Gaussian 16 GINC-FUENTE ALCAMI Optimization Phosphamidon_E CONF10 gas EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 79 79 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C10H19ClNO5P)] C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 280.53746099999984 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3927,-2.1107,.4739;1.8418,.2614,-.5227;1.3317,-.8243,.5719;-.7631,.7794,1.9522;2.8521,1.0973,.3694;2.8219,-.5436,-1.4786;.7725,.9545,-1.2453;-2.0645,1.0461,.1221;-2.3679,2.4157,.5031;-2.3836,.6697,-1.2442;-1.2471,.338,.9273;-1.2899,3.4147,.1077;-3.868,.4389,-1.4772;-.988,-1.0978,.5529;.2283,-1.6236,.415;.575,-3.0454,.1431;2.3822,2.0219,1.3523;3.9788,-1.2259,-1.0138;-3.3143,2.6841,.0307;-2.5353,2.4524,1.5786;-2.0153,1.4553,-1.9088;-1.8149,-.216,-1.517;-.3698,3.2285,.6563;-1.0602,3.3666,-.9562;-1.6211,4.4284,.336;-4.2541,-.3444,-.8282;-4.4569,1.3402,-1.3044;-4.038,.1371,-2.511;1.2236,-3.4295,.9326;-.3006,-3.6833,.0825;1.1229,-3.1271,-.7983;1.8995,2.8748,.8762;3.2584,2.3655,1.896;1.6839,1.5538,2.0443;4.752,-.524,-.7021;4.3518,-1.8159,-1.8476;3.7516,-1.8967,-.1833; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476510/Gau-292100.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476510/" 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 Phosphamidon_E CONF10 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 0 2 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 -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 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7336 1.6239 1.586 1.5882 1.4649 1.3714 1.2164 1.4289 1.4212 1.4536 1.4527 1.3483 1.522 1.0913 1.0891 1.5202 1.0929 1.0873 1.5062 1.0873 1.0895 1.0906 1.0881 1.0904 1.0902 1.3323 1.4885 1.0915 1.0851 1.0922 1.0896 1.0869 1.089 1.0898 1.0874 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 99.9812 105.1121 114.8035 102.2735 119.5436 113.1653 124.4213 121.2295 123.2854 116.4107 117.7015 123.9697 113.7393 107.4187 108.8287 109.8951 110.0786 106.6037 113.4534 108.1582 109.3988 110.1793 110.4028 104.8724 123.6282 119.1386 117.1606 110.8449 111.9633 109.9231 107.8574 108.0897 108.0319 111.3683 112.1853 109.8546 107.9891 108.1128 107.154 115.3981 120.2958 123.9833 119.5123 112.9697 127.4837 110.0239 112.5688 110.2285 108.2384 107.4008 108.2166 110.5925 106.4741 111.7073 109.1609 109.2727 109.5704 111.2212 106.7903 111.9867 108.9911 109.0199 108.7441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 165.363 -88.9071 36.1005 -74.5579 177.4314 51.5538 -57.9126 46.1205 176.0585 -75.005 106.9695 -68.1621 173.3648 53.7813 -70.5562 170.6407 51.7065 -83.153 38.6905 153.7398 81.7284 -156.4281 -41.3789 -76.0807 46.4684 160.1634 120.0867 -117.3642 -3.6692 0.5764 177.4456 164.2167 -18.9142 -65.9221 54.5659 174.6446 173.6179 -65.8941 54.1845 56.4992 176.9872 -62.9341 -58.8809 62.2972 -178.631 179.695 -59.1269 59.9449 64.3255 -174.4964 -55.4246 117.4702 -56.0017 -59.5453 126.9828 -175.524 2.1849 -2.3552 175.3536 55.5616 176.3723 -62.701 -122.2729 -1.4622 119.4645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 544 A 526 A 831 544 1885.8784316646 37 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= 526 RedAO= T EigKep= 2.42D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 18 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00255 0.00370 0.00504 0.00864 0.00925 0.01141 0.01263 0.01353 0.01654 0.02170 0.02278 0.03132 0.03356 0.03660 0.04319 0.04445 0.05067 0.05424 0.05447 0.05549 0.05645 0.05731 0.05771 0.06149 0.06670 0.07267 0.07696 0.09632 0.09875 0.10267 0.10358 0.10700 0.10716 0.12823 0.12984 0.13254 0.13595 0.14171 0.15502 0.15704 0.15912 0.15961 0.16000 0.16001 0.16010 0.16014 0.16023 0.16032 0.16049 0.16109 0.16159 0.16309 0.16508 0.19784 0.21235 0.22191 0.22427 0.23033 0.24398 0.24678 0.24855 0.25174 0.25543 0.25810 0.26904 0.30055 0.30345 0.31121 0.31968 0.32378 0.33962 0.34565 0.34579 0.34599 0.34658 0.34686 0.34759 0.34771 0.34780 0.34849 0.34892 0.34905 0.34966 0.35049 0.35074 0.35148 0.35239 0.35302 0.35446 0.35804 0.36663 0.38180 0.39621 0.41752 0.47075 0.50937 0.51506 0.54033 0.54377 0.61643 0.63871 0.88297 0.96854 1.02587 -1.37377526e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.33155 3.08604 3.00803 3.01434 2.78126 2.63171 2.32207 2.74603 2.73002 2.77520 2.77428 2.55892 2.89176 2.06339 2.06122 2.88853 2.06653 2.05552 2.86163 2.05837 2.06316 2.06687 2.06166 2.06560 2.06668 2.52504 2.81889 2.06806 2.05471 2.06902 2.06071 2.05664 2.06234 2.06157 2.05644 2.06469 1.73896 1.84362 1.99526 1.78176 2.09028 1.98018 2.18889 2.11995 2.12816 2.04137 2.04982 2.16096 1.97216 1.87161 1.88283 1.93035 1.92316 1.88047 1.97808 1.87542 1.89163 1.93710 1.93706 1.83804 2.15660 2.07841 2.04763 1.91591 1.94475 1.92070 1.88693 1.89632 1.89826 1.93495 1.95168 1.91451 1.89051 1.89295 1.87739 2.01240 2.10028 2.16645 2.07673 1.95881 2.24676 1.90610 1.95937 1.91202 1.90311 1.87891 1.90260 1.90096 1.84845 1.93637 1.92090 1.92657 1.92898 1.92075 1.84908 1.92695 1.92585 1.91944 1.92079 2.86321 -1.57780 0.61177 -1.14086 -3.03302 1.04657 -0.98067 0.83008 3.10366 -1.33158 1.85131 -1.51132 2.70645 0.61272 -1.13199 3.06929 0.99010 -1.49602 0.63557 2.65678 1.39086 -2.76073 -0.73952 -1.34224 0.80439 2.78254 2.07184 -2.06471 -0.08656 0.00195 3.10746 2.86984 -0.30783 -1.15337 0.93638 3.04354 3.03150 -1.16194 0.94522 0.95422 3.04398 -1.13205 -1.05845 1.05328 3.13460 3.11251 -1.05894 1.02239 1.07487 -3.09658 -1.01526 1.99710 -1.04777 -1.11009 2.12822 -3.07399 0.01859 -0.03373 3.05886 0.97009 3.08300 -1.08382 -2.12520 -0.01229 2.10408 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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2.06806 2.05471 2.06902 2.06071 2.05664 2.06234 2.06157 2.05644 2.06469 1.73896 1.84361 1.99527 1.78175 2.09028 1.98019 2.18890 2.11994 2.12815 2.04137 2.04981 2.16097 1.97216 1.87161 1.88283 1.93034 1.92317 1.88047 1.97807 1.87542 1.89164 1.93709 1.93706 1.83805 2.15658 2.07841 2.04765 1.91592 1.94474 1.92070 1.88692 1.89632 1.89827 1.93496 1.95167 1.91450 1.89050 1.89295 1.87740 2.01241 2.10027 2.16645 2.07674 1.95880 2.24676 1.90610 1.95936 1.91203 1.90311 1.87891 1.90260 1.90095 1.84846 1.93639 1.92091 1.92658 1.92894 1.92073 1.84909 1.92699 1.92584 1.91942 1.92078 2.86322 -1.57780 0.61177 -1.14098 -3.03313 1.04647 -0.98071 0.83004 3.10361 -1.33154 1.85133 -1.51163 2.70613 0.61242 -1.13289 3.06840 0.98919 -1.49614 0.63544 2.65665 1.39077 -2.76083 -0.73962 -1.34228 0.80434 2.78251 2.07178 -2.06479 -0.08663 0.00195 3.10747 2.86986 -0.30780 -1.15349 0.93626 3.04341 3.03139 -1.16206 0.94510 0.95411 3.04386 -1.13217 -1.05855 1.05318 3.13450 3.11243 -1.05903 1.02229 1.07478 -3.09668 -1.01536 1.99713 -1.04771 -1.11007 2.12827 -3.07401 0.01859 -0.03377 3.05882 0.97004 3.08295 -1.08387 -2.12526 -0.01235 2.10402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001510 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.868882e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.763 1.6331 1.5918 1.5951 1.4718 1.3926 1.2288 1.4531 1.4447 1.4686 1.4681 1.3541 1.5303 1.0919 1.0908 1.5285 1.0936 1.0877 1.5143 1.0892 1.0918 1.0937 1.091 1.0931 1.0936 1.3362 1.4917 1.0944 1.0873 1.0949 1.0905 1.0883 1.0913 1.0909 1.0882 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 99.6351 105.6319 114.3198 102.0872 119.7644 113.456 125.4144 121.4641 121.9344 116.9618 117.4458 123.8137 112.9962 107.2355 107.8783 110.6007 110.189 107.7431 113.3356 107.4534 108.3823 110.9877 110.9856 105.3118 123.5638 119.0841 117.3205 109.7735 111.4261 110.0481 108.1129 108.6511 108.7623 110.8646 111.8232 109.6933 108.318 108.458 107.5666 115.302 120.3373 124.1283 118.9877 112.2316 128.7301 109.2112 112.2635 109.5508 109.04 107.6536 109.0111 108.9172 105.9083 110.9461 110.0595 110.3845 110.5224 110.0507 105.9445 110.4062 110.3428 109.9756 110.0532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 164.0501 -90.4012 35.0519 -65.3664 -173.7793 59.9642 -56.1884 47.5602 177.8265 -76.294 106.0721 -86.5922 155.0682 35.106 -64.8584 175.8573 56.7284 -85.7159 36.4153 152.2223 79.6904 -158.1784 -42.3714 -76.9046 46.0884 159.428 118.7077 -118.2994 -4.9597 0.1118 178.0444 164.4299 -17.6375 -66.0832 53.6507 174.382 173.692 -66.5741 54.1572 54.673 174.407 -64.8618 -60.645 60.3486 179.5995 178.3339 -60.6726 58.5784 61.5854 -177.4211 -58.1701 114.4255 -60.0331 -63.6033 121.9382 -176.1268 1.0653 -1.9324 175.2598 55.5818 176.6427 -62.0983 -121.7649 -0.7041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0474070656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3927,-2.1107,.4739;1.8418,.2614,-.5227;1.3316,-.8243,.5719;-.7631,.7794,1.9522;2.8521,1.0973,.3694;2.8219,-.5437,-1.4786;.7725,.9545,-1.2453;-2.0645,1.0461,.1221;-2.3679,2.4157,.5031;-2.3836,.6697,-1.2442;-1.2471,.338,.9273;-1.29,3.4147,.1077;-3.868,.4389,-1.4772;-.988,-1.0978,.5529;.2284,-1.6236,.415;.5751,-3.0454,.1431;2.3822,2.0219,1.3523;3.9788,-1.2259,-1.0138;-3.3143,2.6841,.0307;-2.5353,2.4524,1.5786;-2.0153,1.4553,-1.9088;-1.8149,-.2159,-1.517;-.3698,3.2285,.6563;-1.0602,3.3666,-.9562;-1.6211,4.4285,.336;-4.2541,-.3444,-.8282;-4.4569,1.3402,-1.3044;-4.038,.1371,-2.511;1.2236,-3.4295,.9326;-.3006,-3.6833,.0825;1.1229,-3.1271,-.7983;1.8995,2.8748,.8762;3.2584,2.3656,1.896;1.6839,1.5538,2.0443;4.752,-.524,-.7021;4.3518,-1.8159,-1.8476;3.7516,-1.8967,-.1833; 0.000000 4.954853 0.000000 3.941470 1.623893 0.000000 3.632235 3.630320 2.977416 0.000000 6.149009 1.586037 2.458731 3.959364 0.000000 5.784434 1.588191 2.550322 5.135488 2.471599 0.000000 4.729595 1.464902 2.603624 3.551490 2.636800 2.549263 0.000000 3.193189 4.036139 3.903089 2.261373 4.923086 5.382009 3.150662 0.000000 4.526478 4.838857 4.918157 2.711542 5.385570 6.294307 3.879959 1.453603 0.000000 3.268348 4.305933 4.396939 3.585369 5.495401 5.350151 3.168907 1.452700 2.470188 0.000000 2.741114 3.413127 2.850770 1.216363 4.206117 4.808530 3.029678 1.348266 2.398523 2.473245 0.000000 5.646241 4.488774 5.005742 3.259576 4.753519 5.923897 3.483888 2.492104 1.521960 3.249471 3.184345 0.000000 3.533215 5.791729 5.729814 4.638634 7.000256 6.761650 4.674786 2.485801 3.174836 1.520191 3.558215 4.244253 0.000000 1.733566 3.318448 2.335822 2.352093 4.427076 4.353107 3.247275 2.437310 3.775020 2.881160 1.506198 4.544474 3.844093 0.000000 2.666574 2.652477 1.371428 3.019979 3.780176 3.388002 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3.656268 2.171308 3.551669 4.950421 1.090985 3.613578 4.782824 5.599294 7.301144 8.245865 3.367061 4.102983 3.081082 2.531018 5.517921 4.969789 5.663997 0.000000 4.441148 6.360344 6.399078 4.957691 7.401089 7.475002 5.147560 2.797447 2.987299 2.184824 4.025903 4.120383 1.093066 4.621288 5.768294 6.818803 7.295176 8.783072 2.247382 3.630346 2.543641 3.085954 4.962614 4.077253 4.593605 1.770490 0.000000 4.190116 6.114540 6.208696 5.607864 7.422319 6.907193 4.912286 3.434646 4.166369 2.158508 4.456066 5.085765 1.093642 4.522910 5.442451 6.205202 7.654903 8.225210 3.697869 4.948950 2.498991 2.493457 5.806639 4.741501 5.761573 1.772519 1.764210 0.000000 3.925605 4.011730 2.623359 4.781456 4.838901 4.097261 4.910776 5.609670 6.878674 5.857655 4.510331 7.269081 6.832864 3.242356 2.120643 1.094371 5.467590 4.006553 7.679097 7.027925 6.469119 5.011038 6.752417 7.286664 8.320610 6.526584 7.737870 7.238908 0.000000 2.698807 4.557053 3.342420 4.897268 5.757401 4.749361 4.961693 5.084580 6.503070 5.030459 4.247496 7.173229 5.700620 2.739895 2.153223 1.087306 6.359101 5.085496 7.103405 6.740508 5.789246 4.117692 6.909363 7.134305 8.239809 5.264711 6.688116 5.989682 1.776585 0.000000 3.927825 3.467988 2.677630 5.174705 4.716872 3.192597 4.098279 5.318483 6.676520 5.142018 4.552192 6.985852 6.128527 3.240762 2.125322 1.094877 5.656719 3.465769 7.344265 7.091383 5.603703 4.135081 6.641547 6.749400 8.077207 5.998566 7.121450 6.304158 1.767241 1.776677 0.000000 6.760813 3.114103 3.824190 3.672626 2.080437 4.373414 3.346876 4.553940 4.401621 5.402910 4.178708 3.339657 6.833942 5.059320 4.939246 6.205950 1.090479 5.005762 5.359180 4.617743 5.134587 5.516841 2.354607 3.481190 3.863242 7.293798 7.023890 7.507383 6.363690 7.076612 6.376049 0.000000 7.169892 3.490626 3.745964 4.172255 2.040350 4.459957 4.346771 5.655838 5.735737 6.584554 4.888620 4.933937 8.029837 5.451068 5.018375 6.045110 1.088327 4.567554 6.780256 5.756759 6.505702 6.497624 3.875633 5.165545 5.491727 8.316837 8.344576 8.729345 5.891169 7.002613 6.273506 1.785423 0.000000 5.495018 2.787300 2.652028 2.392846 2.106298 4.191872 3.370004 3.979819 4.195346 5.028963 3.123650 3.735745 6.407610 3.815009 3.661487 4.920795 1.091341 4.670523 5.273997 4.182933 5.131051 4.992824 2.728581 4.105684 4.481484 6.609292 6.737784 7.182427 4.951424 5.744289 5.329111 1.791432 1.791161 0.000000 7.409488 2.965214 3.564351 6.201825 2.631962 2.087558 4.267672 6.938885 7.679324 7.142394 6.207025 7.074220 8.606795 5.855171 4.737797 4.905584 3.926376 1.090938 8.570809 8.105249 7.017439 6.508662 6.340380 6.744183 7.942761 8.903270 9.304930 8.901541 4.754060 5.975166 4.452584 4.613322 3.981715 4.490517 0.000000 7.309969 3.528064 4.035818 6.979015 3.933762 2.033476 4.594744 7.329433 8.295035 7.209384 6.693093 7.873894 8.548818 6.013158 4.811634 4.555846 5.341633 1.088222 9.069285 8.841777 7.120120 6.387304 7.317128 7.399104 8.830369 8.814096 9.381757 8.650425 4.554918 5.501730 3.767259 5.976610 5.600790 5.738512 1.788794 0.000000 6.195924 2.913008 2.741776 5.715268 3.239861 2.093205 4.261891 6.482895 7.487441 6.644809 5.590046 7.238838 7.988250 4.854463 3.568830 3.340850 4.426236 1.092585 8.366263 7.853093 6.774607 5.849352 6.567271 6.995591 8.228149 8.091511 8.811716 8.282256 3.082615 4.382383 2.904944 5.285686 4.642539 4.573373 1.788371 1.786995 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1301,2.4813,-.5586;1.8412,-.4095,.5131;1.425,.6725,-.6371;-.9565,-.6882,-1.935;2.665,-1.4407,-.3767;2.9932,.291,1.3655;.7151,-.8875,1.3315;-2.1196,-.727,.0218;-2.6,-2.0839,-.2692;-2.2817,-.2446,1.3989;-1.3055,-.1442,-.8899;-1.563,-3.1651,.0426;-3.7124,.1821,1.7265;-.8484,1.2718,-.6088;.4321,1.641,-.5125;.998,3.0099,-.3363;2.0248,-2.221,-1.422;4.2041,.7858,.7523;-3.5062,-2.2396,.3197;-2.878,-2.1218,-1.3233;-1.9482,-1.0431,2.0676;-1.5844,.5746,1.5597;-.7118,-3.0641,-.6295;-1.1973,-3.083,1.0681;-2.0022,-4.1571,-.0959;-4.0326,.9986,1.0777;-4.4189,-.6442,1.613;-3.7669,.5227,2.7643;1.6752,3.2294,-1.1675;.2249,3.7734,-.2975;1.5837,3.0481,.588;1.6151,-3.1313,-.983;2.8109,-2.4702,-2.1322;1.2361,-1.6462,-1.9104;4.7784,-.0432,.3362;4.7647,1.2727,1.5479;3.9661,1.5066,-.0335; 0.4663553 0.2908814 0.2254412 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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 2.36D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 7.70680273e-01 3.12137959e-01 2.62057120e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 15 8 8 8 8 8 7 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 -0.011583876 -0.008382179 -0.000065554 0.003444501 -0.001607335 -0.000162521 0.008989756 0.004970618 0.003092359 0.008004757 0.007448854 0.015020854 0.005261497 -0.003072961 -0.004951233 -0.004417455 0.002390031 -0.005866584 -0.006703727 0.004209986 -0.003279432 -0.000706832 0.000853485 -0.000678410 -0.005505656 0.006562576 0.002531250 0.000779987 -0.002022723 -0.008177006 -0.003033565 -0.006530992 -0.006872169 0.003244923 0.003107296 -0.000742750 -0.004572302 -0.000519394 -0.001002224 0.003639815 0.003826341 0.000827648 -0.005964388 -0.009038760 -0.000897582 0.000816097 -0.003856303 -0.000507514 -0.002401735 0.008673868 0.009774766 0.011409024 -0.007322205 0.002712854 -0.000723624 -0.000033463 -0.000795037 0.001039590 -0.001437954 0.001464654 0.001015635 0.001121762 -0.000093910 0.001158112 -0.000234058 0.001061149 0.000921527 -0.001574121 0.001039837 0.000220174 -0.000836373 -0.001651267 -0.001040551 0.002084792 0.000639128 -0.000062402 -0.001453733 0.001344069 -0.000589486 0.001759732 0.000517066 -0.000095514 -0.000605873 -0.002364898 0.001627870 0.000604761 0.001769056 -0.001514400 -0.000193204 0.000014844 0.001407482 0.001127197 -0.001548276 -0.000349838 0.000594544 -0.001943588 0.001781962 -0.000134501 -0.000021307 -0.002060632 -0.002825058 -0.000233598 -0.000394559 0.002721127 0.000565501 -0.000453576 -0.000339223 -0.001857730 -0.002588591 -0.000036556 0.001337557 0.015020854 0.004017609 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1625.33332051521 -1625.33332092182 -0.000000406612 -1625.33332091953 0.000000002286 -1625.33332092759 -0.000000008062 -1625.33332092745 0.000000000145 -1625.33332092753 -0.000000000082 -1625.33332092759 -0.000000000060 -1625.33332093 7 1.620480632804e+03 -7.589424619577e+03 2.465217999793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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) PT40609.700S Sun Sep 8 17:17:38 2024 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 Cl P O O O O O N 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 0.378898 0.403357 -0.157630 -0.202204 -0.200582 -0.105911 -0.149764 0.272185 -0.217176 -0.165908 -1.212857 -0.389083 -0.587417 1.385809 -0.781192 -0.652851 -0.329272 -0.383099 0.134676 0.168736 0.162050 0.196923 0.142557 0.142844 0.136666 0.156326 0.130652 0.145369 0.172648 0.173574 0.170342 0.171878 0.161055 0.215639 0.175705 0.167601 0.169456 -0.00000 -101.56394 -77.20784 -19.17625 -19.17019 -19.16758 -19.09659 -19.09204 -14.34371 -10.28190 -10.26584 -10.24361 -10.24250 -10.23278 -10.20369 -10.20270 -10.18942 -10.16231 -10.15599 -9.47852 -7.24324 -7.23321 -7.23299 -6.68806 -4.85078 -4.85017 -4.84831 -1.12230 -1.06775 -1.05284 -1.04425 -0.98582 -0.94067 -0.88590 -0.79498 -0.77053 -0.75285 -0.74274 -0.72048 -0.71749 -0.65663 -0.64244 -0.63332 -0.57784 -0.55984 -0.53812 -0.52811 -0.50192 -0.49561 -0.48566 -0.48500 -0.47737 -0.46740 -0.45933 -0.45812 -0.44733 -0.43959 -0.43326 -0.42898 -0.41827 -0.41332 -0.40826 -0.39501 -0.38220 -0.37983 -0.37424 -0.36928 -0.36819 -0.36374 -0.35572 -0.35112 -0.34853 -0.34598 -0.33184 -0.32886 -0.31526 -0.30700 -0.27274 -0.24928 -0.24584 -0.03216 -0.00885 -0.00689 0.00399 0.00937 0.01199 0.02001 0.02392 0.03027 0.03483 0.04125 0.04265 0.04735 0.05104 0.05246 0.05966 0.06413 0.06931 0.07232 0.07721 0.07998 0.08117 0.08703 0.08777 0.09257 0.09716 0.09826 0.10178 0.10796 0.11031 0.11154 0.11698 0.11802 0.12056 0.12512 0.12774 0.13370 0.13497 0.13810 0.14382 0.14865 0.15022 0.15430 0.15956 0.16135 0.16941 0.17068 0.17188 0.17796 0.18095 0.18426 0.18825 0.19068 0.19499 0.19853 0.20131 0.20160 0.20671 0.20879 0.21427 0.21874 0.22086 0.22196 0.22491 0.23164 0.23225 0.24245 0.24325 0.24561 0.24940 0.25058 0.25484 0.26013 0.26723 0.27281 0.27771 0.28136 0.28385 0.28699 0.29253 0.29363 0.30379 0.30533 0.31017 0.31857 0.32044 0.32470 0.33353 0.33535 0.33977 0.34333 0.34891 0.35404 0.36155 0.36212 0.36793 0.37151 0.38384 0.39205 0.39361 0.39847 0.40249 0.40584 0.40940 0.41856 0.42599 0.43460 0.43578 0.44172 0.44989 0.45175 0.45691 0.47140 0.47447 0.47655 0.48221 0.48738 0.49818 0.50039 0.51183 0.52119 0.53198 0.53569 0.53949 0.54368 0.54855 0.55913 0.56442 0.57139 0.57646 0.58789 0.59409 0.60018 0.60725 0.61141 0.61592 0.62824 0.63264 0.64472 0.64677 0.65408 0.65926 0.66801 0.67465 0.67976 0.68357 0.68921 0.69682 0.70657 0.71383 0.71758 0.71798 0.72250 0.73854 0.74123 0.75281 0.76328 0.76644 0.77232 0.77921 0.78367 0.78680 0.79787 0.81177 0.82342 0.83972 0.85995 0.86892 0.87633 0.88846 0.90058 0.91188 0.91714 0.94184 0.94366 0.95247 0.96246 0.97025 0.97431 0.99459 1.00279 1.01836 1.02508 1.03310 1.03515 1.04638 1.06815 1.07464 1.08833 1.09971 1.11669 1.11885 1.12667 1.14134 1.18705 1.19118 1.19849 1.20950 1.22077 1.22672 1.22886 1.23283 1.24292 1.25647 1.26635 1.27417 1.28056 1.30211 1.31228 1.32120 1.33683 1.35332 1.36036 1.37345 1.38669 1.39048 1.40615 1.42596 1.43828 1.44507 1.45405 1.47157 1.47695 1.48297 1.48632 1.50931 1.51803 1.52769 1.53235 1.54157 1.54474 1.54714 1.54866 1.56361 1.56827 1.57565 1.57950 1.58200 1.59738 1.60307 1.61284 1.61590 1.62517 1.63993 1.64295 1.64506 1.65701 1.66337 1.67571 1.69208 1.69380 1.70535 1.71728 1.71967 1.72311 1.73314 1.73542 1.75791 1.77401 1.78381 1.79293 1.79960 1.80877 1.81639 1.83544 1.84164 1.85465 1.86233 1.87203 1.89763 1.90819 1.91752 1.92064 1.93416 1.94917 1.95395 1.97538 1.98551 2.00109 2.01991 2.03085 2.04748 2.07808 2.09350 2.10933 2.13493 2.15320 2.16174 2.16773 2.18170 2.18751 2.19937 2.20405 2.22802 2.24234 2.26439 2.26914 2.30549 2.32527 2.35510 2.37417 2.37692 2.41249 2.42445 2.42948 2.43769 2.44599 2.44974 2.46745 2.48011 2.49468 2.49877 2.51244 2.51630 2.52109 2.52493 2.53094 2.53674 2.54584 2.56102 2.57368 2.58078 2.58526 2.60195 2.61317 2.62379 2.62853 2.64544 2.65278 2.66705 2.67470 2.68392 2.69745 2.70225 2.70985 2.72359 2.73518 2.77025 2.77246 2.78292 2.79793 2.80510 2.81599 2.82482 2.85186 2.86570 2.87614 2.88750 2.91085 2.92360 2.92550 2.93627 2.93975 2.94565 2.95484 2.96868 2.98400 2.99664 3.00287 3.01600 3.03722 3.04967 3.06964 3.09426 3.10067 3.10884 3.12813 3.15998 3.18603 3.21924 3.23965 3.25486 3.30614 3.33456 3.38347 3.39764 3.43317 3.44521 3.51820 3.56498 3.62707 3.64820 3.72601 3.77148 3.77679 3.79276 3.79429 3.80382 3.80585 3.81184 3.81843 3.82484 3.83356 3.85753 3.87252 3.88729 3.98664 4.01478 4.04320 4.06624 4.19153 4.24456 4.25913 4.28954 4.88463 4.97572 5.00837 5.01729 5.03556 5.06780 5.10943 5.14895 5.17528 5.22759 5.27175 5.28590 5.34575 5.46639 5.49184 5.62369 5.83533 7.35776 9.81865 13.98581 14.00874 14.15463 23.58414 23.86504 23.89231 23.89708 23.91089 23.92767 23.95448 23.99724 24.01358 24.18256 25.94389 26.28323 26.73356 35.57282 49.89761 49.90828 49.92644 49.98077 50.05585 163.46463 215.81943 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 Cl P O O O O O N 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 0.409180 0.393397 -0.193919 -0.206174 -0.216752 -0.111192 -0.137708 0.271302 -0.214221 -0.177156 -1.271804 -0.387107 -0.599551 1.428293 -0.786756 -0.667939 -0.315284 -0.365856 0.136788 0.170465 0.169588 0.209172 0.145066 0.146872 0.137220 0.157457 0.130902 0.146106 0.174008 0.175871 0.171027 0.171136 0.161383 0.226440 0.180093 0.171135 0.168520 -0.00000 8.14678922e-01 3.38344831e-01 2.11616317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0707 0.8600 0.5379 2.3058 -107.4347 -113.9144 -132.0400 7.4199 -7.4642 3.6165 10.3617 3.8820 -14.2436 7.4199 -7.4642 3.6165 69.9548 -2.3158 6.6626 17.5895 3.4524 6.7437 10.3620 1.1808 -9.6931 10.6893 -3556.2131 -2178.9992 -917.4750 72.9112 48.2131 -5.6448 18.7372 -24.7940 8.8460 -965.5706 -777.2883 -515.6062 29.0924 -12.5325 -16.0453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.3333209 6.705E-9 3.859E-6 6.913304,4.1234767,-11.0367807,-5.982276,4.5671186,2.9013498 C01 [X(C10H19Cl1N1O5P1)] 0.7523478 -0.4268993 -0.2732953 0.000006125 -0.000002546 -0.000001609 0.000006811 -0.000009558 0.000001883 -0.000008892 -0.000004668 -0.000005308 -0.000001803 -0.000001728 -0.000005615 -0.000004412 -0.000002068 0.000003397 0.000005771 0.000009696 0.000003730 -0.000003496 -0.000000709 -0.000001301 0.000007021 -0.000009984 0.000005671 -0.000007521 0.000010460 0.000005351 0.000006411 -0.000001303 -0.000004050 -0.000001520 0.000001601 -0.000003431 0.000005101 0.000004628 0.000000116 -0.000006407 -0.000001676 -0.000000017 -0.000009334 0.000011695 0.000003400 0.000004769 0.000003728 0.000001261 0.000001997 -0.000005635 -0.000000935 0.000001754 0.000001407 -0.000002323 -0.000006597 -0.000003545 -0.000002667 0.000002306 -0.000001231 -0.000000422 0.000003078 -0.000003016 -0.000002051 -0.000004449 0.000001999 0.000000541 -0.000001695 0.000001621 0.000002119 -0.000001353 -0.000000866 -0.000001060 0.000000106 -0.000001573 0.000002932 0.000000012 -0.000002399 -0.000000422 0.000001440 0.000002731 -0.000001161 0.000004130 0.000000600 0.000000562 0.000002180 0.000001490 0.000002045 -0.000001305 0.000001627 -0.000001759 0.000000114 0.000002635 0.000000090 -0.000000840 0.000001132 0.000001443 0.000001952 -0.000001913 0.000000003 -0.000001074 -0.000002562 -0.000000101 0.000001232 0.000000745 -0.000000876 -0.000000657 -0.000001511 -0.000001344 -0.000002536 -0.000001033 0.000001330 0.000001578 0.000001728 0.000000578 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4315,-2.1438,.6166;1.7951,.2801,-.6232;1.3183,-.7849,.5194;-.7942,.8066,2.0067;2.7923,1.1699,.2416;2.7983,-.5235,-1.5678;.6897,.9213,-1.3532;-2.0591,1.0587,.1306;-2.3497,2.4523,.4914;-2.3622,.6507,-1.2467;-1.2701,.348,.9708;-1.2075,3.41,.1453;-3.8519,.4136,-1.494;-1.0094,-1.1018,.6197;.2075,-1.6202,.4306;.5881,-3.0404,.1785;2.3175,1.9833,1.3482;3.9733,-1.1841,-1.0484;-3.2634,2.7386,-.0333;-2.5569,2.4849,1.5618;-1.9734,1.4268,-1.9118;-1.7825,-.2408,-1.4758;-.3365,3.1815,.7581;-.9171,3.3219,-.9035;-1.5115,4.4423,.3406;-4.231,-.3813,-.8501;-4.4426,1.3149,-1.3113;-4.0104,.1205,-2.5357;1.2817,-3.3711,.9578;-.2745,-3.7022,.1672;1.1078,-3.1154,-.7822;1.998,2.9522,.9632;3.1698,2.1086,2.0134;1.4946,1.4911,1.8693;4.6697,-.4471,-.6461;4.4205,-1.7059,-1.8922;3.6957,-1.8991,-.2703; Gaussian 16 GINC-FUENTE ALCAMI Optimization Phosphamidon_E CONF10 gas EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4315,-2.1438,.6166;1.7951,.2801,-.6232;1.3183,-.7849,.5194;-.7942,.8066,2.0067;2.7923,1.1699,.2416;2.7983,-.5235,-1.5678;.6897,.9213,-1.3532;-2.0591,1.0587,.1306;-2.3497,2.4523,.4914;-2.3622,.6507,-1.2467;-1.2701,.348,.9708;-1.2075,3.41,.1453;-3.8519,.4136,-1.494;-1.0094,-1.1018,.6197;.2075,-1.6202,.4306;.5881,-3.0404,.1785;2.3175,1.9833,1.3482;3.9733,-1.1841,-1.0484;-3.2634,2.7386,-.0333;-2.5569,2.4849,1.5618;-1.9734,1.4268,-1.9118;-1.7825,-.2408,-1.4758;-.3365,3.1815,.7581;-.9171,3.3219,-.9035;-1.5115,4.4423,.3406;-4.231,-.3813,-.8501;-4.4426,1.3149,-1.3113;-4.0104,.1205,-2.5357;1.2817,-3.3711,.9578;-.2745,-3.7022,.1672;1.1078,-3.1154,-.7822;1.998,2.9522,.9632;3.1698,2.1086,2.0134;1.4946,1.4911,1.8693;4.6697,-.4471,-.6461;4.4205,-1.7059,-1.8922;3.6957,-1.8991,-.2702; Optimization Phosphamidon_E CONF10 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 0 2 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 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.763 1.6331 1.5918 1.5951 1.4718 1.3926 1.2288 1.4531 1.4447 1.4686 1.4681 1.3541 1.5303 1.0919 1.0908 1.5285 1.0936 1.0877 1.5143 1.0892 1.0918 1.0937 1.091 1.0931 1.0936 1.3362 1.4917 1.0944 1.0873 1.0949 1.0905 1.0883 1.0913 1.0909 1.0882 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 99.6351 105.6319 114.3198 102.0872 119.7644 113.456 125.4144 121.4641 121.9344 116.9618 117.4458 123.8137 112.9962 107.2355 107.8783 110.6007 110.189 107.7431 113.3356 107.4534 108.3823 110.9877 110.9856 105.3118 123.5638 119.0841 117.3205 109.7735 111.4261 110.0481 108.1129 108.6511 108.7623 110.8646 111.8232 109.6933 108.318 108.458 107.5666 115.302 120.3373 124.1283 118.9877 112.2316 128.7301 109.2112 112.2635 109.5508 109.04 107.6536 109.0111 108.9172 105.9083 110.9461 110.0595 110.3845 110.5224 110.0507 105.9445 110.4062 110.3428 109.9756 110.0532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 164.0501 -90.4012 35.0519 -65.3664 -173.7793 59.9642 -56.1884 47.5602 177.8265 -76.294 106.0721 -86.5922 155.0682 35.106 -64.8584 175.8573 56.7284 -85.7159 36.4153 152.2223 79.6904 -158.1784 -42.3714 -76.9046 46.0884 159.428 118.7077 -118.2994 -4.9597 0.1118 178.0444 164.4299 -17.6375 -66.0832 53.6507 174.382 173.692 -66.5741 54.1572 54.673 174.407 -64.8618 -60.645 60.3486 179.5995 178.3339 -60.6726 58.5784 61.5854 -177.4211 -58.1701 114.4255 -60.0331 -63.6033 121.9382 -176.1268 1.0653 -1.9324 175.2598 55.5818 176.6427 -62.0983 -121.7649 -0.7041 120.5549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00164 0.00175 0.00203 0.00217 0.00409 0.00495 0.00680 0.00772 0.00819 0.00932 0.01524 0.01584 0.02182 0.03738 0.04288 0.04330 0.04421 0.04430 0.04492 0.04553 0.04793 0.04849 0.05310 0.05475 0.05751 0.06090 0.06463 0.08138 0.08397 0.08490 0.08532 0.08588 0.08754 0.11658 0.11723 0.12036 0.12236 0.12264 0.12304 0.12530 0.12881 0.13402 0.13711 0.13833 0.14292 0.14475 0.14740 0.15075 0.15403 0.15546 0.16091 0.16437 0.17578 0.17999 0.18588 0.18793 0.18880 0.19141 0.19687 0.20021 0.21428 0.22716 0.23105 0.23867 0.24306 0.26783 0.27854 0.28665 0.28715 0.29194 0.30840 0.31363 0.32685 0.32755 0.32926 0.33232 0.33295 0.33395 0.33477 0.33606 0.33655 0.33667 0.33915 0.33959 0.33989 0.34216 0.34284 0.34331 0.34484 0.34799 0.35399 0.35576 0.35903 0.36018 0.36198 0.39407 0.40313 0.41352 0.46070 0.56189 0.61099 0.65376 0.76930 0.97885 Angle between quadratic step and forces= 74.31 degrees. 1 2 0.00047549 0.00000032 0.00000030 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.33155 3.08604 3.00803 3.01434 2.78126 2.63171 2.32207 2.74603 2.73002 2.77520 2.77428 2.55892 2.89176 2.06339 2.06122 2.88853 2.06653 2.05552 2.86163 2.05837 2.06316 2.06687 2.06166 2.06560 2.06668 2.52504 2.81889 2.06806 2.05471 2.06902 2.06071 2.05664 2.06234 2.06157 2.05644 2.06469 1.73896 1.84362 1.99526 1.78176 2.09028 1.98018 2.18889 2.11995 2.12816 2.04137 2.04982 2.16096 1.97216 1.87161 1.88283 1.93035 1.92316 1.88047 1.97808 1.87542 1.89163 1.93710 1.93706 1.83804 2.15660 2.07841 2.04763 1.91591 1.94475 1.92070 1.88693 1.89632 1.89826 1.93495 1.95168 1.91451 1.89051 1.89295 1.87739 2.01240 2.10028 2.16645 2.07673 1.95881 2.24676 1.90610 1.95937 1.91202 1.90311 1.87891 1.90260 1.90096 1.84845 1.93637 1.92090 1.92657 1.92898 1.92075 1.84908 1.92695 1.92585 1.91944 1.92079 2.86321 -1.57780 0.61177 -1.14086 -3.03302 1.04657 -0.98067 0.83008 3.10366 -1.33158 1.85131 -1.51132 2.70645 0.61272 -1.13199 3.06929 0.99010 -1.49602 0.63557 2.65678 1.39086 -2.76073 -0.73952 -1.34224 0.80439 2.78254 2.07184 -2.06471 -0.08656 0.00195 3.10746 2.86984 -0.30783 -1.15337 0.93638 3.04354 3.03150 -1.16194 0.94522 0.95422 3.04398 -1.13205 -1.05845 1.05328 3.13460 3.11251 -1.05894 1.02239 1.07487 -3.09658 -1.01526 1.99710 -1.04777 -1.11009 2.12822 -3.07399 0.01859 -0.03373 3.05886 0.97009 3.08300 -1.08382 -2.12520 -0.01229 2.10408 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00004 -0.00002 -0.00000 -0.00000 -0.00004 0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00006 -0.00005 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00005 0.00001 0.00006 0.00001 -0.00002 -0.00000 0.00004 0.00002 0.00003 -0.00023 -0.00023 -0.00024 0.00022 0.00022 0.00023 -0.00003 -0.00002 -0.00053 -0.00054 -0.00051 -0.00167 -0.00166 -0.00170 -0.00010 -0.00012 -0.00009 -0.00007 -0.00008 -0.00006 -0.00009 -0.00015 -0.00011 -0.00012 -0.00019 -0.00014 0.00000 0.00003 0.00003 0.00006 -0.00019 -0.00022 -0.00021 -0.00016 -0.00019 -0.00018 -0.00022 -0.00026 -0.00025 0.00001 0.00001 -0.00000 0.00006 0.00005 0.00004 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00004 -0.00002 -0.00000 -0.00000 -0.00004 0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00006 -0.00005 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00005 0.00001 0.00006 0.00001 -0.00002 -0.00000 0.00004 0.00002 0.00003 -0.00023 -0.00023 -0.00024 0.00022 0.00022 0.00023 -0.00003 -0.00002 -0.00053 -0.00054 -0.00051 -0.00167 -0.00166 -0.00170 -0.00010 -0.00012 -0.00009 -0.00007 -0.00008 -0.00006 -0.00009 -0.00015 -0.00011 -0.00012 -0.00019 -0.00014 0.00000 0.00003 0.00003 0.00006 -0.00019 -0.00022 -0.00021 -0.00016 -0.00019 -0.00018 -0.00022 -0.00026 -0.00025 0.00001 0.00001 -0.00000 0.00006 0.00005 0.00004 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 3.33153 3.08602 3.00802 3.01432 2.78127 2.63167 2.32207 2.74602 2.73000 2.77523 2.77428 2.55889 2.89177 2.06339 2.06121 2.88854 2.06652 2.05551 2.86161 2.05836 2.06315 2.06687 2.06165 2.06559 2.06668 2.52504 2.81890 2.06806 2.05470 2.06901 2.06070 2.05664 2.06233 2.06157 2.05644 2.06468 1.73896 1.84363 1.99524 1.78174 2.09030 1.98019 2.18892 2.11998 2.12814 2.04137 2.04981 2.16097 1.97213 1.87159 1.88281 1.93036 1.92318 1.88051 1.97806 1.87541 1.89163 1.93706 1.93709 1.83808 2.15659 2.07840 2.04765 1.91590 1.94472 1.92071 1.88692 1.89634 1.89828 1.93496 1.95164 1.91450 1.89052 1.89296 1.87741 2.01246 2.10024 2.16643 2.07673 1.95879 2.24678 1.90607 1.95937 1.91202 1.90312 1.87891 1.90262 1.90094 1.84846 1.93639 1.92092 1.92660 1.92894 1.92070 1.84909 1.92701 1.92585 1.91941 1.92079 2.86326 -1.57777 0.61180 -1.14109 -3.03325 1.04633 -0.98045 0.83030 3.10389 -1.33161 1.85129 -1.51185 2.70591 0.61221 -1.13366 3.06763 0.98840 -1.49613 0.63545 2.65669 1.39079 -2.76082 -0.73958 -1.34233 0.80424 2.78244 2.07172 -2.06490 -0.08670 0.00195 3.10749 2.86988 -0.30777 -1.15356 0.93616 3.04333 3.03134 -1.16213 0.94504 0.95400 3.04372 -1.13230 -1.05844 1.05329 3.13460 3.11257 -1.05889 1.02243 1.07488 -3.09657 -1.01526 1.99711 -1.04776 -1.11010 2.12822 -3.07403 0.01855 -0.03376 3.05881 0.97003 3.08295 -1.08386 -2.12524 -0.01233 2.10406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002690 0.000475 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.503436e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1878.4407918870 37 37 37 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 -0.0481258346 0.000000 5.027574 0.000000 3.989582 1.633061 0.000000 3.649350 3.727954 3.034339 0.000000 6.197453 1.591782 2.463904 4.013708 0.000000 5.894701 1.595120 2.571988 5.239438 2.478215 0.000000 4.797582 1.471781 2.610114 3.674751 2.650652 2.565054 0.000000 3.260479 4.003730 3.867408 2.276710 4.853947 5.383525 3.126770 0.000000 4.598508 4.810429 4.892232 2.724713 5.305333 6.292613 3.870957 1.468571 0.000000 3.359409 4.220149 4.327316 3.614899 5.390098 5.302091 3.065737 1.468086 2.503400 0.000000 2.771865 3.455510 2.861218 1.228786 4.208272 4.873922 3.093565 1.354120 2.413191 2.490282 0.000000 5.706584 4.404843 4.910857 3.227000 4.585350 5.869674 3.469638 2.500856 1.530256 3.299252 3.171973 0.000000 3.607243 5.715307 5.676283 4.664658 6.908599 6.716204 4.572019 2.503900 3.217931 1.528544 3.570048 4.319614 0.000000 1.762980 3.364459 2.351266 2.368979 4.444764 4.429202 3.297302 2.451338 3.800605 2.895638 1.514311 4.541037 3.852770 0.000000 2.696880 2.691122 1.392639 3.062177 3.808050 3.450873 3.142291 3.522022 4.809232 3.817591 2.519724 5.233290 4.931456 1.336192 0.000000 3.180234 3.622841 2.395110 4.477945 4.752716 3.777459 4.248694 4.879828 6.236827 4.935526 3.944803 6.695736 5.868587 2.550419 1.491693 0.000000 6.334109 2.657078 3.057477 3.391274 1.453137 3.875351 3.327960 4.636024 4.768330 5.514472 3.960731 3.988528 6.971646 4.595304 4.275444 5.440226 0.000000 6.686926 2.658815 3.109127 6.002122 2.932638 1.444666 3.912544 6.543019 7.454869 6.598851 5.823875 7.026509 7.999037 5.255159 4.069260 4.051001 4.303251 0.000000 4.995197 5.655203 5.806230 3.740524 6.261627 7.052660 4.546637 2.073452 1.091901 2.577578 3.270581 2.170194 2.808168 4.500655 5.591275 6.948075 5.798827 8.293910 0.000000 4.725799 5.345594 5.176377 2.474230 5.664438 6.893663 4.634911 2.080857 1.090752 3.360012 2.563494 2.164143 3.912194 4.018281 5.076773 6.506365 4.904847 7.932135 1.762924 0.000000 4.399038 4.144565 4.651566 4.138796 5.235905 5.166293 2.767608 2.077061 2.639811 1.093558 3.157147 2.958285 2.174789 3.705605 4.419019 5.557536 5.417522 6.551789 2.629390 3.677736 0.000000 2.901842 3.714571 3.727154 3.768472 5.086072 4.590436 2.734491 2.084614 3.382914 1.087734 2.568043 4.035701 2.170371 2.393775 3.081832 4.024234 5.452704 5.848298 3.626343 4.153974 1.734147 0.000000 5.724335 3.856184 4.304372 2.721885 3.755345 5.381811 3.258748 2.804960 2.157755 3.811595 2.990943 1.089242 5.009194 4.338091 4.843588 6.316879 2.971160 6.395084 3.064266 2.462035 3.589884 4.335173 0.000000 5.871807 4.085052 4.887462 3.848524 4.438689 5.388175 2.923531 2.737852 2.180430 3.056441 3.532951 1.091777 4.173767 4.679547 5.241165 6.626867 4.162338 6.651457 2.569598 3.076908 2.392509 3.710719 1.765745 0.000000 6.655779 5.402518 5.946722 4.063138 5.407539 6.846587 4.484643 3.434089 2.164597 4.197611 4.149590 1.093743 5.007421 5.573839 6.302242 7.773400 4.660905 7.979360 2.472201 2.532970 3.792124 5.030333 1.773335 1.776629 0.000000 2.914707 6.066538 5.729943 4.624267 7.274868 7.067204 5.114976 2.784286 3.656268 2.171308 3.551669 4.950421 1.090985 3.613578 4.782824 5.599294 7.301144 8.245865 3.367061 4.102983 3.081082 2.531018 5.517921 4.969789 5.663997 0.000000 4.441148 6.360344 6.399078 4.957691 7.401089 7.475002 5.147560 2.797447 2.987299 2.184824 4.025903 4.120383 1.093066 4.621288 5.768294 6.818803 7.295176 8.783072 2.247382 3.630346 2.543641 3.085954 4.962614 4.077253 4.593605 1.770490 0.000000 4.190116 6.114540 6.208696 5.607864 7.422319 6.907193 4.912286 3.434646 4.166369 2.158508 4.456066 5.085765 1.093642 4.522910 5.442451 6.205202 7.654903 8.225210 3.697869 4.948950 2.498991 2.493457 5.806639 4.741501 5.761573 1.772519 1.764210 0.000000 3.925605 4.011730 2.623359 4.781456 4.838901 4.097261 4.910776 5.609670 6.878674 5.857655 4.510331 7.269081 6.832864 3.242356 2.120643 1.094371 5.467590 4.006553 7.679097 7.027925 6.469119 5.011038 6.752417 7.286664 8.320610 6.526584 7.737870 7.238908 0.000000 2.698807 4.557053 3.342420 4.897268 5.757401 4.749361 4.961693 5.084580 6.503070 5.030459 4.247496 7.173229 5.700620 2.739895 2.153223 1.087306 6.359101 5.085496 7.103405 6.740508 5.789246 4.117692 6.909363 7.134305 8.239809 5.264711 6.688116 5.989682 1.776585 0.000000 3.927825 3.467988 2.677630 5.174705 4.716872 3.192597 4.098279 5.318483 6.676520 5.142018 4.552192 6.985852 6.128527 3.240762 2.125322 1.094877 5.656719 3.465769 7.344265 7.091383 5.603703 4.135081 6.641547 6.749400 8.077207 5.998566 7.121450 6.304158 1.767241 1.776677 0.000000 6.760813 3.114103 3.824190 3.672626 2.080437 4.373414 3.346876 4.553940 4.401621 5.402910 4.178708 3.339657 6.833942 5.059320 4.939246 6.205950 1.090479 5.005762 5.359180 4.617743 5.134587 5.516841 2.354607 3.481190 3.863242 7.293798 7.023890 7.507383 6.363690 7.076612 6.376049 0.000000 7.169892 3.490626 3.745964 4.172255 2.040350 4.459957 4.346771 5.655838 5.735737 6.584554 4.888620 4.933937 8.029837 5.451068 5.018375 6.045110 1.088327 4.567554 6.780256 5.756759 6.505702 6.497624 3.875633 5.165545 5.491727 8.316837 8.344576 8.729345 5.891169 7.002613 6.273506 1.785423 0.000000 5.495018 2.787300 2.652028 2.392846 2.106298 4.191872 3.370004 3.979819 4.195346 5.028963 3.123650 3.735745 6.407610 3.815009 3.661487 4.920795 1.091341 4.670523 5.273997 4.182933 5.131051 4.992824 2.728581 4.105684 4.481484 6.609292 6.737784 7.182427 4.951424 5.744289 5.329111 1.791432 1.791161 0.000000 7.409488 2.965214 3.564351 6.201825 2.631962 2.087558 4.267672 6.938885 7.679324 7.142394 6.207025 7.074220 8.606795 5.855171 4.737797 4.905584 3.926376 1.090938 8.570809 8.105249 7.017439 6.508662 6.340380 6.744183 7.942761 8.903270 9.304930 8.901541 4.754060 5.975166 4.452584 4.613322 3.981715 4.490517 0.000000 7.309969 3.528064 4.035818 6.979015 3.933762 2.033476 4.594744 7.329433 8.295035 7.209384 6.693093 7.873894 8.548818 6.013158 4.811634 4.555846 5.341633 1.088222 9.069285 8.841777 7.120120 6.387304 7.317128 7.399104 8.830369 8.814096 9.381757 8.650425 4.554918 5.501730 3.767259 5.976610 5.600790 5.738512 1.788794 0.000000 6.195924 2.913008 2.741776 5.715268 3.239861 2.093205 4.261891 6.482895 7.487441 6.644809 5.590046 7.238838 7.988250 4.854463 3.568830 3.340850 4.426236 1.092585 8.366263 7.853093 6.774607 5.849352 6.567271 6.995591 8.228149 8.091511 8.811716 8.282256 3.082615 4.382383 2.904944 5.285686 4.642539 4.573373 1.788371 1.786995 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1301,2.4813,-.5586;1.8412,-.4095,.5131;1.425,.6725,-.6371;-.9565,-.6882,-1.935;2.665,-1.4407,-.3767;2.9932,.291,1.3655;.7151,-.8875,1.3315;-2.1196,-.727,.0218;-2.6,-2.0839,-.2692;-2.2817,-.2446,1.3989;-1.3055,-.1442,-.8899;-1.563,-3.1651,.0426;-3.7124,.1821,1.7265;-.8484,1.2718,-.6088;.4321,1.641,-.5125;.998,3.0099,-.3363;2.0248,-2.221,-1.422;4.2041,.7858,.7523;-3.5062,-2.2396,.3197;-2.878,-2.1218,-1.3233;-1.9482,-1.0431,2.0676;-1.5844,.5746,1.5597;-.7118,-3.0641,-.6295;-1.1973,-3.083,1.0681;-2.0022,-4.1571,-.0959;-4.0326,.9986,1.0777;-4.4189,-.6442,1.613;-3.7669,.5227,2.7643;1.6752,3.2294,-1.1675;.2249,3.7734,-.2975;1.5837,3.0481,.588;1.6151,-3.1313,-.983;2.8109,-2.4702,-2.1322;1.2361,-1.6462,-1.9104;4.7784,-.0432,.3362;4.7647,1.2727,1.5479;3.9661,1.5066,-.0335; 0.4663553 0.2908814 0.2254412 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= 526 RedAO= T EigKep= 2.36D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33332092757 -1625.33332093 1 1.620480633297e+03 -7.589424620869e+03 2.465218000592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11454 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686147129. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.53D-14 1.00D-09 XBig12= 1.58D+02 5.66D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.53D-14 1.00D-09 XBig12= 3.83D+01 1.31D+00. 111 vectors produced by pass 2 Test12= 3.53D-14 1.00D-09 XBig12= 3.70D-01 6.45D-02. 111 vectors produced by pass 3 Test12= 3.53D-14 1.00D-09 XBig12= 1.87D-03 2.89D-03. 111 vectors produced by pass 4 Test12= 3.53D-14 1.00D-09 XBig12= 6.03D-06 1.66D-04. 93 vectors produced by pass 5 Test12= 3.53D-14 1.00D-09 XBig12= 1.01D-08 8.09D-06. 26 vectors produced by pass 6 Test12= 3.53D-14 1.00D-09 XBig12= 1.08D-11 2.82D-07. 4 vectors produced by pass 7 Test12= 3.53D-14 1.00D-09 XBig12= 1.26D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 678 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.723 6.169 182.343 -9.136 3.825 147.182 272.755 4.619 240.334 -16.481 5.136 233.211 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21335.900S Sun Sep 8 18:02:40 2024 -101.56394 -77.20784 -19.17625 -19.17019 -19.16758 -19.09659 -19.09204 -14.34371 -10.28190 -10.26584 -10.24361 -10.24250 -10.23278 -10.20369 -10.20270 -10.18942 -10.16231 -10.15599 -9.47852 -7.24324 -7.23321 -7.23299 -6.68806 -4.85078 -4.85017 -4.84831 -1.12230 -1.06775 -1.05284 -1.04425 -0.98582 -0.94067 -0.88590 -0.79498 -0.77053 -0.75285 -0.74274 -0.72048 -0.71749 -0.65663 -0.64244 -0.63332 -0.57784 -0.55984 -0.53812 -0.52811 -0.50192 -0.49561 -0.48566 -0.48500 -0.47737 -0.46740 -0.45933 -0.45812 -0.44733 -0.43959 -0.43326 -0.42898 -0.41827 -0.41332 -0.40826 -0.39501 -0.38220 -0.37983 -0.37424 -0.36928 -0.36819 -0.36374 -0.35572 -0.35112 -0.34853 -0.34598 -0.33184 -0.32886 -0.31526 -0.30700 -0.27274 -0.24928 -0.24584 -0.03216 -0.00885 -0.00689 0.00399 0.00937 0.01199 0.02001 0.02392 0.03027 0.03483 0.04125 0.04265 0.04735 0.05104 0.05246 0.05966 0.06413 0.06931 0.07232 0.07721 0.07998 0.08117 0.08703 0.08777 0.09257 0.09716 0.09826 0.10178 0.10796 0.11031 0.11154 0.11698 0.11802 0.12056 0.12512 0.12774 0.13370 0.13497 0.13810 0.14382 0.14865 0.15022 0.15430 0.15956 0.16135 0.16941 0.17068 0.17188 0.17796 0.18095 0.18426 0.18825 0.19068 0.19499 0.19853 0.20131 0.20160 0.20671 0.20879 0.21427 0.21874 0.22086 0.22196 0.22491 0.23164 0.23225 0.24245 0.24325 0.24561 0.24940 0.25058 0.25484 0.26013 0.26723 0.27281 0.27771 0.28136 0.28385 0.28699 0.29253 0.29363 0.30379 0.30533 0.31017 0.31857 0.32044 0.32470 0.33353 0.33535 0.33977 0.34333 0.34891 0.35404 0.36155 0.36212 0.36793 0.37151 0.38384 0.39205 0.39361 0.39847 0.40249 0.40584 0.40940 0.41856 0.42599 0.43460 0.43578 0.44172 0.44989 0.45175 0.45691 0.47140 0.47447 0.47655 0.48221 0.48738 0.49818 0.50039 0.51183 0.52119 0.53198 0.53569 0.53949 0.54368 0.54855 0.55913 0.56442 0.57139 0.57646 0.58789 0.59409 0.60018 0.60725 0.61141 0.61592 0.62824 0.63264 0.64472 0.64677 0.65408 0.65926 0.66801 0.67465 0.67976 0.68357 0.68921 0.69682 0.70657 0.71383 0.71758 0.71798 0.72250 0.73854 0.74123 0.75281 0.76328 0.76644 0.77232 0.77921 0.78367 0.78680 0.79787 0.81177 0.82342 0.83972 0.85995 0.86892 0.87633 0.88846 0.90058 0.91188 0.91714 0.94184 0.94366 0.95247 0.96246 0.97025 0.97431 0.99459 1.00279 1.01836 1.02508 1.03310 1.03515 1.04638 1.06815 1.07464 1.08833 1.09971 1.11669 1.11885 1.12667 1.14134 1.18705 1.19118 1.19849 1.20950 1.22077 1.22672 1.22886 1.23283 1.24292 1.25647 1.26635 1.27417 1.28056 1.30211 1.31228 1.32120 1.33683 1.35332 1.36036 1.37345 1.38669 1.39048 1.40615 1.42596 1.43828 1.44507 1.45405 1.47157 1.47695 1.48297 1.48632 1.50931 1.51803 1.52769 1.53235 1.54157 1.54474 1.54714 1.54866 1.56361 1.56827 1.57565 1.57950 1.58200 1.59738 1.60307 1.61284 1.61590 1.62517 1.63993 1.64295 1.64506 1.65701 1.66337 1.67571 1.69208 1.69380 1.70535 1.71728 1.71967 1.72311 1.73314 1.73542 1.75791 1.77401 1.78381 1.79293 1.79960 1.80877 1.81639 1.83544 1.84164 1.85465 1.86233 1.87203 1.89763 1.90819 1.91752 1.92064 1.93416 1.94917 1.95395 1.97538 1.98551 2.00109 2.01991 2.03085 2.04748 2.07808 2.09350 2.10933 2.13493 2.15320 2.16174 2.16773 2.18170 2.18751 2.19937 2.20405 2.22802 2.24234 2.26439 2.26914 2.30549 2.32527 2.35510 2.37417 2.37692 2.41249 2.42445 2.42948 2.43769 2.44599 2.44974 2.46745 2.48011 2.49468 2.49877 2.51244 2.51630 2.52109 2.52493 2.53094 2.53674 2.54584 2.56102 2.57368 2.58078 2.58526 2.60195 2.61317 2.62379 2.62853 2.64544 2.65278 2.66705 2.67470 2.68392 2.69745 2.70225 2.70985 2.72359 2.73518 2.77025 2.77246 2.78292 2.79793 2.80510 2.81599 2.82482 2.85186 2.86570 2.87614 2.88750 2.91085 2.92360 2.92550 2.93627 2.93975 2.94565 2.95484 2.96868 2.98400 2.99664 3.00287 3.01600 3.03722 3.04967 3.06964 3.09426 3.10067 3.10884 3.12813 3.15998 3.18603 3.21924 3.23965 3.25486 3.30614 3.33456 3.38347 3.39764 3.43317 3.44521 3.51820 3.56498 3.62707 3.64820 3.72601 3.77148 3.77679 3.79276 3.79429 3.80382 3.80585 3.81184 3.81843 3.82484 3.83356 3.85753 3.87252 3.88729 3.98664 4.01478 4.04320 4.06624 4.19153 4.24456 4.25913 4.28954 4.88463 4.97572 5.00837 5.01729 5.03556 5.06780 5.10943 5.14895 5.17528 5.22759 5.27175 5.28590 5.34575 5.46639 5.49184 5.62369 5.83533 7.35776 9.81865 13.98581 14.00874 14.15463 23.58414 23.86504 23.89231 23.89708 23.91089 23.92767 23.95448 23.99724 24.01358 24.18256 25.94389 26.28323 26.73356 35.57282 49.89761 49.90828 49.92644 49.98077 50.05585 163.46463 215.81943 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 Cl P O O O O O N 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 0.409180 0.393397 -0.193919 -0.206174 -0.216752 -0.111192 -0.137708 0.271302 -0.214221 -0.177156 -1.271804 -0.387107 -0.599551 1.428293 -0.786756 -0.667939 -0.315284 -0.365856 0.136788 0.170465 0.169588 0.209172 0.145066 0.146872 0.137220 0.157457 0.130902 0.146106 0.174008 0.175871 0.171027 0.171136 0.161383 0.226440 0.180094 0.171135 0.168520 -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 Cl P O O O O O N C C C C C C C C C C 0.409180 0.393397 -0.193919 -0.206174 -0.216752 -0.111192 -0.137708 0.271302 0.093031 0.201604 -1.271804 0.042051 -0.165086 1.428293 -0.786756 -0.147034 0.243674 0.153892 -0.00000 8.14679802e-01 3.38344407e-01 2.11615067e-01 2.02723173e+02 6.16915429e+00 1.82342530e+02 -9.13624148e+00 3.82455082e+00 1.47181576e+02 -4.6501 -3.4684 -0.0013 -0.0007 0.0016 4.9744 39.2558 55.2287 56.2013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2510 55.2282 56.1993 67.3848 71.5207 87.6176 93.3185 98.4503 121.7398 122.1954 129.9890 141.6931 144.4269 156.1263 171.0573 179.1359 192.8350 203.4988 222.8518 228.0225 244.8717 300.1061 302.6276 332.5916 348.6533 361.4263 394.7219 421.0856 445.0496 459.5452 488.7541 502.2146 517.2508 545.3866 620.9830 664.8632 710.0061 760.2984 792.1816 794.8856 804.3436 833.4370 841.4254 946.4728 978.5274 998.9618 1031.0800 1050.7972 1060.3388 1066.7788 1074.8018 1087.2179 1104.0628 1125.6451 1173.6365 1174.9721 1175.6586 1194.5528 1207.9693 1225.6652 1242.7921 1298.1212 1302.4229 1342.3324 1378.3818 1395.8561 1413.6564 1416.3411 1418.7961 1468.5724 1473.0270 1479.2360 1479.8967 1482.4154 1486.3636 1487.6893 1491.8100 1495.9279 1501.4933 1502.1755 1503.8482 1505.1278 1509.6982 1517.3482 1682.4114 1715.9784 3025.3290 3031.7262 3036.7837 3037.6040 3043.8513 3050.6829 3059.6063 3074.7038 3087.4478 3097.0929 3107.2449 3114.8240 3115.1068 3130.5337 3134.0361 3139.0854 3145.4768 3145.7861 3152.4191 4.2323 3.8018 4.4085 3.8367 3.9462 3.4153 2.9733 1.9516 4.5400 1.6988 2.6027 1.1058 1.0853 2.7101 3.5607 1.7499 4.0648 1.2857 3.4177 3.6811 2.2309 7.6205 4.6018 3.0197 3.2414 5.0218 3.6299 6.0825 4.8501 5.3194 5.3578 6.6752 4.5853 6.6536 4.3693 4.3792 7.8113 7.7549 1.6153 1.2100 3.7180 7.9292 2.6213 2.2424 2.7263 9.3832 2.4020 8.6699 1.5446 6.6812 2.1515 2.0776 1.7627 1.7372 1.2511 1.5456 1.8119 1.3703 1.4291 3.7969 2.6845 5.5269 1.7307 1.3439 1.2599 1.2717 1.2626 1.2768 1.2478 2.0806 1.1397 1.0607 1.0781 1.1043 1.0743 1.0815 1.0461 1.0442 1.0541 1.0627 1.0876 1.0639 1.0756 1.1028 9.3535 9.2127 1.0403 1.0369 1.0396 1.0304 1.0285 1.0714 1.0616 1.1001 1.1008 1.1035 1.0991 1.0976 1.1062 1.1088 1.0946 1.1006 1.1067 1.1075 1.0971 0.0038 0.0068 0.0082 0.0103 0.0119 0.0154 0.0153 0.0111 0.0396 0.0149 0.0259 0.0131 0.0133 0.0389 0.0614 0.0331 0.0891 0.0314 0.1000 0.1128 0.0788 0.4044 0.2483 0.1968 0.2322 0.3865 0.3332 0.6354 0.5660 0.6619 0.7541 0.9920 0.7228 1.1660 0.9927 1.1405 2.3200 2.6411 0.5972 0.4504 1.4173 3.2451 1.0935 1.1835 1.5380 5.5169 1.5046 5.6403 1.0232 4.4798 1.4643 1.4469 1.2660 1.2969 1.0153 1.2572 1.4755 1.1520 1.2286 3.3606 2.4430 5.4874 1.7297 1.4267 1.4104 1.4599 1.4866 1.5091 1.4799 2.6438 1.4570 1.3675 1.3912 1.4298 1.3983 1.4103 1.3716 1.3768 1.4002 1.4129 1.4492 1.4200 1.4443 1.4959 15.5987 15.9830 5.6097 5.6154 5.6489 5.6019 5.6146 5.8750 5.8554 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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 Phosphamidon_E CONF10 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 0 2 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 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 544 A 526 A 526 831 544 79 79 1878.4407918870 37 37 37 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 -0.0481258346 0.000000 5.027574 0.000000 3.989582 1.633061 0.000000 3.649350 3.727954 3.034339 0.000000 6.197453 1.591782 2.463904 4.013708 0.000000 5.894701 1.595120 2.571988 5.239438 2.478215 0.000000 4.797582 1.471781 2.610114 3.674751 2.650652 2.565054 0.000000 3.260479 4.003730 3.867408 2.276710 4.853947 5.383525 3.126770 0.000000 4.598508 4.810429 4.892232 2.724713 5.305333 6.292613 3.870957 1.468571 0.000000 3.359409 4.220149 4.327316 3.614899 5.390098 5.302091 3.065737 1.468086 2.503400 0.000000 2.771865 3.455510 2.861218 1.228786 4.208272 4.873922 3.093565 1.354120 2.413191 2.490282 0.000000 5.706584 4.404843 4.910857 3.227000 4.585350 5.869674 3.469638 2.500856 1.530256 3.299252 3.171973 0.000000 3.607243 5.715307 5.676283 4.664658 6.908599 6.716204 4.572019 2.503900 3.217931 1.528544 3.570048 4.319614 0.000000 1.762980 3.364459 2.351266 2.368979 4.444764 4.429202 3.297302 2.451338 3.800605 2.895638 1.514311 4.541037 3.852770 0.000000 2.696880 2.691122 1.392639 3.062177 3.808050 3.450873 3.142291 3.522022 4.809232 3.817591 2.519724 5.233290 4.931456 1.336192 0.000000 3.180234 3.622841 2.395110 4.477945 4.752716 3.777459 4.248694 4.879828 6.236827 4.935526 3.944803 6.695736 5.868587 2.550419 1.491693 0.000000 6.334109 2.657078 3.057477 3.391274 1.453137 3.875351 3.327960 4.636024 4.768330 5.514472 3.960731 3.988528 6.971646 4.595304 4.275444 5.440226 0.000000 6.686926 2.658815 3.109127 6.002122 2.932638 1.444666 3.912544 6.543019 7.454869 6.598851 5.823875 7.026509 7.999037 5.255159 4.069260 4.051001 4.303251 0.000000 4.995197 5.655203 5.806230 3.740524 6.261627 7.052660 4.546637 2.073452 1.091901 2.577578 3.270581 2.170194 2.808168 4.500655 5.591275 6.948075 5.798827 8.293910 0.000000 4.725799 5.345594 5.176377 2.474230 5.664438 6.893663 4.634911 2.080857 1.090752 3.360012 2.563494 2.164143 3.912194 4.018281 5.076773 6.506365 4.904847 7.932135 1.762924 0.000000 4.399038 4.144565 4.651566 4.138796 5.235905 5.166293 2.767608 2.077061 2.639811 1.093558 3.157147 2.958285 2.174789 3.705605 4.419019 5.557536 5.417522 6.551789 2.629390 3.677736 0.000000 2.901842 3.714571 3.727154 3.768472 5.086072 4.590436 2.734491 2.084614 3.382914 1.087734 2.568043 4.035701 2.170371 2.393775 3.081832 4.024234 5.452704 5.848298 3.626343 4.153974 1.734147 0.000000 5.724335 3.856184 4.304372 2.721885 3.755345 5.381811 3.258748 2.804960 2.157755 3.811595 2.990943 1.089242 5.009194 4.338091 4.843588 6.316879 2.971160 6.395084 3.064266 2.462035 3.589884 4.335173 0.000000 5.871807 4.085052 4.887462 3.848524 4.438689 5.388175 2.923531 2.737852 2.180430 3.056441 3.532951 1.091777 4.173767 4.679547 5.241165 6.626867 4.162338 6.651457 2.569598 3.076908 2.392509 3.710719 1.765745 0.000000 6.655779 5.402518 5.946722 4.063138 5.407539 6.846587 4.484643 3.434089 2.164597 4.197611 4.149590 1.093743 5.007421 5.573839 6.302242 7.773400 4.660905 7.979360 2.472201 2.532970 3.792124 5.030333 1.773335 1.776629 0.000000 2.914707 6.066538 5.729943 4.624267 7.274868 7.067204 5.114976 2.784286 3.656268 2.171308 3.551669 4.950421 1.090985 3.613578 4.782824 5.599294 7.301144 8.245865 3.367061 4.102983 3.081082 2.531018 5.517921 4.969789 5.663997 0.000000 4.441148 6.360344 6.399078 4.957691 7.401089 7.475002 5.147560 2.797447 2.987299 2.184824 4.025903 4.120383 1.093066 4.621288 5.768294 6.818803 7.295176 8.783072 2.247382 3.630346 2.543641 3.085954 4.962614 4.077253 4.593605 1.770490 0.000000 4.190116 6.114540 6.208696 5.607864 7.422319 6.907193 4.912286 3.434646 4.166369 2.158508 4.456066 5.085765 1.093642 4.522910 5.442451 6.205202 7.654903 8.225210 3.697869 4.948950 2.498991 2.493457 5.806639 4.741501 5.761573 1.772519 1.764210 0.000000 3.925605 4.011730 2.623359 4.781456 4.838901 4.097261 4.910776 5.609670 6.878674 5.857655 4.510331 7.269081 6.832864 3.242356 2.120643 1.094371 5.467590 4.006553 7.679097 7.027925 6.469119 5.011038 6.752417 7.286664 8.320610 6.526584 7.737870 7.238908 0.000000 2.698807 4.557053 3.342420 4.897268 5.757401 4.749361 4.961693 5.084580 6.503070 5.030459 4.247496 7.173229 5.700620 2.739895 2.153223 1.087306 6.359101 5.085496 7.103405 6.740508 5.789246 4.117692 6.909363 7.134305 8.239809 5.264711 6.688116 5.989682 1.776585 0.000000 3.927825 3.467988 2.677630 5.174705 4.716872 3.192597 4.098279 5.318483 6.676520 5.142018 4.552192 6.985852 6.128527 3.240762 2.125322 1.094877 5.656719 3.465769 7.344265 7.091383 5.603703 4.135081 6.641547 6.749400 8.077207 5.998566 7.121450 6.304158 1.767241 1.776677 0.000000 6.760813 3.114103 3.824190 3.672626 2.080437 4.373414 3.346876 4.553940 4.401621 5.402910 4.178708 3.339657 6.833942 5.059320 4.939246 6.205950 1.090479 5.005762 5.359180 4.617743 5.134587 5.516841 2.354607 3.481190 3.863242 7.293798 7.023890 7.507383 6.363690 7.076612 6.376049 0.000000 7.169892 3.490626 3.745964 4.172255 2.040350 4.459957 4.346771 5.655838 5.735737 6.584554 4.888620 4.933937 8.029837 5.451068 5.018375 6.045110 1.088327 4.567554 6.780256 5.756759 6.505702 6.497624 3.875633 5.165545 5.491727 8.316837 8.344576 8.729345 5.891169 7.002613 6.273506 1.785423 0.000000 5.495018 2.787300 2.652028 2.392846 2.106298 4.191872 3.370004 3.979819 4.195346 5.028963 3.123650 3.735745 6.407610 3.815009 3.661487 4.920795 1.091341 4.670523 5.273997 4.182933 5.131051 4.992824 2.728581 4.105684 4.481484 6.609292 6.737784 7.182427 4.951424 5.744289 5.329111 1.791432 1.791161 0.000000 7.409488 2.965214 3.564351 6.201825 2.631962 2.087558 4.267672 6.938885 7.679324 7.142394 6.207025 7.074220 8.606795 5.855171 4.737797 4.905584 3.926376 1.090938 8.570809 8.105249 7.017439 6.508662 6.340380 6.744183 7.942761 8.903270 9.304930 8.901541 4.754060 5.975166 4.452584 4.613322 3.981715 4.490517 0.000000 7.309969 3.528064 4.035818 6.979015 3.933762 2.033476 4.594744 7.329433 8.295035 7.209384 6.693093 7.873894 8.548818 6.013158 4.811634 4.555846 5.341633 1.088222 9.069285 8.841777 7.120120 6.387304 7.317128 7.399104 8.830369 8.814096 9.381757 8.650425 4.554918 5.501730 3.767259 5.976610 5.600790 5.738512 1.788794 0.000000 6.195924 2.913008 2.741776 5.715268 3.239861 2.093205 4.261891 6.482895 7.487441 6.644809 5.590046 7.238838 7.988250 4.854463 3.568830 3.340850 4.426236 1.092585 8.366263 7.853093 6.774607 5.849352 6.567271 6.995591 8.228149 8.091511 8.811716 8.282256 3.082615 4.382383 2.904944 5.285686 4.642539 4.573373 1.788371 1.786995 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1301,2.4813,-.5586;1.8412,-.4095,.5131;1.425,.6725,-.6371;-.9565,-.6882,-1.935;2.665,-1.4407,-.3767;2.9932,.291,1.3655;.7151,-.8875,1.3315;-2.1196,-.727,.0218;-2.6,-2.0839,-.2692;-2.2817,-.2446,1.3989;-1.3055,-.1442,-.8899;-1.563,-3.1651,.0426;-3.7124,.1821,1.7265;-.8484,1.2718,-.6088;.4321,1.641,-.5125;.998,3.0099,-.3363;2.0248,-2.221,-1.422;4.2041,.7858,.7523;-3.5062,-2.2396,.3197;-2.878,-2.1218,-1.3233;-1.9482,-1.0431,2.0676;-1.5844,.5746,1.5597;-.7118,-3.0641,-.6295;-1.1973,-3.083,1.0681;-2.0022,-4.1571,-.0959;-4.0326,.9986,1.0777;-4.4189,-.6442,1.613;-3.7669,.5227,2.7643;1.6752,3.2294,-1.1675;.2249,3.7734,-.2975;1.5837,3.0481,.588;1.6151,-3.1313,-.983;2.8109,-2.4702,-2.1322;1.2361,-1.6462,-1.9104;4.7784,-.0432,.3362;4.7647,1.2727,1.5479;3.9661,1.5066,-.0335; 0.4663553 0.2908814 0.2254412 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= 526 RedAO= T EigKep= 2.36D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33332092764 -1625.33332092752 0.000000000124 -1625.33332093 2 1.620480632881e+03 -7.589424620482e+03 2.465218000621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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. PT318.500S Sun Sep 8 18:03:20 2024 -101.56394 -77.20784 -19.17625 -19.17019 -19.16758 -19.09659 -19.09204 -14.34371 -10.28190 -10.26584 -10.24361 -10.24250 -10.23278 -10.20369 -10.20270 -10.18942 -10.16231 -10.15599 -9.47852 -7.24324 -7.23321 -7.23299 -6.68806 -4.85078 -4.85017 -4.84831 -1.12230 -1.06775 -1.05284 -1.04425 -0.98582 -0.94067 -0.88590 -0.79498 -0.77053 -0.75285 -0.74274 -0.72048 -0.71749 -0.65663 -0.64244 -0.63332 -0.57784 -0.55984 -0.53812 -0.52811 -0.50192 -0.49561 -0.48566 -0.48500 -0.47737 -0.46740 -0.45933 -0.45812 -0.44733 -0.43959 -0.43326 -0.42898 -0.41827 -0.41332 -0.40826 -0.39501 -0.38220 -0.37983 -0.37424 -0.36928 -0.36819 -0.36374 -0.35572 -0.35112 -0.34853 -0.34598 -0.33184 -0.32886 -0.31526 -0.30700 -0.27274 -0.24928 -0.24584 -0.03216 -0.00885 -0.00689 0.00399 0.00937 0.01199 0.02001 0.02392 0.03027 0.03483 0.04125 0.04265 0.04735 0.05104 0.05246 0.05966 0.06413 0.06931 0.07232 0.07721 0.07998 0.08117 0.08703 0.08777 0.09257 0.09716 0.09826 0.10178 0.10796 0.11031 0.11154 0.11698 0.11802 0.12056 0.12512 0.12774 0.13370 0.13497 0.13810 0.14382 0.14865 0.15022 0.15430 0.15956 0.16135 0.16941 0.17068 0.17188 0.17796 0.18095 0.18426 0.18825 0.19068 0.19499 0.19853 0.20131 0.20160 0.20671 0.20879 0.21427 0.21874 0.22086 0.22196 0.22491 0.23164 0.23225 0.24245 0.24325 0.24561 0.24940 0.25058 0.25484 0.26013 0.26723 0.27281 0.27771 0.28136 0.28385 0.28699 0.29253 0.29363 0.30379 0.30533 0.31017 0.31857 0.32044 0.32470 0.33353 0.33535 0.33977 0.34333 0.34891 0.35404 0.36155 0.36212 0.36793 0.37151 0.38384 0.39205 0.39361 0.39847 0.40249 0.40584 0.40940 0.41856 0.42599 0.43460 0.43578 0.44172 0.44989 0.45175 0.45691 0.47140 0.47447 0.47655 0.48221 0.48738 0.49818 0.50039 0.51183 0.52119 0.53198 0.53569 0.53949 0.54368 0.54855 0.55913 0.56442 0.57139 0.57646 0.58789 0.59409 0.60018 0.60725 0.61141 0.61592 0.62824 0.63264 0.64472 0.64677 0.65408 0.65926 0.66801 0.67465 0.67976 0.68357 0.68921 0.69682 0.70657 0.71383 0.71758 0.71798 0.72250 0.73854 0.74123 0.75281 0.76328 0.76644 0.77232 0.77921 0.78367 0.78680 0.79787 0.81177 0.82342 0.83972 0.85995 0.86892 0.87633 0.88846 0.90058 0.91188 0.91714 0.94184 0.94366 0.95247 0.96246 0.97025 0.97431 0.99459 1.00279 1.01836 1.02508 1.03310 1.03515 1.04638 1.06815 1.07464 1.08833 1.09971 1.11669 1.11885 1.12667 1.14134 1.18705 1.19118 1.19849 1.20950 1.22077 1.22672 1.22886 1.23283 1.24292 1.25647 1.26635 1.27417 1.28056 1.30211 1.31228 1.32120 1.33683 1.35332 1.36036 1.37345 1.38669 1.39048 1.40615 1.42596 1.43828 1.44507 1.45405 1.47157 1.47695 1.48297 1.48632 1.50931 1.51803 1.52769 1.53235 1.54157 1.54474 1.54714 1.54866 1.56361 1.56827 1.57565 1.57950 1.58200 1.59738 1.60307 1.61284 1.61590 1.62517 1.63993 1.64295 1.64506 1.65701 1.66337 1.67571 1.69208 1.69380 1.70535 1.71728 1.71967 1.72311 1.73314 1.73542 1.75791 1.77401 1.78381 1.79293 1.79960 1.80877 1.81639 1.83544 1.84164 1.85465 1.86233 1.87203 1.89763 1.90819 1.91752 1.92064 1.93416 1.94917 1.95395 1.97538 1.98551 2.00109 2.01991 2.03085 2.04748 2.07808 2.09350 2.10933 2.13493 2.15320 2.16174 2.16773 2.18170 2.18751 2.19937 2.20405 2.22802 2.24234 2.26439 2.26914 2.30549 2.32527 2.35510 2.37417 2.37692 2.41249 2.42445 2.42948 2.43769 2.44599 2.44974 2.46745 2.48011 2.49468 2.49877 2.51244 2.51630 2.52109 2.52493 2.53094 2.53674 2.54584 2.56102 2.57368 2.58078 2.58526 2.60195 2.61317 2.62379 2.62853 2.64544 2.65278 2.66705 2.67470 2.68392 2.69745 2.70225 2.70985 2.72359 2.73518 2.77025 2.77246 2.78292 2.79793 2.80510 2.81599 2.82482 2.85186 2.86570 2.87614 2.88750 2.91085 2.92360 2.92550 2.93627 2.93975 2.94565 2.95484 2.96868 2.98400 2.99664 3.00287 3.01600 3.03722 3.04967 3.06964 3.09426 3.10067 3.10884 3.12813 3.15998 3.18603 3.21924 3.23965 3.25486 3.30614 3.33456 3.38347 3.39764 3.43317 3.44521 3.51820 3.56498 3.62707 3.64820 3.72601 3.77148 3.77679 3.79276 3.79429 3.80382 3.80585 3.81184 3.81843 3.82484 3.83356 3.85753 3.87252 3.88729 3.98664 4.01478 4.04320 4.06624 4.19153 4.24456 4.25913 4.28954 4.88463 4.97572 5.00837 5.01729 5.03556 5.06780 5.10943 5.14895 5.17528 5.22759 5.27175 5.28590 5.34575 5.46639 5.49184 5.62369 5.83533 7.35776 9.81865 13.98581 14.00874 14.15463 23.58414 23.86504 23.89231 23.89708 23.91089 23.92767 23.95448 23.99724 24.01358 24.18256 25.94389 26.28323 26.73356 35.57282 49.89761 49.90828 49.92644 49.98077 50.05585 163.46463 215.81943 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 Cl P O O O O O N 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 0.409180 0.393397 -0.193919 -0.206174 -0.216752 -0.111192 -0.137708 0.271302 -0.214221 -0.177156 -1.271804 -0.387107 -0.599551 1.428293 -0.786756 -0.667939 -0.315284 -0.365856 0.136788 0.170465 0.169588 0.209172 0.145066 0.146872 0.137220 0.157457 0.130902 0.146106 0.174008 0.175871 0.171027 0.171136 0.161383 0.226440 0.180093 0.171135 0.168520 -0.00000 2.0707 0.8600 0.5379 2.3058 -107.4347 -113.9144 -132.0400 7.4199 -7.4642 3.6165 10.3617 3.8820 -14.2436 7.4199 -7.4642 3.6165 69.9548 -2.3158 6.6626 17.5895 3.4524 6.7437 10.3620 1.1808 -9.6931 10.6893 -3556.2131 -2178.9992 -917.4750 72.9112 48.2131 -5.6448 18.7372 -24.7940 8.8460 -965.5706 -777.2883 -515.6062 29.0924 -12.5325 -16.0453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Phosphamidon_E CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3333209 RMSD=7.126e-09 Dipole=0.7523481,-0.4268992,-0.2732948 Quadrupole=6.9133028,4.123476,-11.0367788,-5.9822756,4.5671187,2.9013504 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.4314992393 -2.14375848 0.616628557 0 1.7951376216 0.2800778051 -0.6231522333 0 1.3182678514 -0.7848803032 0.5193651899 0 -0.794150672 0.8065991392 2.0066767743 0 2.7922678927 1.169855889 0.241599891 0 2.798253453 -0.5234925468 -1.5678438353 0 0.6897037143 0.9213087302 -1.353205589 0 -2.0591367358 1.0587166911 0.1306021392 0 -2.3496633778 2.4523155943 0.4914016416 0 -2.3622066865 0.6506784795 -1.246688452 0 -1.2700505766 0.3480002778 0.9707613057 0 -1.2074509055 3.4100352367 0.1452711378 0 -3.8518503171 0.4135593372 -1.494041671 0 -1.0093797251 -1.1018061966 0.6196916321 0 0.2075338181 -1.6202457781 0.4306124965 0 0.5881082248 -3.0403714651 0.1785157003 0 2.3175436285 1.9832620808 1.3482222412 0 3.9733232694 -1.1841481318 -1.0484158606 0 -3.2634252503 2.7386044871 -0.0333136301 0 -2.556911829 2.4848611304 1.5617891093 0 -1.9734024575 1.4267868225 -1.9117878749 0 -1.7825421406 -0.2407661249 -1.4757775222 0 -0.336459136 3.1815389271 0.7581425363 0 -0.9170782764 3.3219426003 -0.9034902728 0 -1.5115058067 4.4423487136 0.3405988621 0 -4.2309684044 -0.3813107442 -0.8500696833 0 -4.4426163172 1.3148906352 -1.3113097865 0 -4.0104045558 0.1205251925 -2.5356958547 0 1.2816748007 -3.3710881946 0.9577720097 0 -0.2744762877 -3.7022286885 0.1672073011 0 1.1078461868 -3.1153997732 -0.7822127229 0 1.9979608883 2.9521591175 0.9631894993 0 3.1697545714 2.108567611 2.0134217503 0 1.4945958953 1.4910513753 1.8692886283 0 4.6697214458 -0.4470643378 -0.6460705866 0 4.4204803192 -1.705940955 -1.892222215 0 3.6957396903 -1.8990933228 -0.2702502051 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4315,-2.1438,.6166;1.7951,.2801,-.6232;1.3183,-.7849,.5194;-.7942,.8066,2.0067;2.7923,1.1699,.2416;2.7983,-.5235,-1.5678;.6897,.9213,-1.3532;-2.0591,1.0587,.1306;-2.3497,2.4523,.4914;-2.3622,.6507,-1.2467;-1.2701,.348,.9708;-1.2075,3.41,.1453;-3.8519,.4136,-1.494;-1.0094,-1.1018,.6197;.2075,-1.6202,.4306;.5881,-3.0404,.1785;2.3175,1.9833,1.3482;3.9733,-1.1841,-1.0484;-3.2634,2.7386,-.0333;-2.5569,2.4849,1.5618;-1.9734,1.4268,-1.9118;-1.7825,-.2408,-1.4758;-.3365,3.1815,.7581;-.9171,3.3219,-.9035;-1.5115,4.4423,.3406;-4.231,-.3813,-.8501;-4.4426,1.3149,-1.3113;-4.0104,.1205,-2.5357;1.2817,-3.3711,.9578;-.2745,-3.7022,.1672;1.1078,-3.1154,-.7822;1.998,2.9522,.9632;3.1698,2.1086,2.0134;1.4946,1.4911,1.8693;4.6697,-.4471,-.6461;4.4205,-1.7059,-1.8922;3.6957,-1.8991,-.2702; 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 Phosphamidon_E CONF10 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 0 2 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 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 544 A 526 A 526 831 544 79 79 1878.4407918870 37 37 37 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 -0.0481258346 0.000000 5.027574 0.000000 3.989582 1.633061 0.000000 3.649350 3.727954 3.034339 0.000000 6.197453 1.591782 2.463904 4.013708 0.000000 5.894701 1.595120 2.571988 5.239438 2.478215 0.000000 4.797582 1.471781 2.610114 3.674751 2.650652 2.565054 0.000000 3.260479 4.003730 3.867408 2.276710 4.853947 5.383525 3.126770 0.000000 4.598508 4.810429 4.892232 2.724713 5.305333 6.292613 3.870957 1.468571 0.000000 3.359409 4.220149 4.327316 3.614899 5.390098 5.302091 3.065737 1.468086 2.503400 0.000000 2.771865 3.455510 2.861218 1.228786 4.208272 4.873922 3.093565 1.354120 2.413191 2.490282 0.000000 5.706584 4.404843 4.910857 3.227000 4.585350 5.869674 3.469638 2.500856 1.530256 3.299252 3.171973 0.000000 3.607243 5.715307 5.676283 4.664658 6.908599 6.716204 4.572019 2.503900 3.217931 1.528544 3.570048 4.319614 0.000000 1.762980 3.364459 2.351266 2.368979 4.444764 4.429202 3.297302 2.451338 3.800605 2.895638 1.514311 4.541037 3.852770 0.000000 2.696880 2.691122 1.392639 3.062177 3.808050 3.450873 3.142291 3.522022 4.809232 3.817591 2.519724 5.233290 4.931456 1.336192 0.000000 3.180234 3.622841 2.395110 4.477945 4.752716 3.777459 4.248694 4.879828 6.236827 4.935526 3.944803 6.695736 5.868587 2.550419 1.491693 0.000000 6.334109 2.657078 3.057477 3.391274 1.453137 3.875351 3.327960 4.636024 4.768330 5.514472 3.960731 3.988528 6.971646 4.595304 4.275444 5.440226 0.000000 6.686926 2.658815 3.109127 6.002122 2.932638 1.444666 3.912544 6.543019 7.454869 6.598851 5.823875 7.026509 7.999037 5.255159 4.069260 4.051001 4.303251 0.000000 4.995197 5.655203 5.806230 3.740524 6.261627 7.052660 4.546637 2.073452 1.091901 2.577578 3.270581 2.170194 2.808168 4.500655 5.591275 6.948075 5.798827 8.293910 0.000000 4.725799 5.345594 5.176377 2.474230 5.664438 6.893663 4.634911 2.080857 1.090752 3.360012 2.563494 2.164143 3.912194 4.018281 5.076773 6.506365 4.904847 7.932135 1.762924 0.000000 4.399038 4.144565 4.651566 4.138796 5.235905 5.166293 2.767608 2.077061 2.639811 1.093558 3.157147 2.958285 2.174789 3.705605 4.419019 5.557536 5.417522 6.551789 2.629390 3.677736 0.000000 2.901842 3.714571 3.727154 3.768472 5.086072 4.590436 2.734491 2.084614 3.382914 1.087734 2.568043 4.035701 2.170371 2.393775 3.081832 4.024234 5.452704 5.848298 3.626343 4.153974 1.734147 0.000000 5.724335 3.856184 4.304372 2.721885 3.755345 5.381811 3.258748 2.804960 2.157755 3.811595 2.990943 1.089242 5.009194 4.338091 4.843588 6.316879 2.971160 6.395084 3.064266 2.462035 3.589884 4.335173 0.000000 5.871807 4.085052 4.887462 3.848524 4.438689 5.388175 2.923531 2.737852 2.180430 3.056441 3.532951 1.091777 4.173767 4.679547 5.241165 6.626867 4.162338 6.651457 2.569598 3.076908 2.392509 3.710719 1.765745 0.000000 6.655779 5.402518 5.946722 4.063138 5.407539 6.846587 4.484643 3.434089 2.164597 4.197611 4.149590 1.093743 5.007421 5.573839 6.302242 7.773400 4.660905 7.979360 2.472201 2.532970 3.792124 5.030333 1.773335 1.776629 0.000000 2.914707 6.066538 5.729943 4.624267 7.274868 7.067204 5.114976 2.784286 3.656268 2.171308 3.551669 4.950421 1.090985 3.613578 4.782824 5.599294 7.301144 8.245865 3.367061 4.102983 3.081082 2.531018 5.517921 4.969789 5.663997 0.000000 4.441148 6.360344 6.399078 4.957691 7.401089 7.475002 5.147560 2.797447 2.987299 2.184824 4.025903 4.120383 1.093066 4.621288 5.768294 6.818803 7.295176 8.783072 2.247382 3.630346 2.543641 3.085954 4.962614 4.077253 4.593605 1.770490 0.000000 4.190116 6.114540 6.208696 5.607864 7.422319 6.907193 4.912286 3.434646 4.166369 2.158508 4.456066 5.085765 1.093642 4.522910 5.442451 6.205202 7.654903 8.225210 3.697869 4.948950 2.498991 2.493457 5.806639 4.741501 5.761573 1.772519 1.764210 0.000000 3.925605 4.011730 2.623359 4.781456 4.838901 4.097261 4.910776 5.609670 6.878674 5.857655 4.510331 7.269081 6.832864 3.242356 2.120643 1.094371 5.467590 4.006553 7.679097 7.027925 6.469119 5.011038 6.752417 7.286664 8.320610 6.526584 7.737870 7.238908 0.000000 2.698807 4.557053 3.342420 4.897268 5.757401 4.749361 4.961693 5.084580 6.503070 5.030459 4.247496 7.173229 5.700620 2.739895 2.153223 1.087306 6.359101 5.085496 7.103405 6.740508 5.789246 4.117692 6.909363 7.134305 8.239809 5.264711 6.688116 5.989682 1.776585 0.000000 3.927825 3.467988 2.677630 5.174705 4.716872 3.192597 4.098279 5.318483 6.676520 5.142018 4.552192 6.985852 6.128527 3.240762 2.125322 1.094877 5.656719 3.465769 7.344265 7.091383 5.603703 4.135081 6.641547 6.749400 8.077207 5.998566 7.121450 6.304158 1.767241 1.776677 0.000000 6.760813 3.114103 3.824190 3.672626 2.080437 4.373414 3.346876 4.553940 4.401621 5.402910 4.178708 3.339657 6.833942 5.059320 4.939246 6.205950 1.090479 5.005762 5.359180 4.617743 5.134587 5.516841 2.354607 3.481190 3.863242 7.293798 7.023890 7.507383 6.363690 7.076612 6.376049 0.000000 7.169892 3.490626 3.745964 4.172255 2.040350 4.459957 4.346771 5.655838 5.735737 6.584554 4.888620 4.933937 8.029837 5.451068 5.018375 6.045110 1.088327 4.567554 6.780256 5.756759 6.505702 6.497624 3.875633 5.165545 5.491727 8.316837 8.344576 8.729345 5.891169 7.002613 6.273506 1.785423 0.000000 5.495018 2.787300 2.652028 2.392846 2.106298 4.191872 3.370004 3.979819 4.195346 5.028963 3.123650 3.735745 6.407610 3.815009 3.661487 4.920795 1.091341 4.670523 5.273997 4.182933 5.131051 4.992824 2.728581 4.105684 4.481484 6.609292 6.737784 7.182427 4.951424 5.744289 5.329111 1.791432 1.791161 0.000000 7.409488 2.965214 3.564351 6.201825 2.631962 2.087558 4.267672 6.938885 7.679324 7.142394 6.207025 7.074220 8.606795 5.855171 4.737797 4.905584 3.926376 1.090938 8.570809 8.105249 7.017439 6.508662 6.340380 6.744183 7.942761 8.903270 9.304930 8.901541 4.754060 5.975166 4.452584 4.613322 3.981715 4.490517 0.000000 7.309969 3.528064 4.035818 6.979015 3.933762 2.033476 4.594744 7.329433 8.295035 7.209384 6.693093 7.873894 8.548818 6.013158 4.811634 4.555846 5.341633 1.088222 9.069285 8.841777 7.120120 6.387304 7.317128 7.399104 8.830369 8.814096 9.381757 8.650425 4.554918 5.501730 3.767259 5.976610 5.600790 5.738512 1.788794 0.000000 6.195924 2.913008 2.741776 5.715268 3.239861 2.093205 4.261891 6.482895 7.487441 6.644809 5.590046 7.238838 7.988250 4.854463 3.568830 3.340850 4.426236 1.092585 8.366263 7.853093 6.774607 5.849352 6.567271 6.995591 8.228149 8.091511 8.811716 8.282256 3.082615 4.382383 2.904944 5.285686 4.642539 4.573373 1.788371 1.786995 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1301,2.4813,-.5586;1.8412,-.4095,.5131;1.425,.6725,-.6371;-.9565,-.6882,-1.935;2.665,-1.4407,-.3767;2.9932,.291,1.3655;.7151,-.8875,1.3315;-2.1196,-.727,.0218;-2.6,-2.0839,-.2692;-2.2817,-.2446,1.3989;-1.3055,-.1442,-.8899;-1.563,-3.1651,.0426;-3.7124,.1821,1.7265;-.8484,1.2718,-.6088;.4321,1.641,-.5125;.998,3.0099,-.3363;2.0248,-2.221,-1.422;4.2041,.7858,.7523;-3.5062,-2.2396,.3197;-2.878,-2.1218,-1.3233;-1.9482,-1.0431,2.0676;-1.5844,.5746,1.5597;-.7118,-3.0641,-.6295;-1.1973,-3.083,1.0681;-2.0022,-4.1571,-.0959;-4.0326,.9986,1.0777;-4.4189,-.6442,1.613;-3.7669,.5227,2.7643;1.6752,3.2294,-1.1675;.2249,3.7734,-.2975;1.5837,3.0481,.588;1.6151,-3.1313,-.983;2.8109,-2.4702,-2.1322;1.2361,-1.6462,-1.9104;4.7784,-.0432,.3362;4.7647,1.2727,1.5479;3.9661,1.5066,-.0335; 0.4663553 0.2908814 0.2254412 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= 526 RedAO= T EigKep= 2.36D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33332092764 -1625.33332092760 0.000000000048 -1625.33332093 2 1.620480632881e+03 -7.589424620482e+03 2.465218000620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7966 258.48 0.0119 0.000 77 80 0.27617 78 80 0.45861 78 81 -0.19436 79 80 0.38411 -1625.15704902 2 Singlet-A 5.1567 240.43 0.0727 0.000 77 80 0.15822 77 81 -0.11275 78 80 -0.43332 78 81 0.10806 79 80 0.48427 79 81 0.13818 3 Singlet-A 5.3302 232.61 0.0070 0.000 77 80 0.54717 78 81 0.34922 79 80 -0.25215 4 Singlet-A 5.5808 222.16 0.0514 0.000 77 81 0.10387 78 80 0.14663 79 81 0.66725 5 Singlet-A 5.9094 209.81 0.0280 0.000 77 80 -0.12610 78 80 0.11257 78 81 0.21735 78 82 0.43577 79 80 0.10668 79 82 0.39128 79 83 0.15825 6 Singlet-A 5.9284 209.14 0.0798 0.000 77 80 -0.19485 77 81 0.15367 78 80 0.16266 78 81 0.48720 78 82 -0.29479 79 80 0.15825 79 82 -0.14147 7 Singlet-A 5.9854 207.14 0.0177 0.000 78 82 -0.39865 78 83 -0.13829 79 82 0.46580 79 83 0.27402 8 Singlet-A 6.1701 200.94 0.0159 0.000 77 81 0.10282 79 82 -0.28082 79 83 0.54635 79 85 -0.24582 9 Singlet-A 6.2493 198.40 0.0396 0.000 77 80 0.13735 77 81 0.48412 78 83 0.21563 78 84 0.13605 78 85 -0.12041 79 84 0.20027 79 87 0.11111 10 Singlet-A 6.3255 196.01 0.0036 0.000 77 81 -0.11499 78 82 -0.11650 78 83 0.60074 79 83 0.17934 79 84 -0.18154 79 85 0.15916 PT10977.400S Sun Sep 8 18:26:53 2024 -101.56394 -77.20784 -19.17625 -19.17019 -19.16758 -19.09659 -19.09204 -14.34371 -10.28190 -10.26584 -10.24361 -10.24250 -10.23278 -10.20369 -10.20270 -10.18942 -10.16231 -10.15599 -9.47852 -7.24324 -7.23321 -7.23299 -6.68806 -4.85078 -4.85017 -4.84831 -1.12230 -1.06775 -1.05284 -1.04425 -0.98582 -0.94067 -0.88590 -0.79498 -0.77053 -0.75285 -0.74274 -0.72048 -0.71749 -0.65663 -0.64244 -0.63332 -0.57784 -0.55984 -0.53812 -0.52811 -0.50192 -0.49561 -0.48566 -0.48500 -0.47737 -0.46740 -0.45933 -0.45812 -0.44733 -0.43959 -0.43326 -0.42898 -0.41827 -0.41332 -0.40826 -0.39501 -0.38220 -0.37983 -0.37424 -0.36928 -0.36819 -0.36374 -0.35572 -0.35112 -0.34853 -0.34598 -0.33184 -0.32886 -0.31526 -0.30700 -0.27274 -0.24928 -0.24584 -0.03216 -0.00885 -0.00689 0.00399 0.00937 0.01199 0.02001 0.02392 0.03027 0.03483 0.04125 0.04265 0.04735 0.05104 0.05246 0.05966 0.06413 0.06931 0.07232 0.07721 0.07998 0.08117 0.08703 0.08777 0.09257 0.09716 0.09826 0.10178 0.10796 0.11031 0.11154 0.11698 0.11802 0.12056 0.12512 0.12774 0.13370 0.13497 0.13810 0.14382 0.14865 0.15022 0.15430 0.15956 0.16135 0.16941 0.17068 0.17188 0.17796 0.18095 0.18426 0.18825 0.19068 0.19499 0.19853 0.20131 0.20160 0.20671 0.20879 0.21427 0.21874 0.22086 0.22196 0.22491 0.23164 0.23225 0.24245 0.24325 0.24561 0.24940 0.25058 0.25484 0.26013 0.26723 0.27281 0.27771 0.28136 0.28385 0.28699 0.29253 0.29363 0.30379 0.30533 0.31017 0.31857 0.32044 0.32470 0.33353 0.33535 0.33977 0.34333 0.34891 0.35404 0.36155 0.36212 0.36793 0.37151 0.38384 0.39205 0.39361 0.39847 0.40249 0.40584 0.40940 0.41856 0.42599 0.43460 0.43578 0.44172 0.44989 0.45175 0.45691 0.47140 0.47447 0.47655 0.48221 0.48738 0.49818 0.50039 0.51183 0.52119 0.53198 0.53569 0.53949 0.54368 0.54855 0.55913 0.56442 0.57139 0.57646 0.58789 0.59409 0.60018 0.60725 0.61141 0.61592 0.62824 0.63264 0.64472 0.64677 0.65408 0.65926 0.66801 0.67465 0.67976 0.68357 0.68921 0.69682 0.70657 0.71383 0.71758 0.71798 0.72250 0.73854 0.74123 0.75281 0.76328 0.76644 0.77232 0.77921 0.78367 0.78680 0.79787 0.81177 0.82342 0.83972 0.85995 0.86892 0.87633 0.88846 0.90058 0.91188 0.91714 0.94184 0.94366 0.95247 0.96246 0.97025 0.97431 0.99459 1.00279 1.01836 1.02508 1.03310 1.03515 1.04638 1.06815 1.07464 1.08833 1.09971 1.11669 1.11885 1.12667 1.14134 1.18705 1.19118 1.19849 1.20950 1.22077 1.22672 1.22886 1.23283 1.24292 1.25647 1.26635 1.27417 1.28056 1.30211 1.31228 1.32120 1.33683 1.35332 1.36036 1.37345 1.38669 1.39048 1.40615 1.42596 1.43828 1.44507 1.45405 1.47157 1.47695 1.48297 1.48632 1.50931 1.51803 1.52769 1.53235 1.54157 1.54474 1.54714 1.54866 1.56361 1.56827 1.57565 1.57950 1.58200 1.59738 1.60307 1.61284 1.61590 1.62517 1.63993 1.64295 1.64506 1.65701 1.66337 1.67571 1.69208 1.69380 1.70535 1.71728 1.71967 1.72311 1.73314 1.73542 1.75791 1.77401 1.78381 1.79293 1.79960 1.80877 1.81639 1.83544 1.84164 1.85465 1.86233 1.87203 1.89763 1.90819 1.91752 1.92064 1.93416 1.94917 1.95395 1.97538 1.98551 2.00109 2.01991 2.03085 2.04748 2.07808 2.09350 2.10933 2.13493 2.15320 2.16174 2.16773 2.18170 2.18751 2.19937 2.20405 2.22802 2.24234 2.26439 2.26914 2.30549 2.32527 2.35510 2.37417 2.37692 2.41249 2.42445 2.42948 2.43769 2.44599 2.44974 2.46745 2.48011 2.49468 2.49877 2.51244 2.51630 2.52109 2.52493 2.53094 2.53674 2.54584 2.56102 2.57368 2.58078 2.58526 2.60195 2.61317 2.62379 2.62853 2.64544 2.65278 2.66705 2.67470 2.68392 2.69745 2.70225 2.70985 2.72359 2.73518 2.77025 2.77246 2.78292 2.79793 2.80510 2.81599 2.82482 2.85186 2.86570 2.87614 2.88750 2.91085 2.92360 2.92550 2.93627 2.93975 2.94565 2.95484 2.96868 2.98400 2.99664 3.00287 3.01600 3.03722 3.04967 3.06964 3.09426 3.10067 3.10884 3.12813 3.15998 3.18603 3.21924 3.23965 3.25486 3.30614 3.33456 3.38347 3.39764 3.43317 3.44521 3.51820 3.56498 3.62707 3.64820 3.72601 3.77148 3.77679 3.79276 3.79429 3.80382 3.80585 3.81184 3.81843 3.82484 3.83356 3.85753 3.87252 3.88729 3.98664 4.01478 4.04320 4.06624 4.19153 4.24456 4.25913 4.28954 4.88463 4.97572 5.00837 5.01729 5.03556 5.06780 5.10943 5.14895 5.17528 5.22759 5.27175 5.28590 5.34575 5.46639 5.49184 5.62369 5.83533 7.35776 9.81865 13.98581 14.00874 14.15463 23.58414 23.86504 23.89231 23.89708 23.91089 23.92767 23.95448 23.99724 24.01358 24.18256 25.94389 26.28323 26.73356 35.57282 49.89761 49.90828 49.92644 49.98077 50.05585 163.46463 215.81943 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 Cl P O O O O O N 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 0.409180 0.393397 -0.193919 -0.206174 -0.216752 -0.111192 -0.137708 0.271302 -0.214221 -0.177156 -1.271804 -0.387107 -0.599551 1.428293 -0.786756 -0.667939 -0.315284 -0.365856 0.136788 0.170465 0.169588 0.209172 0.145066 0.146872 0.137220 0.157457 0.130902 0.146106 0.174008 0.175871 0.171027 0.171136 0.161383 0.226440 0.180093 0.171135 0.168520 -0.00000 2.0707 0.8600 0.5379 2.3058 -107.4347 -113.9144 -132.0400 7.4199 -7.4642 3.6165 10.3617 3.8820 -14.2436 7.4199 -7.4642 3.6165 69.9548 -2.3158 6.6626 17.5895 3.4524 6.7437 10.3620 1.1808 -9.6931 10.6893 -3556.2131 -2178.9992 -917.4750 72.9112 48.2131 -5.6448 18.7372 -24.7940 8.8460 -965.5706 -777.2883 -515.6062 29.0924 -12.5325 -16.0453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Phosphamidon_E CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3333209 RMSD=7.131e-09 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.4314992393 -2.14375848 0.616628557 0 1.7951376216 0.2800778051 -0.6231522333 0 1.3182678514 -0.7848803032 0.5193651899 0 -0.794150672 0.8065991392 2.0066767743 0 2.7922678927 1.169855889 0.241599891 0 2.798253453 -0.5234925468 -1.5678438353 0 0.6897037143 0.9213087302 -1.353205589 0 -2.0591367358 1.0587166911 0.1306021392 0 -2.3496633778 2.4523155943 0.4914016416 0 -2.3622066865 0.6506784795 -1.246688452 0 -1.2700505766 0.3480002778 0.9707613057 0 -1.2074509055 3.4100352367 0.1452711378 0 -3.8518503171 0.4135593372 -1.494041671 0 -1.0093797251 -1.1018061966 0.6196916321 0 0.2075338181 -1.6202457781 0.4306124965 0 0.5881082248 -3.0403714651 0.1785157003 0 2.3175436285 1.9832620808 1.3482222412 0 3.9733232694 -1.1841481318 -1.0484158606 0 -3.2634252503 2.7386044871 -0.0333136301 0 -2.556911829 2.4848611304 1.5617891093 0 -1.9734024575 1.4267868225 -1.9117878749 0 -1.7825421406 -0.2407661249 -1.4757775222 0 -0.336459136 3.1815389271 0.7581425363 0 -0.9170782764 3.3219426003 -0.9034902728 0 -1.5115058067 4.4423487136 0.3405988621 0 -4.2309684044 -0.3813107442 -0.8500696833 0 -4.4426163172 1.3148906352 -1.3113097865 0 -4.0104045558 0.1205251925 -2.5356958547 0 1.2816748007 -3.3710881946 0.9577720097 0 -0.2744762877 -3.7022286885 0.1672073011 0 1.1078461868 -3.1153997732 -0.7822127229 0 1.9979608883 2.9521591175 0.9631894993 0 3.1697545714 2.108567611 2.0134217503 0 1.4945958953 1.4910513753 1.8692886283 0 4.6697214458 -0.4470643378 -0.6460705866 0 4.4204803192 -1.705940955 -1.892222215 0 3.6957396903 -1.8990933228 -0.2702502051 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4315,-2.1438,.6166;1.7951,.2801,-.6232;1.3183,-.7849,.5194;-.7942,.8066,2.0067;2.7923,1.1699,.2416;2.7983,-.5235,-1.5678;.6897,.9213,-1.3532;-2.0591,1.0587,.1306;-2.3497,2.4523,.4914;-2.3622,.6507,-1.2467;-1.2701,.348,.9708;-1.2075,3.41,.1453;-3.8519,.4136,-1.494;-1.0094,-1.1018,.6197;.2075,-1.6202,.4306;.5881,-3.0404,.1785;2.3175,1.9833,1.3482;3.9733,-1.1841,-1.0484;-3.2634,2.7386,-.0333;-2.5569,2.4849,1.5618;-1.9734,1.4268,-1.9118;-1.7825,-.2408,-1.4758;-.3365,3.1815,.7581;-.9171,3.3219,-.9035;-1.5115,4.4423,.3406;-4.231,-.3813,-.8501;-4.4426,1.3149,-1.3113;-4.0104,.1205,-2.5357;1.2817,-3.3711,.9578;-.2745,-3.7022,.1672;1.1078,-3.1154,-.7822;1.998,2.9522,.9632;3.1698,2.1086,2.0134;1.4946,1.4911,1.8693;4.6697,-.4471,-.6461;4.4205,-1.7059,-1.8922;3.6957,-1.8991,-.2702; 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 Phosphamidon_E CONF10 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 0 2 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 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 997 A 889 A 889 1284 997 79 79 1878.4407918870 37 37 37 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 -0.0481258346 0.000000 5.027574 0.000000 3.989582 1.633061 0.000000 3.649350 3.727954 3.034339 0.000000 6.197453 1.591782 2.463904 4.013708 0.000000 5.894701 1.595120 2.571988 5.239438 2.478215 0.000000 4.797582 1.471781 2.610114 3.674751 2.650652 2.565054 0.000000 3.260479 4.003730 3.867408 2.276710 4.853947 5.383525 3.126770 0.000000 4.598508 4.810429 4.892232 2.724713 5.305333 6.292613 3.870957 1.468571 0.000000 3.359409 4.220149 4.327316 3.614899 5.390098 5.302091 3.065737 1.468086 2.503400 0.000000 2.771865 3.455510 2.861218 1.228786 4.208272 4.873922 3.093565 1.354120 2.413191 2.490282 0.000000 5.706584 4.404843 4.910857 3.227000 4.585350 5.869674 3.469638 2.500856 1.530256 3.299252 3.171973 0.000000 3.607243 5.715307 5.676283 4.664658 6.908599 6.716204 4.572019 2.503900 3.217931 1.528544 3.570048 4.319614 0.000000 1.762980 3.364459 2.351266 2.368979 4.444764 4.429202 3.297302 2.451338 3.800605 2.895638 1.514311 4.541037 3.852770 0.000000 2.696880 2.691122 1.392639 3.062177 3.808050 3.450873 3.142291 3.522022 4.809232 3.817591 2.519724 5.233290 4.931456 1.336192 0.000000 3.180234 3.622841 2.395110 4.477945 4.752716 3.777459 4.248694 4.879828 6.236827 4.935526 3.944803 6.695736 5.868587 2.550419 1.491693 0.000000 6.334109 2.657078 3.057477 3.391274 1.453137 3.875351 3.327960 4.636024 4.768330 5.514472 3.960731 3.988528 6.971646 4.595304 4.275444 5.440226 0.000000 6.686926 2.658815 3.109127 6.002122 2.932638 1.444666 3.912544 6.543019 7.454869 6.598851 5.823875 7.026509 7.999037 5.255159 4.069260 4.051001 4.303251 0.000000 4.995197 5.655203 5.806230 3.740524 6.261627 7.052660 4.546637 2.073452 1.091901 2.577578 3.270581 2.170194 2.808168 4.500655 5.591275 6.948075 5.798827 8.293910 0.000000 4.725799 5.345594 5.176377 2.474230 5.664438 6.893663 4.634911 2.080857 1.090752 3.360012 2.563494 2.164143 3.912194 4.018281 5.076773 6.506365 4.904847 7.932135 1.762924 0.000000 4.399038 4.144565 4.651566 4.138796 5.235905 5.166293 2.767608 2.077061 2.639811 1.093558 3.157147 2.958285 2.174789 3.705605 4.419019 5.557536 5.417522 6.551789 2.629390 3.677736 0.000000 2.901842 3.714571 3.727154 3.768472 5.086072 4.590436 2.734491 2.084614 3.382914 1.087734 2.568043 4.035701 2.170371 2.393775 3.081832 4.024234 5.452704 5.848298 3.626343 4.153974 1.734147 0.000000 5.724335 3.856184 4.304372 2.721885 3.755345 5.381811 3.258748 2.804960 2.157755 3.811595 2.990943 1.089242 5.009194 4.338091 4.843588 6.316879 2.971160 6.395084 3.064266 2.462035 3.589884 4.335173 0.000000 5.871807 4.085052 4.887462 3.848524 4.438689 5.388175 2.923531 2.737852 2.180430 3.056441 3.532951 1.091777 4.173767 4.679547 5.241165 6.626867 4.162338 6.651457 2.569598 3.076908 2.392509 3.710719 1.765745 0.000000 6.655779 5.402518 5.946722 4.063138 5.407539 6.846587 4.484643 3.434089 2.164597 4.197611 4.149590 1.093743 5.007421 5.573839 6.302242 7.773400 4.660905 7.979360 2.472201 2.532970 3.792124 5.030333 1.773335 1.776629 0.000000 2.914707 6.066538 5.729943 4.624267 7.274868 7.067204 5.114976 2.784286 3.656268 2.171308 3.551669 4.950421 1.090985 3.613578 4.782824 5.599294 7.301144 8.245865 3.367061 4.102983 3.081082 2.531018 5.517921 4.969789 5.663997 0.000000 4.441148 6.360344 6.399078 4.957691 7.401089 7.475002 5.147560 2.797447 2.987299 2.184824 4.025903 4.120383 1.093066 4.621288 5.768294 6.818803 7.295176 8.783072 2.247382 3.630346 2.543641 3.085954 4.962614 4.077253 4.593605 1.770490 0.000000 4.190116 6.114540 6.208696 5.607864 7.422319 6.907193 4.912286 3.434646 4.166369 2.158508 4.456066 5.085765 1.093642 4.522910 5.442451 6.205202 7.654903 8.225210 3.697869 4.948950 2.498991 2.493457 5.806639 4.741501 5.761573 1.772519 1.764210 0.000000 3.925605 4.011730 2.623359 4.781456 4.838901 4.097261 4.910776 5.609670 6.878674 5.857655 4.510331 7.269081 6.832864 3.242356 2.120643 1.094371 5.467590 4.006553 7.679097 7.027925 6.469119 5.011038 6.752417 7.286664 8.320610 6.526584 7.737870 7.238908 0.000000 2.698807 4.557053 3.342420 4.897268 5.757401 4.749361 4.961693 5.084580 6.503070 5.030459 4.247496 7.173229 5.700620 2.739895 2.153223 1.087306 6.359101 5.085496 7.103405 6.740508 5.789246 4.117692 6.909363 7.134305 8.239809 5.264711 6.688116 5.989682 1.776585 0.000000 3.927825 3.467988 2.677630 5.174705 4.716872 3.192597 4.098279 5.318483 6.676520 5.142018 4.552192 6.985852 6.128527 3.240762 2.125322 1.094877 5.656719 3.465769 7.344265 7.091383 5.603703 4.135081 6.641547 6.749400 8.077207 5.998566 7.121450 6.304158 1.767241 1.776677 0.000000 6.760813 3.114103 3.824190 3.672626 2.080437 4.373414 3.346876 4.553940 4.401621 5.402910 4.178708 3.339657 6.833942 5.059320 4.939246 6.205950 1.090479 5.005762 5.359180 4.617743 5.134587 5.516841 2.354607 3.481190 3.863242 7.293798 7.023890 7.507383 6.363690 7.076612 6.376049 0.000000 7.169892 3.490626 3.745964 4.172255 2.040350 4.459957 4.346771 5.655838 5.735737 6.584554 4.888620 4.933937 8.029837 5.451068 5.018375 6.045110 1.088327 4.567554 6.780256 5.756759 6.505702 6.497624 3.875633 5.165545 5.491727 8.316837 8.344576 8.729345 5.891169 7.002613 6.273506 1.785423 0.000000 5.495018 2.787300 2.652028 2.392846 2.106298 4.191872 3.370004 3.979819 4.195346 5.028963 3.123650 3.735745 6.407610 3.815009 3.661487 4.920795 1.091341 4.670523 5.273997 4.182933 5.131051 4.992824 2.728581 4.105684 4.481484 6.609292 6.737784 7.182427 4.951424 5.744289 5.329111 1.791432 1.791161 0.000000 7.409488 2.965214 3.564351 6.201825 2.631962 2.087558 4.267672 6.938885 7.679324 7.142394 6.207025 7.074220 8.606795 5.855171 4.737797 4.905584 3.926376 1.090938 8.570809 8.105249 7.017439 6.508662 6.340380 6.744183 7.942761 8.903270 9.304930 8.901541 4.754060 5.975166 4.452584 4.613322 3.981715 4.490517 0.000000 7.309969 3.528064 4.035818 6.979015 3.933762 2.033476 4.594744 7.329433 8.295035 7.209384 6.693093 7.873894 8.548818 6.013158 4.811634 4.555846 5.341633 1.088222 9.069285 8.841777 7.120120 6.387304 7.317128 7.399104 8.830369 8.814096 9.381757 8.650425 4.554918 5.501730 3.767259 5.976610 5.600790 5.738512 1.788794 0.000000 6.195924 2.913008 2.741776 5.715268 3.239861 2.093205 4.261891 6.482895 7.487441 6.644809 5.590046 7.238838 7.988250 4.854463 3.568830 3.340850 4.426236 1.092585 8.366263 7.853093 6.774607 5.849352 6.567271 6.995591 8.228149 8.091511 8.811716 8.282256 3.082615 4.382383 2.904944 5.285686 4.642539 4.573373 1.788371 1.786995 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1301,2.4813,-.5586;1.8412,-.4095,.5131;1.425,.6725,-.6371;-.9565,-.6882,-1.935;2.665,-1.4407,-.3767;2.9932,.291,1.3655;.7151,-.8875,1.3315;-2.1196,-.727,.0218;-2.6,-2.0839,-.2692;-2.2817,-.2446,1.3989;-1.3055,-.1442,-.8899;-1.563,-3.1651,.0426;-3.7124,.1821,1.7265;-.8484,1.2718,-.6088;.4321,1.641,-.5125;.998,3.0099,-.3363;2.0248,-2.221,-1.422;4.2041,.7858,.7523;-3.5062,-2.2396,.3197;-2.878,-2.1218,-1.3233;-1.9482,-1.0431,2.0676;-1.5844,.5746,1.5597;-.7118,-3.0641,-.6295;-1.1973,-3.083,1.0681;-2.0022,-4.1571,-.0959;-4.0326,.9986,1.0777;-4.4189,-.6442,1.613;-3.7669,.5227,2.7643;1.6752,3.2294,-1.1675;.2249,3.7734,-.2975;1.5837,3.0481,.588;1.6151,-3.1313,-.983;2.8109,-2.4702,-2.1322;1.2361,-1.6462,-1.9104;4.7784,-.0432,.3362;4.7647,1.2727,1.5479;3.9661,1.5066,-.0335; 0.4663553 0.2908814 0.2254412 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= 889 RedAO= T EigKep= 1.25D-06 NBF= 889 NBsUse= 889 1.00D-06 EigRej= -1.00D+00 NBFU= 889 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= 986 986 986 986 986 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33826066819 -1625.43454712921 -0.096286461016 -1625.43344250581 0.001104623400 -1625.43648346360 -0.003040957791 -1625.43656107934 -0.000077615740 -1625.43657424119 -0.000013161852 -1625.43657595681 -0.000001715624 -1625.43657611162 -0.000000154807 -1625.43657615678 -0.000000045158 -1625.43657615888 -0.000000002105 -1625.43657615917 -0.000000000286 -1625.43657615941 -0.000000000244 -1625.43657616 12 1.620149721014e+03 -7.589876440352e+03 2.465897477126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322615500 LenY= 11321620494 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. PT10202.300S Sun Sep 8 18:48:20 2024 -101.56119 -77.18869 -19.17459 -19.16924 -19.16618 -19.09253 -19.09023 -14.34193 -10.27832 -10.26290 -10.24148 -10.23927 -10.23004 -10.20161 -10.20042 -10.18710 -10.16062 -10.15405 -9.47583 -7.23983 -7.23093 -7.23067 -6.66464 -4.82806 -4.82741 -4.82473 -1.11405 -1.06221 -1.04759 -1.03978 -0.97638 -0.93770 -0.88172 -0.79125 -0.76888 -0.75085 -0.73845 -0.71796 -0.71452 -0.65366 -0.64096 -0.62884 -0.57505 -0.55585 -0.53384 -0.52627 -0.49919 -0.49387 -0.48430 -0.48312 -0.47594 -0.46601 -0.45745 -0.45678 -0.44565 -0.43800 -0.43129 -0.42712 -0.41614 -0.41131 -0.40604 -0.39389 -0.38085 -0.37843 -0.37312 -0.36817 -0.36628 -0.36237 -0.35453 -0.35043 -0.34756 -0.34486 -0.33119 -0.32721 -0.31381 -0.30600 -0.27125 -0.24789 -0.24491 -0.03113 -0.00860 -0.00753 0.00360 0.00866 0.01226 0.01928 0.02296 0.02959 0.03322 0.04053 0.04174 0.04596 0.05012 0.05084 0.05784 0.06245 0.06781 0.07095 0.07539 0.07760 0.07919 0.08456 0.08513 0.09131 0.09542 0.09615 0.09946 0.10610 0.10873 0.10958 0.11319 0.11507 0.11933 0.12260 0.12605 0.13094 0.13199 0.13481 0.14130 0.14518 0.14560 0.15135 0.15581 0.15825 0.16477 0.16532 0.16815 0.17248 0.17481 0.18000 0.18397 0.18512 0.18869 0.19233 0.19647 0.19721 0.20177 0.20208 0.20877 0.21287 0.21333 0.21479 0.21874 0.22309 0.22487 0.23226 0.23285 0.23574 0.23939 0.24329 0.24494 0.24557 0.25637 0.26011 0.26391 0.26718 0.27094 0.27421 0.27871 0.27944 0.28339 0.28975 0.29086 0.29533 0.29780 0.30627 0.30928 0.30995 0.31379 0.31543 0.31938 0.32296 0.32610 0.32941 0.33464 0.33725 0.33838 0.34013 0.34367 0.35362 0.35480 0.35745 0.35954 0.36598 0.37005 0.37909 0.38094 0.38173 0.38603 0.39005 0.39729 0.40206 0.40943 0.41343 0.41822 0.42119 0.42733 0.42980 0.43434 0.44047 0.44495 0.44808 0.45083 0.45473 0.46119 0.46781 0.47287 0.47770 0.48137 0.48749 0.48854 0.49421 0.49585 0.50250 0.50534 0.51142 0.51735 0.51892 0.52889 0.53009 0.53507 0.54166 0.54634 0.54762 0.55230 0.56132 0.56399 0.57193 0.57522 0.57949 0.58675 0.59082 0.59609 0.59849 0.60910 0.61348 0.61718 0.62134 0.62285 0.63134 0.63542 0.63960 0.64112 0.64460 0.65010 0.65425 0.65827 0.65980 0.66498 0.67106 0.67923 0.68299 0.69035 0.69366 0.69939 0.70378 0.70714 0.71331 0.71538 0.72160 0.72583 0.73064 0.74148 0.74220 0.74777 0.75453 0.75732 0.76677 0.77030 0.77610 0.77900 0.78862 0.79598 0.79954 0.80199 0.80437 0.81855 0.82136 0.83006 0.83220 0.84148 0.85446 0.86156 0.86744 0.86965 0.88325 0.88805 0.89083 0.90149 0.90439 0.91061 0.92091 0.92541 0.93142 0.93321 0.94160 0.94361 0.94970 0.95595 0.96022 0.96741 0.97490 0.97580 0.98374 0.99130 0.99475 1.00189 1.00812 1.01838 1.01932 1.02779 1.03392 1.03935 1.04787 1.04970 1.06005 1.06722 1.07441 1.07879 1.08434 1.08551 1.09027 1.10038 1.10194 1.10729 1.11412 1.12172 1.12413 1.12821 1.13280 1.13791 1.14391 1.14868 1.15480 1.15836 1.16110 1.16901 1.17204 1.17603 1.18410 1.18785 1.19785 1.19953 1.20501 1.20846 1.21052 1.21845 1.22057 1.22619 1.24012 1.24359 1.24590 1.25108 1.25398 1.26306 1.26582 1.27037 1.27346 1.27503 1.28692 1.29223 1.29599 1.29861 1.30387 1.31084 1.31810 1.32187 1.32815 1.33336 1.33567 1.34040 1.34728 1.35189 1.35869 1.36313 1.37113 1.37480 1.37920 1.38741 1.39194 1.39381 1.40532 1.40848 1.41141 1.42182 1.42753 1.43087 1.44003 1.44240 1.45081 1.45534 1.45619 1.46710 1.47430 1.48161 1.48679 1.49404 1.50154 1.50604 1.51388 1.52654 1.52811 1.53926 1.54341 1.54719 1.55275 1.56268 1.57871 1.58436 1.58612 1.61103 1.61600 1.62044 1.63197 1.63659 1.65247 1.66881 1.67979 1.68336 1.69471 1.70508 1.72609 1.74122 1.75364 1.76294 1.77439 1.78367 1.79127 1.81128 1.82140 1.82367 1.83135 1.84679 1.84811 1.86217 1.87440 1.88231 1.89544 1.90938 1.91761 1.92339 1.92824 1.93943 1.94410 1.95698 1.96307 1.97477 1.98360 1.99153 2.00241 2.00959 2.01708 2.02127 2.02683 2.04096 2.05565 2.05915 2.06406 2.07262 2.07575 2.09240 2.09408 2.10068 2.11721 2.12050 2.13342 2.14157 2.14589 2.15446 2.15919 2.17283 2.17500 2.18279 2.19285 2.20210 2.21273 2.21326 2.22883 2.24365 2.25787 2.26266 2.27095 2.27974 2.29243 2.29808 2.30840 2.32446 2.32827 2.33456 2.35046 2.39103 2.39730 2.40552 2.41052 2.42542 2.45114 2.47757 2.48701 2.50993 2.52495 2.54910 2.56200 2.59722 2.60129 2.64297 2.66903 2.67074 2.68767 2.70097 2.73379 2.75830 2.75994 2.77111 2.78410 2.79076 2.80013 2.80807 2.81575 2.82508 2.83788 2.85052 2.86461 2.87665 2.88526 2.90462 2.90968 2.92743 2.93327 2.93973 2.94728 2.95611 2.96432 2.97464 2.97935 2.98430 2.99677 3.00598 3.01016 3.01769 3.02891 3.03329 3.05197 3.05330 3.05949 3.07354 3.08311 3.09689 3.09930 3.11164 3.12096 3.13198 3.14342 3.15356 3.15953 3.17951 3.18506 3.19498 3.20538 3.21105 3.22295 3.22982 3.23546 3.26233 3.27755 3.28492 3.28980 3.29442 3.30597 3.30939 3.31712 3.32588 3.33520 3.34230 3.34984 3.35332 3.36246 3.37119 3.37887 3.39665 3.40622 3.42882 3.45041 3.45811 3.48831 3.49651 3.51217 3.51816 3.52584 3.53303 3.54200 3.55545 3.56621 3.57353 3.58367 3.59043 3.61080 3.61749 3.62974 3.63801 3.64129 3.65434 3.66991 3.67187 3.68010 3.69709 3.70631 3.72760 3.73332 3.73494 3.75063 3.75963 3.76971 3.77425 3.78386 3.79633 3.80198 3.81654 3.81997 3.83292 3.84006 3.84886 3.85299 3.87910 3.89652 3.90715 3.91718 3.93501 3.93868 3.95969 3.96420 3.98155 4.02355 4.04308 4.05596 4.07503 4.10162 4.11382 4.14847 4.16055 4.17392 4.17666 4.18528 4.19858 4.20822 4.21449 4.25014 4.25535 4.26439 4.26858 4.27739 4.29569 4.30209 4.30735 4.32425 4.33642 4.33969 4.34170 4.35675 4.36356 4.37583 4.37762 4.38228 4.39698 4.40010 4.41077 4.42478 4.43062 4.43919 4.44489 4.45241 4.45528 4.46999 4.47378 4.48976 4.49649 4.51139 4.53106 4.53361 4.54988 4.55292 4.56603 4.57001 4.59466 4.60566 4.62541 4.63505 4.66339 4.66943 4.69119 4.71283 4.71671 4.73133 4.75068 4.75631 4.78302 4.79731 4.80387 4.81372 4.84922 4.88591 4.95519 4.96660 4.98928 5.02059 5.03150 5.04216 5.08077 5.09175 5.09424 5.10110 5.11335 5.13900 5.15029 5.16492 5.18513 5.19743 5.20518 5.22025 5.23243 5.23874 5.25100 5.25874 5.27882 5.29285 5.29870 5.30752 5.33689 5.38063 5.39302 5.39438 5.41568 5.43817 5.46323 5.47713 5.49281 5.51854 5.53083 5.53460 5.56010 5.56454 5.57060 5.59197 5.61147 5.61649 5.64001 5.65357 5.70284 5.71371 5.73125 5.74041 5.75025 5.76319 5.77211 5.77969 5.79286 5.79507 5.79780 5.80922 5.81288 5.82753 5.84266 5.85084 5.86594 5.87399 5.87587 5.89812 5.92877 5.95259 5.97896 5.98441 6.00969 6.01581 6.12216 6.19620 6.29903 6.33148 6.34526 6.42393 6.48710 6.54959 6.68073 6.75746 6.95147 7.18268 7.22262 7.23603 7.25279 7.26149 7.26731 7.28590 7.29368 7.31845 7.32343 7.33255 7.35215 7.38661 7.40955 7.42373 7.43441 7.47191 7.49005 7.50170 7.54876 7.60640 7.66197 7.69593 7.71614 7.73341 7.81643 7.86634 7.91879 7.92581 7.92826 7.93180 7.94362 7.95619 7.96146 7.98415 8.01470 8.05091 8.07039 8.11561 8.14222 8.17491 8.23910 8.30654 8.32682 8.34230 8.36973 8.39866 8.42639 8.49216 8.55655 8.62031 10.11367 10.61601 10.67890 10.92084 11.27478 11.42352 14.21737 14.23411 14.29729 14.38372 14.39333 14.39744 14.42109 14.44142 14.45243 14.45737 14.47134 14.48244 14.48671 14.50297 14.53936 14.56589 14.60290 14.63460 14.66894 14.72559 14.80472 14.83297 14.86018 14.89862 14.91996 15.03001 15.15181 15.22959 24.21874 24.25528 24.27064 24.29844 24.33546 24.50274 24.50554 24.51566 25.20083 25.69500 26.32156 26.99468 28.52199 36.17218 50.14539 50.15984 50.19647 50.23546 50.49618 164.67113 216.14539 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 Cl P O O O O O N 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 -0.695804 0.844100 -0.655854 -0.704533 -0.511052 -0.432452 -0.384510 -0.094950 -0.110940 -0.053484 0.389528 -0.448568 -0.539853 0.852074 0.158285 -0.348254 -0.173482 -0.207268 0.142478 0.149056 0.146547 0.166649 0.194008 0.145646 0.138287 0.165767 0.141092 0.144125 0.168219 0.172086 0.171744 0.170070 0.147150 0.234886 0.176712 0.155897 0.186598 -0.00000 2.1863 0.8402 0.5714 2.4109 -106.8302 -113.9222 -130.9912 7.1185 -7.1115 3.4417 10.4176 3.3257 -13.7433 7.1185 -7.1115 3.4417 71.1573 -2.5773 7.1572 18.4240 2.2635 7.2241 11.7318 1.7192 -9.2135 10.5099 -3551.9415 -2182.4614 -913.0579 64.4411 51.8379 -7.7764 17.3414 -20.3054 7.8467 -965.3237 -772.9805 -515.1807 28.4564 -11.2641 -15.2886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-08T00:00:00.000 0 Single Point Phosphamidon_E CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.4365762 RMSD=6.353e-09 Dipole=0.7975777,-0.4242429,-0.2891389 Quadrupole=6.9708907,3.6707559,-10.6416466,-5.8177254,4.3156681,2.7636789 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.4314992393 -2.14375848 0.616628557 0 1.7951376216 0.2800778051 -0.6231522333 0 1.3182678514 -0.7848803032 0.5193651899 0 -0.794150672 0.8065991392 2.0066767743 0 2.7922678927 1.169855889 0.241599891 0 2.798253453 -0.5234925468 -1.5678438353 0 0.6897037143 0.9213087302 -1.353205589 0 -2.0591367358 1.0587166911 0.1306021392 0 -2.3496633778 2.4523155943 0.4914016416 0 -2.3622066865 0.6506784795 -1.246688452 0 -1.2700505766 0.3480002778 0.9707613057 0 -1.2074509055 3.4100352367 0.1452711378 0 -3.8518503171 0.4135593372 -1.494041671 0 -1.0093797251 -1.1018061966 0.6196916321 0 0.2075338181 -1.6202457781 0.4306124965 0 0.5881082248 -3.0403714651 0.1785157003 0 2.3175436285 1.9832620808 1.3482222412 0 3.9733232694 -1.1841481318 -1.0484158606 0 -3.2634252503 2.7386044871 -0.0333136301 0 -2.556911829 2.4848611304 1.5617891093 0 -1.9734024575 1.4267868225 -1.9117878749 0 -1.7825421406 -0.2407661249 -1.4757775222 0 -0.336459136 3.1815389271 0.7581425363 0 -0.9170782764 3.3219426003 -0.9034902728 0 -1.5115058067 4.4423487136 0.3405988621 0 -4.2309684044 -0.3813107442 -0.8500696833 0 -4.4426163172 1.3148906352 -1.3113097865 0 -4.0104045558 0.1205251925 -2.5356958547 0 1.2816748007 -3.3710881946 0.9577720097 0 -0.2744762877 -3.7022286885 0.1672073011 0 1.1078461868 -3.1153997732 -0.7822127229 0 1.9979608883 2.9521591175 0.9631894993 0 3.1697545714 2.108567611 2.0134217503 0 1.4945958953 1.4910513753 1.8692886283 0 4.6697214458 -0.4470643378 -0.6460705866 0 4.4204803192 -1.705940955 -1.892222215 0 3.6957396903 -1.8990933228 -0.2702502051