,.3426;3.031,-1.4589,-.7505;2.4009,-.4404,1.3416;4.1268,-.6058,-.8393;3.4997,.4137,1.2542;4.366,.3327,.1661;-3.2031,-1.4691,.6116;.6911,2.0196,.8504;1.2465,-3.3358,.1783;.5603,-2.312,1.4543;-4.5286,1.2852,.7984;-5.0261,-.15,1.7176;-3.4271,.5702,1.999;-4.8998,.0256,-1.4495;-5.4241,-1.4171,-.5572;-4.0724,-1.5227,-1.7038;1.1962,2.8914,-2.0421;1.9865,3.589,-.6129;2.2787,1.8935,-1.0468;-.3848,4.2359,.3119;-1.5851,2.9528,.5332;-1.1567,3.4879,-1.1033;2.8413,-2.1801,-1.5388;1.7089,-.3594,2.1715;4.7945,-.6717,-1.691;3.6753,1.1448,2.0356;5.2197,.9977,.0975; 0.5867039 0.2453680 0.2019458 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= 907 RedAO= T EigKep= 1.11D-06 NBF= 907 NBsUse= 907 1.00D-06 EigRej= -1.00D+00 NBFU= 907 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= 999 999 999 999 999 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.64968430046 -1473.73308412159 -0.083399821126 -1473.73137863320 0.001705488394 -1473.73496467324 -0.003586040049 -1473.73500677512 -0.000042101872 -1473.73502316219 -0.000016387070 -1473.73502436600 -0.000001203818 -1473.73502447572 -0.000000109713 -1473.73502449762 -0.000000021906 -1473.73502449912 -0.000000001501 -1473.73502449911 0.000000000011 -1473.73502449915 -0.000000000034 -1473.73502450 12 1.469087809986e+03 -6.981687370621e+03 2.283349620552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413499480 LenY= 1412468240 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. PT23929.700S 2024-09-11T15:10:10.000 -88.85226 -77.16399 -19.15107 -19.14649 -19.08226 -10.24064 -10.23595 -10.21264 -10.18969 -10.17929 -10.17860 -10.17840 -10.17788 -10.17494 -10.16661 -10.16289 -10.16222 -10.15952 -7.93814 -6.64191 -5.90124 -5.89836 -5.89294 -4.80455 -4.80414 -4.80259 -1.07403 -1.03117 -0.96176 -0.86704 -0.80671 -0.79606 -0.78459 -0.75199 -0.74125 -0.69966 -0.69701 -0.66943 -0.62967 -0.61322 -0.59664 -0.58793 -0.55625 -0.53129 -0.51964 -0.48375 -0.46809 -0.46615 -0.46461 -0.45672 -0.45130 -0.44396 -0.42932 -0.42791 -0.41695 -0.41545 -0.40318 -0.40048 -0.39724 -0.39434 -0.38804 -0.38275 -0.37284 -0.36958 -0.36367 -0.35803 -0.35289 -0.34506 -0.34078 -0.33285 -0.31602 -0.31347 -0.29652 -0.29088 -0.26371 -0.25855 -0.24721 -0.03224 -0.01975 -0.00977 0.00236 0.00485 0.01376 0.01861 0.02165 0.02665 0.02836 0.03161 0.04086 0.04149 0.04376 0.04749 0.05047 0.05565 0.05928 0.06039 0.06621 0.06655 0.06933 0.07356 0.07905 0.08088 0.08587 0.09165 0.09381 0.09611 0.09817 0.10176 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1.20655 1.20975 1.21739 1.21926 1.22146 1.22804 1.23243 1.23500 1.24476 1.24848 1.25174 1.25728 1.26030 1.26490 1.26937 1.27384 1.27730 1.29029 1.29268 1.29779 1.30194 1.30250 1.30982 1.31327 1.31915 1.32268 1.32762 1.33346 1.34181 1.35243 1.35835 1.36109 1.36493 1.36676 1.37055 1.37366 1.38129 1.38408 1.38916 1.39004 1.39468 1.40052 1.40371 1.41509 1.41725 1.42193 1.42949 1.43082 1.43442 1.44195 1.44881 1.45554 1.45916 1.46938 1.47405 1.48136 1.48913 1.49978 1.50543 1.50886 1.50970 1.51456 1.52176 1.53021 1.53289 1.54039 1.54345 1.54594 1.55052 1.55778 1.56882 1.57126 1.58188 1.59354 1.60055 1.60753 1.61661 1.62335 1.63278 1.64533 1.65209 1.65798 1.67048 1.67713 1.68030 1.69333 1.71280 1.72168 1.73087 1.73695 1.74665 1.75920 1.75994 1.76599 1.78194 1.78515 1.80490 1.81204 1.82066 1.82558 1.85810 1.86840 1.88248 1.88496 1.90662 1.91603 1.91850 1.92467 1.92719 1.93567 1.95074 1.95794 1.97207 1.97771 1.98409 1.98752 1.98964 1.99794 2.01357 2.01857 2.03018 2.03311 2.03978 2.05396 2.05769 2.06501 2.06688 2.08056 2.08433 2.09772 2.10468 2.11568 2.12063 2.13649 2.13948 2.14935 2.15276 2.15795 2.18270 2.18527 2.20677 2.21666 2.22897 2.24082 2.25183 2.26098 2.28647 2.28873 2.30449 2.31486 2.32187 2.32756 2.34500 2.35619 2.36393 2.38134 2.40217 2.41839 2.42767 2.43510 2.44484 2.46854 2.48417 2.49280 2.51489 2.52600 2.54110 2.54886 2.56158 2.58358 2.60271 2.64250 2.67796 2.69440 2.69966 2.72654 2.76130 2.77216 2.78112 2.78987 2.79286 2.80629 2.80998 2.82036 2.82915 2.83226 2.83569 2.84455 2.85311 2.86448 2.86988 2.87762 2.89564 2.89882 2.90813 2.92466 2.93227 2.93448 2.94193 2.94636 2.95899 2.96861 2.97409 2.98253 2.99626 3.00650 3.01889 3.02745 3.03763 3.04536 3.04817 3.06128 3.06921 3.08359 3.09156 3.10343 3.11125 3.11847 3.12761 3.13488 3.14605 3.14804 3.15602 3.16383 3.16875 3.17106 3.18901 3.20508 3.22159 3.22493 3.23465 3.24502 3.24766 3.25545 3.26331 3.27201 3.28329 3.28553 3.29412 3.29555 3.30778 3.31212 3.31924 3.34261 3.34954 3.35083 3.37029 3.37604 3.38165 3.38726 3.40174 3.40438 3.41119 3.42323 3.43212 3.43522 3.44463 3.45127 3.47240 3.47856 3.51680 3.54124 3.54701 3.55206 3.56399 3.57247 3.57930 3.59554 3.60372 3.62690 3.64094 3.64469 3.65211 3.66457 3.67110 3.68483 3.68704 3.69453 3.70145 3.71571 3.72548 3.72974 3.73563 3.74846 3.75722 3.77256 3.78141 3.79361 3.80296 3.80620 3.81583 3.82600 3.84600 3.85425 3.87488 3.87995 3.89762 3.90262 3.90551 3.92574 3.93483 3.94771 3.98202 3.98879 4.00248 4.02754 4.05030 4.09453 4.12234 4.13487 4.15441 4.17674 4.18185 4.19570 4.19981 4.21800 4.22126 4.27261 4.27862 4.28940 4.29313 4.30340 4.30645 4.31848 4.32387 4.32772 4.33250 4.33614 4.34021 4.34263 4.34482 4.35245 4.35854 4.36506 4.37662 4.38921 4.39834 4.40041 4.40327 4.41378 4.42722 4.44424 4.45359 4.45590 4.47596 4.48569 4.50378 4.51831 4.52778 4.53144 4.54046 4.54230 4.54602 4.55619 4.55854 4.56687 4.57744 4.58312 4.58554 4.58848 4.60677 4.61155 4.62023 4.62312 4.63649 4.66745 4.68110 4.71193 4.71775 4.71996 4.74715 4.75568 4.76878 4.77452 4.78502 4.80533 4.82464 4.83576 4.85982 4.86508 4.89302 4.90287 4.92344 4.95602 5.01277 5.01668 5.08995 5.09910 5.12693 5.13177 5.15481 5.18842 5.22157 5.22884 5.26041 5.27378 5.28647 5.30666 5.31457 5.33771 5.38486 5.40788 5.41737 5.43671 5.46042 5.47499 5.50090 5.50730 5.51868 5.52037 5.59044 5.60252 5.64174 5.65654 5.70306 5.71455 5.76232 5.76712 5.77181 5.77930 5.78314 5.79236 5.79661 5.79855 5.81274 5.81784 5.83428 5.84885 5.85455 5.87645 5.90546 5.93765 5.95102 5.96262 6.00178 6.03511 6.04861 6.23272 6.24958 6.36438 6.38004 6.56024 6.64094 7.11267 7.11924 7.15003 7.16332 7.16762 7.18449 7.19942 7.21975 7.24535 7.25236 7.28221 7.28589 7.29668 7.30127 7.31659 7.32165 7.33678 7.34967 7.36265 7.38262 7.45189 7.45469 7.47833 7.49019 7.50323 7.51851 7.52683 7.53685 7.56517 7.63669 7.64593 7.68429 7.69716 7.73160 7.76898 7.78310 7.79648 7.86992 7.90367 7.90449 7.91669 7.93334 7.95496 7.97026 7.97485 7.98625 7.99914 8.09412 8.11192 8.13475 8.15981 8.17070 8.24332 8.29662 8.31201 8.32315 8.34233 8.35626 8.40333 8.45494 8.48206 8.50292 8.51654 8.53120 8.55991 8.64506 9.38893 14.18359 14.32619 14.35468 14.41947 14.43785 14.45464 14.46239 14.47651 14.50823 14.54485 14.56690 14.57961 14.61450 14.74468 14.86982 14.93505 14.94908 15.13855 17.56653 17.85244 17.94140 23.95587 24.21816 24.23955 24.36619 24.41499 24.42747 24.53444 24.54528 24.95418 24.98895 25.37209 25.41035 25.79830 50.14729 50.22361 50.24337 164.46714 189.41728 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.537923 1.149498 -0.429085 -0.486701 -0.565516 0.192425 0.262731 -0.600158 -0.478888 -0.437718 -0.645184 -0.425197 1.609172 -0.734303 -0.369188 -0.281623 -0.214268 -0.361331 0.181772 0.181390 0.163556 0.171428 0.164123 0.155234 0.168035 0.153785 0.152854 0.145117 0.156085 0.158355 0.245004 0.154729 0.163868 0.161556 0.131596 0.151576 0.131685 0.130500 0.131008 -0.00000 0.0161 0.4349 -0.3324 0.5477 -112.4370 -116.0251 -128.8345 3.6960 -1.9013 1.1272 6.6619 3.0738 -9.7357 3.6960 -1.9013 1.1272 -58.6001 10.0179 -5.8845 -1.1930 8.5289 -8.7207 0.5565 1.5588 1.7808 10.1544 -5055.3133 -1919.3692 -739.7542 140.0096 -98.5314 -6.6413 3.5630 2.9510 1.2361 -1212.5418 -990.4921 -447.0412 31.3992 -4.0452 4.3559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-11T00:00:00.000 0 Single Point iprobenfos CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.7350245 RMSD=4.737e-09 Dipole=0.0015107,-0.1976276,-0.0858235 Quadrupole=4.7100878,1.5857937,-6.2958815,3.1419274,0.8376595,-2.9295429 PG=C01[X(C13H21O3P1S1)] 0 0.3912984073 1.6475188673 -1.1683821966 0 1.0064957595 0.0521112745 0.070316569 0 2.5129007157 -0.2242215145 -0.4172135624 0 0.2416483343 -1.2317090698 -0.4932818497 0 0.8282862087 0.3237364433 1.5219467966 0 3.6031901054 0.6535101934 0.0280578389 0 -0.2246988127 -2.3086874604 0.3904899894 0 -1.029709625 2.255139849 -0.1209549746 0 4.2149332049 0.0660115235 1.2904611825 0 4.5679213706 0.752290761 -1.1397006772 0 -1.3752448478 -2.9665457813 -0.3479936181 0 0.9307335852 -3.2503199193 0.695284418 0 -2.1752329108 1.2867245167 -0.0032090898 0 -3.0364284018 1.0581345503 -1.08194845 0 -2.3899062504 0.597296172 1.1942203773 0 -4.0981668385 0.1663850635 -0.9640540975 0 -3.4545580198 -0.2952342122 1.3136079282 0 -4.3120806034 -0.5119457183 0.2371586344 0 3.1784417918 1.6397443652 0.2435518982 0 -0.5832043672 -1.8396188317 1.3101755796 0 -1.3339490261 3.1717237293 -0.6297638315 0 -0.6227622319 2.5119680795 0.8555423545 0 4.6052214393 -0.9350218526 1.0880027736 0 5.0385581852 0.6972794727 1.6357846616 0 3.4651463703 0.0035407587 2.0805950073 0 4.9516878737 -0.2383718435 -1.3964040907 0 5.4116728442 1.3957717855 -0.8765394294 0 4.0688686633 1.1698637659 -2.0161371028 0 -1.0250135952 -3.3995253435 -1.2885187452 0 -1.8030602356 -3.7640756103 0.2657205008 0 -2.1547927273 -2.2351161679 -0.5631809625 0 0.5813612411 -4.0763923028 1.3210741801 0 1.7298915413 -2.7316576358 1.2286897876 0 1.3390101741 -3.6604463673 -0.2316807466 0 -2.8661243587 1.5758683279 -2.0202450452 0 -1.7038921614 0.7451356889 2.0198830527 0 -4.759089213 -0.0004021826 -1.8072635113 0 -3.6104083832 -0.8236014451 2.2477152229 0 -5.139173041 -1.2068831532 0.3295757485