Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Monocrotophos CONF1 gas EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 59 59 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14NO5P)] C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 209.0523609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7291,.6249,.0651;-.8672,-.7399,-.1148;-1.8535,1.2312,-1.3928;-3.1664,-.0208,.2926;-1.2408,1.5797,1.0636;3.4525,-.9764,-.3984;3.4481,.9589,.7581;.4928,-.8878,-.25;1.3544,.0066,.2423;.7874,-2.1576,-.9677;2.8295,-.0868,.152;-2.2697,.4771,-2.5236;-3.4941,-.6283,1.5378;4.8781,1.085,.8434;.9558,.8657,.7665;.3093,-2.9935,-.4535;1.853,-2.3385,-1.0347;.3705,-2.1236,-1.9768;2.8859,1.6373,1.24;-3.2693,.0656,-2.3858;-1.5751,-.335,-2.7418;-2.2827,1.1621,-3.3672;-3.2824,.0382,2.3742;-2.9484,-1.5629,1.6747;-4.5594,-.8425,1.5155;5.272,.7116,1.7917;5.1665,2.1303,.7392;5.3397,.5185,.0403; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488699/Gau-3052030.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488699/" 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 Monocrotophos CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6242 1.5839 1.592 1.4653 1.3747 1.4215 1.4237 1.2175 1.3578 1.4381 1.0042 1.3359 1.488 1.4808 1.0825 1.0917 1.083 1.0923 1.0897 1.0906 1.0868 1.0902 1.0909 1.0868 1.0927 1.0893 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 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 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.1502 98.864 116.5021 102.4694 113.8248 117.8915 128.7751 123.516 120.3859 123.166 118.6461 117.9675 121.9942 109.5785 128.4132 125.2947 118.1823 116.5147 109.8489 111.5455 110.0869 109.3947 106.9632 108.8858 122.0975 125.6895 112.2118 111.6127 111.569 106.6574 109.1696 108.9729 108.7652 111.4341 111.107 106.9615 109.2921 109.063 108.9091 112.3373 109.9791 109.4515 108.394 108.0815 108.5044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 79.6332 -174.7845 -47.4255 49.4823 -53.4246 178.1588 75.2209 -176.9978 -51.1867 26.2613 -154.998 59.5956 -62.8437 178.514 51.6192 -70.5213 170.7344 -2.1852 178.1862 -176.6751 3.6963 -95.9656 143.212 24.0987 78.5594 -42.2629 -161.3763 179.2937 0.3817 0.808 -178.104 -54.7846 -176.2577 62.75 123.8523 2.3792 -118.6131 1.2058 -179.1816 -179.8659 -0.2533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 414 A 400 A 630 414 1118.1366861621 28 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= 400 RedAO= T EigKep= 3.00D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 27 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00139 0.00249 0.00508 0.00672 0.01021 0.01394 0.01861 0.01927 0.02021 0.02221 0.02662 0.02904 0.03390 0.05649 0.07388 0.07535 0.07718 0.07795 0.10278 0.10344 0.10711 0.10727 0.12896 0.13395 0.13490 0.15592 0.15780 0.15893 0.15923 0.15935 0.15993 0.15993 0.16000 0.16015 0.16063 0.16072 0.16088 0.16409 0.17114 0.18334 0.21068 0.21932 0.22050 0.22847 0.24107 0.24871 0.25076 0.26383 0.30461 0.33377 0.33936 0.34497 0.34541 0.34596 0.34715 0.34758 0.34820 0.34834 0.34931 0.35114 0.35186 0.35431 0.35723 0.36226 0.38427 0.39896 0.41664 0.45739 0.46365 0.47272 0.50930 0.51779 0.54182 0.57542 0.67794 0.88917 0.97247 -8.80857857e-10 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.09088 3.00530 3.01954 2.78096 2.63602 2.73149 2.73068 2.32096 2.58659 2.74659 1.90358 2.53289 2.81656 2.80558 2.04710 2.06810 2.05288 2.06845 2.06222 2.06373 2.05582 2.06318 2.06422 2.05600 2.06915 2.06076 2.06115 1.83886 1.73276 2.01943 1.78975 1.99024 2.05766 2.23312 2.13590 2.10286 2.11746 2.07964 2.07672 2.12658 1.90524 2.25132 2.18130 2.06186 2.03966 1.90435 1.93222 1.91219 1.92692 1.87217 1.91497 2.11288 2.19533 1.97490 1.92183 1.92460 1.84760 1.92332 1.92567 1.91958 1.92575 1.91896 1.85104 1.92562 1.92086 1.92035 1.94978 1.90310 1.91303 1.90571 1.88341 1.90843 1.34421 -3.09154 -0.87126 0.88305 -0.92233 3.11619 1.25293 3.14029 -0.94121 0.21052 -2.94151 1.07505 -1.05108 -3.12672 0.94233 -1.18554 3.02211 -0.05266 3.10104 -3.04608 0.10763 -1.27498 2.90025 0.81168 1.71868 -0.38928 -2.47785 -3.13406 0.03760 0.02023 -3.09129 -0.98058 -3.10461 1.06428 2.14960 0.02556 -2.08873 0.08588 -3.06851 -3.08545 0.04336 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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00007 -0.00008 -0.00008 0.00007 0.00007 0.00008 -0.00000 -0.00000 -0.00000 -0.00016 -0.00015 0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00027 -0.00027 -0.00027 -0.00025 -0.00026 -0.00026 0.00001 0.00001 0.00000 -0.00000 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 -0.00005 -0.00006 -0.00004 -0.00005 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00005 -0.00005 -0.00005 0.00001 0.00002 0.00002 -0.00005 -0.00005 0.00007 0.00008 0.00006 0.00005 0.00006 -0.00007 -0.00007 -0.00007 -0.00001 0.00001 -0.00002 -0.00000 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00010 -0.00010 -0.00009 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00015 -0.00013 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 -0.00005 -0.00003 0.00006 0.00008 -0.00021 -0.00022 -0.00022 -0.00032 -0.00033 -0.00033 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00004 -0.00006 -0.00005 -0.00007 3.09087 3.00530 3.01954 2.78096 2.63601 2.73148 2.73068 2.32096 2.58660 2.74660 1.90359 2.53289 2.81656 2.80558 2.04710 2.06810 2.05288 2.06846 2.06223 2.06373 2.05582 2.06318 2.06422 2.05600 2.06915 2.06076 2.06115 1.83886 1.73275 2.01942 1.78975 1.99024 2.05767 2.23312 2.13592 2.10288 2.11746 2.07963 2.07671 2.12657 1.90525 2.25131 2.18131 2.06186 2.03965 1.90435 1.93220 1.91219 1.92693 1.87217 1.91498 2.11289 2.19533 1.97490 1.92184 1.92460 1.84761 1.92332 1.92567 1.91958 1.92575 1.91896 1.85103 1.92562 1.92086 1.92035 1.94978 1.90311 1.91301 1.90572 1.88341 1.90844 1.34412 -3.09164 -0.87135 0.88307 -0.92230 3.11621 1.25291 3.14027 -0.94123 0.21038 -2.94164 1.07501 -1.05112 -3.12676 0.94237 -1.18550 3.02214 -0.05272 3.10101 -3.04602 0.10770 -1.27519 2.90003 0.81146 1.71836 -0.38961 -2.47818 -3.13406 0.03762 0.02021 -3.09130 -0.98057 -3.10461 1.06428 2.14963 0.02559 -2.08871 0.08583 -3.06857 -3.08550 0.04329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001150 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.794381e-10 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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6356 1.5903 1.5979 1.4716 1.3949 1.4454 1.445 1.2282 1.3688 1.4534 1.0073 1.3403 1.4905 1.4847 1.0833 1.0944 1.0863 1.0946 1.0913 1.0921 1.0879 1.0918 1.0923 1.088 1.0949 1.0905 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 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 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.359 99.2796 115.7046 102.5453 114.0321 117.8954 127.9482 122.3778 120.485 121.3216 119.1544 118.987 121.8438 109.162 128.991 124.9791 118.1362 116.8637 109.111 110.7078 109.5605 110.4044 107.2675 109.7199 121.0592 125.7832 113.1535 110.1129 110.2717 105.8599 110.1982 110.3326 109.9838 110.3373 109.9481 106.0566 110.33 110.0573 110.0278 111.7139 109.0396 109.6085 109.1893 107.9114 109.3452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 77.0176 -177.1322 -49.9192 50.5951 -52.8455 178.5445 71.7877 179.9254 -53.9276 12.0622 -168.5364 61.5956 -60.2227 -179.148 53.9915 -67.9262 173.1539 -3.0175 177.6766 -174.5275 6.1666 -73.051 166.1719 46.5057 98.4729 -22.3042 -141.9704 -179.5685 2.1546 1.1589 -177.118 -56.1829 -177.8813 60.9785 123.1629 1.4646 -119.6757 4.9203 -175.8125 -176.783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0244934528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7291,.6249,.0651;-.8673,-.7399,-.1148;-1.8535,1.2312,-1.3928;-3.1664,-.0208,.2926;-1.2408,1.5797,1.0636;3.4525,-.9764,-.3984;3.4481,.9589,.7581;.4928,-.8878,-.25;1.3544,.0066,.2423;.7874,-2.1576,-.9677;2.8295,-.0869,.152;-2.2697,.4771,-2.5236;-3.4941,-.6283,1.5378;4.8781,1.085,.8434;.9558,.8657,.7665;.3093,-2.9935,-.4535;1.853,-2.3385,-1.0347;.3705,-2.1236,-1.9768;2.8859,1.6373,1.24;-3.2693,.0656,-2.3858;-1.5751,-.335,-2.7418;-2.2827,1.1621,-3.3672;-3.2824,.0382,2.3742;-2.9484,-1.5629,1.6747;-4.5594,-.8425,1.5155;5.272,.7116,1.7917;5.1665,2.1303,.7392;5.3397,.5185,.0403; 0.000000 1.624168 0.000000 1.583866 2.547779 0.000000 1.591971 2.443180 2.476259 0.000000 1.465331 2.628521 2.555549 2.619941 0.000000 5.443181 4.335502 5.832265 6.723114 5.540631 0.000000 5.234066 4.719133 5.727711 6.702838 4.739708 2.254503 0.000000 2.706365 1.374723 3.361656 3.799431 3.289348 2.964748 3.627726 0.000000 3.149913 2.370773 3.803095 4.521169 3.144007 2.403873 2.357226 1.335900 0.000000 3.891235 2.339880 4.317217 4.667605 4.712487 2.970193 4.446352 1.488022 2.543433 0.000000 4.614669 3.763453 5.104271 5.997893 4.491783 1.217507 1.357805 2.502652 1.480785 3.116359 0.000000 2.648713 3.041444 1.421500 2.997170 3.891365 6.274754 6.610181 3.829263 4.583188 4.325266 5.786064 0.000000 2.618053 3.105461 3.838971 1.423707 3.190188 7.219781 7.163884 4.377104 5.058604 5.191121 6.496253 4.383627 0.000000 6.668833 6.103931 7.094800 8.138828 6.142867 2.797125 1.438110 4.931405 3.733760 5.525267 2.459325 7.924503 8.573885 0.000000 2.785454 2.584200 3.562033 4.242980 2.328815 3.314148 2.494059 2.079002 1.082464 3.489368 2.189887 4.623808 4.756913 3.929208 0.000000 4.185310 2.564671 4.838138 4.633999 5.061530 3.735146 5.190510 2.123455 3.252182 1.091667 3.894405 4.793887 4.901601 6.260213 4.098697 0.000000 4.777379 3.286589 5.158416 5.685778 5.415511 2.195130 4.078151 2.137899 2.716383 1.082962 2.726115 5.209759 6.175314 4.939550 3.783659 1.774746 0.000000 4.016459 2.629358 4.067121 4.699062 5.055213 3.647784 5.143253 2.126940 3.229552 1.092330 3.837554 3.746070 5.433542 6.210297 4.099253 1.755204 1.769688 0.000000 4.868641 4.644627 5.436706 6.346413 4.130891 3.136306 1.004224 3.784563 2.449488 4.866031 2.039475 6.487726 6.776840 2.105039 2.131861 5.563318 4.695506 5.551485 0.000000 2.948260 3.402427 2.085502 2.681814 4.278572 7.086500 7.470315 4.429904 5.318772 4.838445 6.607517 1.089737 3.990884 8.823155 5.331876 5.089065 5.817575 4.267093 7.314584 0.000000 2.970468 2.750638 2.085659 3.440668 4.273031 5.583864 6.257415 3.284879 4.195609 3.471381 5.275964 1.090619 4.699292 7.517578 4.489409 3.981807 4.322113 2.751308 6.296370 1.776933 0.000000 3.517973 4.024865 2.021729 3.946440 4.570819 6.802925 7.064089 4.649972 5.252849 5.118918 6.330837 1.086772 5.360237 8.307419 5.259615 5.698866 5.899136 4.446185 6.940214 1.771631 1.770054 0.000000 2.843962 3.554293 4.201749 2.085611 2.874282 7.353535 6.982717 4.689932 5.103470 5.705470 6.504465 5.020568 1.090171 8.368518 4.607710 5.485162 6.606139 6.078417 6.472284 4.760088 5.406145 5.935111 0.000000 2.977155 2.865399 4.291269 2.082211 3.628392 6.753726 6.936480 4.000242 4.798856 4.614319 6.154753 4.716741 1.090903 8.304011 4.686705 4.145888 5.567375 4.966111 6.668491 4.386661 4.785237 5.769677 1.778869 0.000000 3.502415 4.037363 4.481090 2.027559 4.133276 8.238410 8.242488 5.351990 6.108606 6.040221 7.551533 4.826837 1.086847 9.655750 5.822019 5.675253 7.061230 6.175849 7.852208 4.208257 5.223776 5.748243 1.773040 1.771938 0.000000 7.211463 6.590351 7.822017 8.601808 6.610703 3.310079 2.111039 5.437655 4.271500 5.996549 3.048330 8.692234 8.871578 1.092659 4.439013 6.587670 5.383437 6.801870 2.618215 9.530174 8.278356 9.159272 8.600596 8.530091 9.957337 0.000000 7.090129 6.735959 7.391423 8.617611 6.439084 3.726001 2.079706 5.650705 4.391899 6.362017 3.274435 8.287065 9.124284 1.089282 4.396560 7.160120 5.839151 6.962299 2.386382 9.229903 7.977670 8.560993 8.856189 8.964669 10.199607 1.769628 0.000000 7.069668 6.335115 7.369051 8.526892 6.743650 2.447130 2.070589 5.055115 4.023089 5.375907 2.584568 8.029802 9.032903 1.085872 4.457181 6.154850 4.634074 5.978466 2.951632 8.955775 7.502147 8.374146 8.945226 8.700311 10.100506 1.763383 1.765349 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7198,-.5508,.2499;-.8746,.5445,-.601;-1.9511,.1155,1.668;-3.1368,-.3663,-.4519;-1.1583,-1.9027,.3156;3.4121,1.1522,-.3755;3.4947,-1.0007,.2885;.4716,.819,-.5538;1.3679,-.0969,-.1765;.7113,2.2173,-1.0026;2.8322,.1143,-.1133;-2.4504,1.4349,1.8433;-3.372,-.8994,-1.7509;4.9273,-1.0692,.395;1.0098,-1.0826,.0915;.2719,2.3702,-1.9901;1.769,2.4472,-1.04;.2209,2.9186,-.3236;2.9702,-1.8431,.4425;-3.4374,1.5531,1.3968;-1.7745,2.1789,1.4202;-2.5253,1.5998,2.9149;-3.0985,-1.9533,-1.8045;-2.8184,-.3443,-2.5095;-4.4362,-.7984,-1.9471;5.3899,-1.4993,-.4965;5.2079,-1.6763,1.2548;5.3277,-.0694,.5336; 1.1019656 0.3016921 0.2879185 -77.21105 -19.18126 -19.17358 -19.17299 -19.09981 -19.08102 -14.33904 -10.27192 -10.26385 -10.24325 -10.24272 -10.19946 -10.17371 -10.16959 -6.69191 -4.85458 -4.85400 -4.85212 -1.13290 -1.07653 -1.06625 -1.04147 -0.99228 -0.92858 -0.81301 -0.75454 -0.74073 -0.72464 -0.69986 -0.65439 -0.59699 -0.57706 -0.54981 -0.54841 -0.50855 -0.50153 -0.49145 -0.48380 -0.46809 -0.46322 -0.46003 -0.45044 -0.44621 -0.42479 -0.42069 -0.40790 -0.39628 -0.39054 -0.38828 -0.38106 -0.37358 -0.36331 -0.35034 -0.33331 -0.32404 -0.31045 -0.26494 -0.25929 -0.25421 -0.03426 -0.00721 0.00239 0.00597 0.01514 0.02173 0.02757 0.03151 0.04205 0.04788 0.05217 0.05394 0.05587 0.06663 0.06993 0.07448 0.07703 0.08114 0.08574 0.09223 0.09408 0.09561 0.10053 0.10357 0.11358 0.11563 0.11923 0.12232 0.12892 0.13246 0.14074 0.14279 0.15145 0.15825 0.16382 0.16835 0.17284 0.17642 0.17822 0.18333 0.18684 0.19309 0.19607 0.20080 0.20192 0.20745 0.21318 0.22315 0.22428 0.22953 0.23425 0.23870 0.24570 0.25015 0.25667 0.26502 0.26850 0.27120 0.27571 0.28307 0.28721 0.28928 0.29644 0.29765 0.30842 0.31317 0.31746 0.31959 0.32315 0.32454 0.33183 0.34200 0.34608 0.35665 0.36560 0.36924 0.37677 0.38667 0.39201 0.39861 0.41149 0.42023 0.43028 0.43983 0.44682 0.45021 0.45759 0.46278 0.46833 0.47605 0.48412 0.50248 0.50746 0.52055 0.52984 0.54118 0.54694 0.55293 0.56547 0.58351 0.59150 0.60362 0.61156 0.61830 0.62427 0.63341 0.63798 0.64851 0.65259 0.67097 0.67884 0.68071 0.68520 0.68808 0.69992 0.70973 0.72106 0.72537 0.73897 0.74639 0.76402 0.77568 0.81555 0.84295 0.86046 0.87638 0.87865 0.90817 0.91762 0.91905 0.94198 0.95128 0.96881 0.97263 0.99265 1.00356 1.01363 1.02326 1.04203 1.04329 1.07240 1.07592 1.08393 1.09146 1.10581 1.14337 1.15232 1.16060 1.16865 1.17961 1.19143 1.20792 1.20910 1.22720 1.23038 1.25053 1.27318 1.27886 1.28810 1.29894 1.31823 1.33758 1.37107 1.38005 1.39158 1.40826 1.42474 1.43951 1.44521 1.46195 1.47515 1.49314 1.51639 1.53263 1.53409 1.54804 1.55653 1.56156 1.56560 1.56823 1.57510 1.57861 1.59372 1.60198 1.62354 1.64011 1.65139 1.66889 1.67951 1.68022 1.68454 1.69346 1.70851 1.72258 1.74356 1.75143 1.76011 1.78638 1.79716 1.80484 1.81533 1.82891 1.84043 1.87587 1.88586 1.90805 1.92058 1.98269 1.98645 1.99780 2.00956 2.01529 2.02321 2.07074 2.09550 2.11713 2.12211 2.13107 2.13475 2.16160 2.17143 2.18566 2.24564 2.29559 2.34324 2.37068 2.40652 2.40893 2.42456 2.43283 2.44492 2.45539 2.47265 2.47736 2.48279 2.48838 2.50666 2.51639 2.52178 2.53137 2.53801 2.54619 2.56864 2.58545 2.60963 2.62730 2.63946 2.65302 2.67874 2.69109 2.71531 2.74040 2.77322 2.78764 2.81492 2.82867 2.83695 2.84596 2.86686 2.86961 2.87732 2.90192 2.91543 2.93234 2.95371 2.96380 2.97058 2.97377 2.99100 2.99762 3.00889 3.03058 3.03925 3.09030 3.09982 3.11410 3.12754 3.13879 3.16158 3.20821 3.26363 3.30576 3.35748 3.38647 3.42080 3.43965 3.47326 3.62548 3.64820 3.66884 3.69051 3.75632 3.77173 3.77498 3.79606 3.80307 3.80939 3.83871 3.87818 3.91443 3.93428 3.99663 4.03796 4.07574 4.16697 4.40329 4.86092 4.98210 5.00405 5.01600 5.02390 5.03398 5.07442 5.08163 5.11096 5.14730 5.21521 5.28639 5.29792 5.49521 5.51833 5.63661 5.81796 7.31856 13.96412 13.97451 14.15848 23.70278 23.89454 23.89981 23.90140 23.94587 23.98484 24.23400 35.60935 49.87891 49.89062 49.91442 49.95267 50.07287 163.42258 1-A. -2.3356 0.4850 -0.6062 2.4613 -83.7474 -91.6316 -86.8549 -15.4824 7.1929 5.3888 3.6639 -4.2203 0.5564 -15.4824 7.1929 5.3888 -35.3210 9.4686 -1.7513 -5.2079 -48.7392 4.1674 -24.3458 3.7972 2.5791 -17.9063 -3628.6380 -826.2499 -573.0157 -162.9416 120.3292 -41.2436 8.3212 4.4792 18.5407 -766.0564 -690.9125 -220.8442 45.6326 5.6944 -6.9443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7372,.601,.1739;-.899,-.782,-.0709;-1.7334,1.3498,-1.229;-3.2153,-.0022,.2415;-1.2811,1.4331,1.2987;3.4503,-.9957,-.3705;3.4484,1.0535,.5873;.4836,-.9419,-.1651;1.3335,.0371,.175;.7846,-2.3138,-.664;2.8131,-.054,.094;-2.1178,.6931,-2.458;-3.6396,-.7763,1.3854;4.8987,1.1318,.6405;.9205,.9596,.5647;.3151,-3.0471,-.001;1.8573,-2.4784,-.7117;.3459,-2.4467,-1.658;2.9039,1.7721,1.0367;-3.1563,.363,-2.3981;-1.4622,-.1581,-2.6532;-2.0028,1.4385,-3.242;-3.4744,-.214,2.3066;-3.0966,-1.7236,1.4165;-4.7028,-.9607,1.2464;5.3103,.4921,1.4281;5.1926,2.1651,.8278;5.3181,.8038,-.3115; 0.000000 1.635621 0.000000 1.590335 2.565609 0.000000 1.597871 2.464005 2.487226 0.000000 1.471621 2.632284 2.569252 2.630431 0.000000 5.454848 4.364773 5.754041 6.766958 5.574137 0.000000 5.221626 4.764620 5.498874 6.755623 4.797651 2.261998 0.000000 2.725282 1.394924 3.361399 3.837996 3.301155 2.974297 3.652102 0.000000 3.122000 2.390660 3.619457 4.549448 3.169763 2.417659 2.382384 1.340347 0.000000 3.944233 2.352055 4.481235 4.707694 4.707266 2.988258 4.472174 1.490460 2.555766 0.000000 4.597888 3.786383 4.938839 6.030456 4.519425 1.228199 1.368763 2.506453 1.484651 3.129889 0.000000 2.660906 3.059391 1.445443 2.995822 3.919246 6.181710 6.355019 3.833797 4.390305 4.547967 5.602257 0.000000 2.642719 3.103596 3.871655 1.445012 3.232975 7.307409 7.363738 4.408218 5.182520 5.112454 6.620224 4.387155 0.000000 6.673402 6.146665 6.894031 8.202570 6.222016 2.765132 1.453433 4.943932 3.758416 5.522642 2.460555 7.682765 8.780580 0.000000 2.710059 2.597642 3.226882 4.258427 2.368482 3.331333 2.529724 2.083128 1.083277 3.499059 2.197988 4.294051 4.947894 3.982675 0.000000 4.189383 2.570879 5.003749 4.668439 4.930499 3.764911 5.194120 2.118310 3.252790 1.094392 3.899742 5.093662 4.766389 6.235715 4.091546 0.000000 4.815296 3.299262 5.274110 5.724647 5.402887 2.202871 4.085778 2.132290 2.718182 1.086336 2.727737 5.376811 6.124616 4.910396 3.785107 1.790757 0.000000 4.121116 2.615269 4.349865 4.718713 5.142215 3.660608 5.188257 2.124143 3.241067 1.094579 3.857651 4.070492 5.285571 6.230254 4.107746 1.762654 1.783444 0.000000 4.863711 4.712993 5.178489 6.420695 4.206841 3.152676 1.007333 3.829931 2.493789 4.906990 2.057095 6.212495 7.030928 2.132187 2.194757 5.568123 4.713739 5.621659 0.000000 2.947187 3.438376 2.089267 2.665385 4.281127 7.042986 7.280841 4.465153 5.185091 5.069777 6.482145 1.091282 3.980844 8.643304 5.074834 5.424521 6.004468 4.550587 7.106996 0.000000 2.940191 2.715661 2.091837 3.387769 4.264125 5.481320 6.006914 3.254401 3.981598 3.694860 5.082981 1.092078 4.629706 7.278310 4.157116 4.305728 4.491385 3.081810 6.033626 1.790667 0.000000 3.527111 4.025528 2.032803 3.959833 4.597668 6.626177 6.672805 4.616867 4.976989 5.338090 6.045591 1.087891 5.384978 7.924512 4.823403 5.999784 6.053517 4.808394 6.518728 1.788695 1.785550 0.000000 2.868843 3.550795 4.239954 2.092049 2.922270 7.465194 7.244785 4.722788 5.265198 5.601070 6.667381 5.036291 1.091787 8.642666 4.870987 5.264204 6.531791 5.941189 6.800004 4.750614 5.352731 5.973527 0.000000 2.965756 2.815799 4.278242 2.087652 3.643516 6.825321 7.157954 3.991271 4.926156 4.442978 6.281822 4.670178 1.092338 8.525256 4.905333 3.924363 5.444243 4.671880 6.954882 4.348469 4.656705 5.735626 1.792731 0.000000 3.519103 4.029488 4.503768 2.035055 4.176328 8.311970 8.422178 5.375083 6.211319 5.965882 7.657643 4.810412 1.087987 9.845542 5.981128 5.575718 7.012315 6.011139 8.085457 4.174548 5.133521 5.761296 1.786193 1.786322 0.000000 7.159015 6.513448 7.576925 8.621956 6.659446 2.984613 2.118715 5.281263 4.194295 5.721163 2.883367 8.385649 9.039435 1.094947 4.498290 6.286513 5.032451 6.542547 2.753608 9.291883 7.933901 8.728457 8.856691 8.693955 10.119573 0.000000 7.134135 6.826436 7.270843 8.702511 6.531896 3.802885 2.082255 5.728373 4.455017 6.458832 3.335378 8.148985 9.325812 1.090507 4.446731 7.186386 5.920852 7.137086 2.331551 9.130059 7.861420 8.298472 9.108427 9.174912 10.385806 1.781309 0.000000 7.074867 6.420623 7.131907 8.589203 6.821849 2.594254 2.089531 5.142128 4.086762 5.513299 2.678639 7.740366 9.252939 1.090713 4.486768 6.321071 4.786465 6.091076 2.929765 8.738625 7.237548 7.911139 9.230275 8.954360 10.293649 1.767244 1.779573 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7247,-.6073,-.0608;-.9108,.7953,-.2745;-1.7703,-.8323,1.5129;-3.2048,-.0977,-.3816;-1.2153,-1.7625,-.8169;3.4204,1.1987,.0846;3.4775,-1.0538,-.1146;.4652,1.0096,-.1927;1.3378,-.0068,-.1481;.7321,2.4759,-.1827;2.8119,.1406,-.0519;-2.2107,.1952,2.4292;-3.5901,.2297,-1.7353;4.9295,-1.1119,-.0875;.95,-1.0162,-.213;.2827,2.928,-1.0722;1.8004,2.6717,-.157;.2524,2.9298,.6901;2.9588,-1.8949,-.3099;-3.249,.461,2.2242;-1.5719,1.0769,2.3444;-2.12,-.2352,3.4243;-3.3822,-.6091,-2.4024;-3.0556,1.1219,-2.0694;-4.6598,.4259,-1.7046;5.3663,-.77,-1.0316;5.2409,-2.1401,.0999;5.3068,-.4693,.7089; 1.1025218 0.2994896 0.2888786 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 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= 400 RedAO= T EigKep= 2.73D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 -9.18903113e-01 1.90811438e-01 -2.38492061e-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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001784178 -0.000707474 -0.002681934 -0.009906195 -0.002072463 0.000920847 0.002892805 0.006747796 0.003867245 -0.002060672 0.003281843 -0.006202992 0.002785973 0.004207390 0.005873541 0.009046978 -0.011616504 -0.007362057 0.000308675 0.006899826 0.003805521 0.010520945 -0.004358735 -0.002514478 -0.000230061 0.003228520 0.002136837 0.001102107 -0.003304385 -0.001679149 -0.010359507 0.002711170 0.002016736 -0.003899198 -0.005664737 -0.012212680 -0.004678694 -0.005791840 0.010516970 0.008154961 0.001815014 0.000286762 -0.001484021 0.000233471 -0.000186180 -0.001883399 -0.000527946 0.001549116 0.002464173 0.001059572 0.000607318 -0.001555758 0.000992184 -0.001307331 -0.002132209 0.001876620 0.001178692 -0.001700341 -0.000074136 0.002605205 0.002112259 -0.000978766 0.001638135 0.000470181 0.001929012 -0.000501517 0.000909500 0.002284589 0.000229096 0.001927743 -0.001277310 -0.001447114 -0.001530557 0.000213782 -0.001160960 0.000297884 -0.001386702 0.001999441 0.000340610 0.002314665 -0.000052481 -0.000130004 -0.002034456 -0.001922590 0.012212680 0.004134635 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1047.73578553309 -1047.73578640779 -0.000000874699 -1047.73578640298 0.000000004805 -1047.73578641808 -0.000000015094 -1047.73578641853 -0.000000000453 -1047.73578641859 -0.000000000065 -1047.73578641862 -0.000000000025 -1047.73578641862 -0.000000000007 -1047.73578642 8 1.044528228824e+03 -4.694891631953e+03 1.488557029991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324269987 LenY= 11324098150 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) PT24513.300S 2024-09-24T04:52:52.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.417658 -0.226394 -0.147733 -0.326190 -0.143653 -0.390007 -0.223545 -0.545399 0.974692 -0.543635 -0.423004 -0.305766 -0.267979 -0.214465 0.161068 0.152272 0.205166 0.137843 0.246962 0.175457 0.156616 0.163371 0.183069 0.166187 0.159923 0.150647 0.134330 0.172506 -0.00000 -77.21062 -19.18038 -19.17259 -19.17255 -19.09893 -19.08313 -14.34034 -10.27470 -10.26622 -10.24537 -10.24525 -10.20236 -10.17729 -10.17185 -6.69096 -4.85368 -4.85310 -4.85115 -1.12488 -1.06810 -1.05856 -1.03663 -0.98799 -0.92279 -0.81149 -0.75118 -0.73863 -0.72361 -0.69861 -0.64901 -0.59611 -0.57253 -0.54538 -0.54383 -0.50704 -0.49824 -0.48822 -0.48166 -0.46575 -0.46138 -0.45648 -0.44849 -0.44373 -0.42413 -0.41921 -0.40399 -0.39956 -0.39079 -0.38663 -0.38393 -0.37432 -0.36391 -0.34873 -0.33406 -0.32214 -0.30896 -0.26560 -0.25903 -0.25489 -0.03632 -0.00740 0.00223 0.00549 0.01242 0.02084 0.02651 0.03148 0.04105 0.04829 0.04985 0.05234 0.05561 0.06558 0.06864 0.07319 0.07657 0.07847 0.08362 0.09141 0.09348 0.09471 0.09767 0.10592 0.11433 0.11467 0.11665 0.12264 0.12962 0.13257 0.13919 0.14794 0.15020 0.15518 0.15871 0.16434 0.16757 0.17169 0.17338 0.18069 0.18231 0.19119 0.19304 0.19848 0.20094 0.20526 0.21201 0.22084 0.22348 0.22442 0.23359 0.23851 0.24711 0.25192 0.25625 0.26152 0.26532 0.27004 0.27162 0.28050 0.28584 0.28728 0.29435 0.29614 0.30881 0.31055 0.31898 0.32051 0.32618 0.32779 0.33547 0.33564 0.34740 0.35678 0.36119 0.36739 0.37681 0.38067 0.38840 0.39179 0.40779 0.41771 0.42656 0.43384 0.44105 0.44652 0.45743 0.46396 0.47106 0.47438 0.49337 0.50004 0.50655 0.52685 0.53287 0.54035 0.54871 0.55404 0.56804 0.58521 0.58921 0.60577 0.60721 0.61609 0.62471 0.62829 0.63650 0.64258 0.65331 0.66565 0.67557 0.67641 0.68715 0.68920 0.69182 0.70235 0.71603 0.72110 0.73160 0.76106 0.76172 0.77293 0.80089 0.84008 0.85648 0.86517 0.87248 0.90465 0.91405 0.91741 0.93831 0.94465 0.95413 0.97165 0.98096 0.99957 1.01088 1.02209 1.03599 1.04494 1.05187 1.07058 1.07898 1.09674 1.11064 1.14269 1.14925 1.16470 1.17559 1.17780 1.19191 1.20245 1.20829 1.22627 1.22888 1.24207 1.26377 1.27643 1.28313 1.29842 1.31092 1.33575 1.37295 1.39238 1.39988 1.41315 1.41472 1.43235 1.43758 1.45592 1.46754 1.49163 1.51808 1.52568 1.52614 1.53720 1.54955 1.55043 1.55673 1.56267 1.57138 1.57338 1.58998 1.59771 1.61928 1.63617 1.65080 1.66174 1.67531 1.68138 1.69271 1.69843 1.70694 1.72392 1.74119 1.75716 1.76134 1.77830 1.80789 1.81396 1.81768 1.82705 1.83894 1.87207 1.87520 1.90267 1.92490 1.97688 1.98021 1.98923 1.99596 2.00160 2.01698 2.06858 2.08426 2.10332 2.12137 2.12570 2.12938 2.14775 2.15315 2.16985 2.23117 2.28502 2.33230 2.34626 2.40373 2.40840 2.42324 2.43685 2.45580 2.45965 2.46547 2.47645 2.48544 2.49119 2.51039 2.51578 2.52203 2.52564 2.54482 2.55355 2.57481 2.57633 2.59949 2.61799 2.63918 2.64704 2.65634 2.69989 2.71068 2.73563 2.75756 2.77396 2.80043 2.82255 2.83302 2.84149 2.84903 2.87071 2.87432 2.88747 2.90234 2.92213 2.94658 2.95108 2.96495 2.97540 2.98233 2.99047 3.01116 3.02023 3.03741 3.06726 3.08106 3.09798 3.10525 3.11899 3.14845 3.18482 3.24991 3.29418 3.34866 3.37214 3.40148 3.43488 3.45814 3.61555 3.63540 3.64444 3.67147 3.74515 3.76600 3.77227 3.79191 3.79461 3.80461 3.82194 3.87933 3.91018 3.92808 3.97503 4.01402 4.06838 4.15430 4.38989 4.85245 4.97836 4.99267 5.00206 5.03165 5.03644 5.07309 5.08026 5.10582 5.14195 5.21985 5.27611 5.28682 5.46334 5.47861 5.61036 5.80308 7.31376 13.96399 13.97946 14.14539 23.69215 23.87173 23.88473 23.88845 23.93060 23.97236 24.21098 35.59267 49.87617 49.88538 49.91480 49.95664 50.05791 163.41557 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.425431 -0.224117 -0.182311 -0.307672 -0.165923 -0.380918 -0.237738 -0.524106 1.068485 -0.549634 -0.532013 -0.304971 -0.268950 -0.211914 0.155876 0.151675 0.205784 0.142621 0.255484 0.179306 0.162789 0.166271 0.186103 0.170289 0.163422 0.157812 0.132163 0.166757 -0.00000 -9.43283734e-01 3.01364714e-01 1.55103662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3976 0.7660 0.3942 2.5477 -83.0327 -94.6664 -84.2049 -17.7768 -0.1936 -1.0009 4.2686 -7.3651 3.0965 -17.7768 -0.1936 -1.0009 -42.0406 3.8850 12.6056 6.6859 -44.5594 -19.2744 -32.8240 7.1447 1.9087 1.7238 -3603.4734 -778.5074 -571.9367 -219.1017 59.3425 -45.2284 -9.7276 -15.5281 -2.0698 -788.9992 -678.4180 -242.2333 0.2632 -7.8306 -4.5265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1047.7357864 5.447E-9 2.543E-6 2.5466275,-3.843982,1.2973545,12.5527635,4.7490159,-2.5166988 C01 [X(C7H14N1O5P1)] -0.9301268 -0.2394981 -0.2866477 -0.000007508 0.000003099 -0.000006738 -0.000000306 -0.000002466 0.000004541 0.000002801 -0.000003182 0.000002070 0.000007262 0.000001536 0.000000605 0.000001105 0.000000996 0.000003181 0.000001764 -0.000004198 -0.000001670 -0.000001785 0.000003529 -0.000001508 0.000000761 -0.000000089 -0.000004224 0.000006770 0.000000678 -0.000000485 -0.000000292 -0.000001518 -0.000001294 -0.000009150 -0.000000171 0.000002346 -0.000001632 0.000002693 0.000000080 -0.000003069 -0.000001811 0.000002517 0.000007301 -0.000000769 -0.000000213 -0.000000032 -0.000000705 0.000000729 -0.000000681 0.000000293 -0.000001169 -0.000000232 0.000000923 0.000000257 -0.000001257 0.000000915 -0.000000136 0.000000090 -0.000001754 0.000001190 0.000000235 0.000000587 0.000000362 0.000000276 0.000001360 0.000000236 -0.000000498 0.000001247 0.000001525 0.000000539 0.000000265 -0.000000507 -0.000000085 0.000001078 -0.000000251 0.000000704 0.000001196 -0.000000729 -0.000002101 -0.000001219 -0.000000824 -0.000000193 -0.000001297 0.000000088 -0.000000788 -0.000001217 0.000000020 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7372,.601,.1739;-.899,-.782,-.0709;-1.7334,1.3498,-1.229;-3.2153,-.0022,.2415;-1.2811,1.4331,1.2987;3.4503,-.9957,-.3705;3.4483,1.0535,.5873;.4836,-.9419,-.1651;1.3335,.0371,.175;.7846,-2.3138,-.664;2.8131,-.054,.094;-2.1178,.6931,-2.458;-3.6396,-.7763,1.3854;4.8987,1.1318,.6405;.9205,.9596,.5647;.3151,-3.0471,-.001;1.8573,-2.4784,-.7117;.3459,-2.4467,-1.658;2.9039,1.7721,1.0367;-3.1563,.363,-2.3981;-1.4622,-.1581,-2.6532;-2.0028,1.4385,-3.242;-3.4744,-.214,2.3066;-3.0966,-1.7236,1.4165;-4.7028,-.9607,1.2464;5.3103,.4921,1.4281;5.1926,2.1651,.8278;5.3181,.8038,-.3115; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Monocrotophos CONF1 gas EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7372,.601,.1739;-.899,-.782,-.0709;-1.7334,1.3498,-1.229;-3.2153,-.0022,.2415;-1.2811,1.4331,1.2987;3.4503,-.9957,-.3705;3.4484,1.0535,.5873;.4836,-.9419,-.1651;1.3335,.0371,.175;.7846,-2.3138,-.664;2.8131,-.054,.094;-2.1178,.6931,-2.458;-3.6396,-.7763,1.3854;4.8987,1.1318,.6405;.9205,.9596,.5647;.3151,-3.0471,-.001;1.8573,-2.4784,-.7117;.3459,-2.4467,-1.658;2.9039,1.7721,1.0367;-3.1563,.363,-2.3981;-1.4622,-.1581,-2.6532;-2.0028,1.4385,-3.242;-3.4744,-.214,2.3066;-3.0966,-1.7236,1.4165;-4.7028,-.9607,1.2464;5.3103,.4921,1.4281;5.1926,2.1651,.8278;5.3181,.8038,-.3115; Optimization Monocrotophos CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6356 1.5903 1.5979 1.4716 1.3949 1.4454 1.445 1.2282 1.3688 1.4534 1.0073 1.3403 1.4905 1.4847 1.0833 1.0944 1.0863 1.0946 1.0913 1.0921 1.0879 1.0918 1.0923 1.088 1.0949 1.0905 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 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 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.359 99.2796 115.7046 102.5453 114.0321 117.8954 127.9482 122.3778 120.485 121.3216 119.1544 118.987 121.8438 109.162 128.991 124.9791 118.1362 116.8637 109.111 110.7078 109.5605 110.4044 107.2675 109.7199 121.0592 125.7832 113.1535 110.1129 110.2717 105.8599 110.1982 110.3326 109.9838 110.3373 109.9481 106.0566 110.33 110.0573 110.0278 111.7139 109.0396 109.6085 109.1893 107.9114 109.3452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 77.0176 -177.1322 -49.9192 50.5951 -52.8455 178.5445 71.7877 179.9254 -53.9276 12.0622 -168.5364 61.5956 -60.2227 -179.148 53.9915 -67.9262 173.1539 -3.0175 177.6766 -174.5275 6.1666 -73.051 166.1719 46.5057 98.4729 -22.3042 -141.9704 -179.5685 2.1546 1.1589 -177.118 -56.1829 -177.8813 60.9785 123.1629 1.4646 -119.6757 4.9203 -175.8125 -176.783 2.4842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00128 0.00150 0.00165 0.00181 0.00276 0.00297 0.00410 0.00444 0.00626 0.01531 0.01788 0.02295 0.02965 0.05428 0.05577 0.05678 0.06046 0.06070 0.08509 0.08533 0.08566 0.08611 0.11157 0.11709 0.11879 0.11976 0.12459 0.12584 0.12957 0.13104 0.13930 0.14233 0.14595 0.14818 0.15233 0.16466 0.17054 0.17240 0.17736 0.17902 0.18675 0.18796 0.18880 0.19185 0.19400 0.20783 0.21679 0.23477 0.27490 0.29115 0.31709 0.32509 0.32592 0.32977 0.33377 0.33513 0.33579 0.33796 0.33892 0.34151 0.34228 0.34369 0.34792 0.35417 0.35509 0.36062 0.36695 0.37247 0.38412 0.40457 0.41085 0.44542 0.47261 0.54653 0.63926 0.65139 0.77559 Angle between quadratic step and forces= 74.86 degrees. 1 2 0.00073666 0.00000020 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.09088 3.00530 3.01954 2.78096 2.63602 2.73149 2.73068 2.32096 2.58659 2.74659 1.90358 2.53289 2.81656 2.80558 2.04710 2.06810 2.05288 2.06845 2.06222 2.06373 2.05582 2.06318 2.06422 2.05600 2.06915 2.06076 2.06115 1.83886 1.73276 2.01943 1.78975 1.99024 2.05766 2.23312 2.13590 2.10286 2.11746 2.07964 2.07672 2.12658 1.90524 2.25132 2.18130 2.06186 2.03966 1.90435 1.93222 1.91219 1.92692 1.87217 1.91497 2.11288 2.19533 1.97490 1.92183 1.92460 1.84760 1.92332 1.92567 1.91958 1.92575 1.91896 1.85104 1.92562 1.92086 1.92035 1.94978 1.90310 1.91303 1.90571 1.88341 1.90843 1.34421 -3.09154 -0.87126 0.88305 -0.92233 3.11619 1.25293 3.14029 -0.94121 0.21052 -2.94151 1.07505 -1.05108 -3.12672 0.94233 -1.18554 3.02211 -0.05266 3.10104 -3.04608 0.10763 -1.27498 2.90025 0.81168 1.71868 -0.38928 -2.47785 -3.13406 0.03760 0.02023 -3.09129 -0.98058 -3.10461 1.06428 2.14960 0.02556 -2.08873 0.08588 -3.06851 -3.08545 0.04336 0.00000 -0.00000 -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 0.00001 -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 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00000 -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 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00009 0.00002 0.00005 -0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00070 -0.00068 -0.00069 -0.00007 -0.00007 -0.00008 0.00012 0.00013 0.00014 0.00025 0.00025 -0.00083 -0.00085 -0.00083 -0.00005 -0.00004 -0.00005 -0.00019 -0.00016 0.00025 0.00027 -0.00030 -0.00032 -0.00031 -0.00074 -0.00076 -0.00075 0.00003 0.00001 0.00003 0.00001 0.00003 0.00004 0.00002 0.00003 0.00003 0.00002 -0.00025 -0.00028 -0.00023 -0.00026 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00000 -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 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00009 0.00002 0.00005 -0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00070 -0.00068 -0.00069 -0.00007 -0.00007 -0.00008 0.00012 0.00013 0.00014 0.00025 0.00025 -0.00083 -0.00085 -0.00083 -0.00005 -0.00004 -0.00005 -0.00019 -0.00016 0.00025 0.00027 -0.00030 -0.00032 -0.00031 -0.00074 -0.00076 -0.00075 0.00003 0.00001 0.00003 0.00001 0.00003 0.00004 0.00002 0.00003 0.00003 0.00002 -0.00025 -0.00028 -0.00023 -0.00026 3.09090 3.00529 3.01951 2.78096 2.63601 2.73149 2.73068 2.32096 2.58660 2.74661 1.90359 2.53290 2.81656 2.80556 2.04710 2.06810 2.05288 2.06845 2.06222 2.06373 2.05581 2.06318 2.06422 2.05599 2.06915 2.06076 2.06114 1.83887 1.73275 2.01941 1.78977 1.99023 2.05767 2.23303 2.13592 2.10291 2.11746 2.07961 2.07669 2.12655 1.90525 2.25132 2.18131 2.06186 2.03966 1.90434 1.93221 1.91219 1.92692 1.87217 1.91500 2.11289 2.19532 1.97490 1.92186 1.92458 1.84760 1.92333 1.92566 1.91958 1.92574 1.91895 1.85102 1.92563 1.92087 1.92036 1.94978 1.90311 1.91299 1.90573 1.88342 1.90845 1.34351 -3.09222 -0.87194 0.88299 -0.92239 3.11610 1.25305 3.14042 -0.94107 0.21077 -2.94127 1.07422 -1.05193 -3.12755 0.94228 -1.18558 3.02206 -0.05286 3.10088 -3.04583 0.10790 -1.27528 2.89993 0.81137 1.71794 -0.39004 -2.47860 -3.13403 0.03761 0.02026 -3.09128 -0.98055 -3.10458 1.06430 2.14963 0.02560 -2.08872 0.08562 -3.06879 -3.08568 0.04309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.002996 0.000737 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.892042e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1114.0951686821 28 28 28 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 -0.0245819617 0.000000 1.635621 0.000000 1.590335 2.565609 0.000000 1.597871 2.464005 2.487226 0.000000 1.471621 2.632284 2.569252 2.630431 0.000000 5.454848 4.364773 5.754041 6.766958 5.574137 0.000000 5.221626 4.764620 5.498874 6.755623 4.797651 2.261998 0.000000 2.725282 1.394924 3.361399 3.837996 3.301155 2.974297 3.652102 0.000000 3.122000 2.390660 3.619457 4.549448 3.169763 2.417659 2.382384 1.340347 0.000000 3.944233 2.352055 4.481235 4.707694 4.707266 2.988258 4.472174 1.490460 2.555766 0.000000 4.597888 3.786383 4.938839 6.030456 4.519425 1.228199 1.368763 2.506453 1.484651 3.129889 0.000000 2.660906 3.059391 1.445443 2.995822 3.919246 6.181710 6.355019 3.833797 4.390305 4.547967 5.602257 0.000000 2.642719 3.103596 3.871655 1.445012 3.232975 7.307409 7.363738 4.408218 5.182520 5.112454 6.620224 4.387155 0.000000 6.673402 6.146665 6.894031 8.202570 6.222016 2.765132 1.453433 4.943932 3.758416 5.522642 2.460555 7.682765 8.780580 0.000000 2.710059 2.597642 3.226882 4.258427 2.368482 3.331333 2.529724 2.083128 1.083277 3.499059 2.197988 4.294051 4.947894 3.982675 0.000000 4.189383 2.570879 5.003749 4.668439 4.930499 3.764911 5.194120 2.118310 3.252790 1.094392 3.899742 5.093662 4.766389 6.235715 4.091546 0.000000 4.815296 3.299262 5.274110 5.724647 5.402887 2.202871 4.085778 2.132290 2.718182 1.086336 2.727737 5.376811 6.124616 4.910396 3.785107 1.790757 0.000000 4.121116 2.615269 4.349865 4.718713 5.142215 3.660608 5.188257 2.124143 3.241067 1.094579 3.857651 4.070492 5.285571 6.230254 4.107746 1.762654 1.783444 0.000000 4.863711 4.712993 5.178489 6.420695 4.206841 3.152676 1.007333 3.829931 2.493789 4.906990 2.057095 6.212495 7.030928 2.132187 2.194757 5.568123 4.713739 5.621659 0.000000 2.947187 3.438376 2.089267 2.665385 4.281127 7.042986 7.280841 4.465153 5.185091 5.069777 6.482145 1.091282 3.980844 8.643304 5.074834 5.424521 6.004468 4.550587 7.106996 0.000000 2.940191 2.715661 2.091837 3.387769 4.264125 5.481320 6.006914 3.254401 3.981598 3.694860 5.082981 1.092078 4.629706 7.278310 4.157116 4.305728 4.491385 3.081810 6.033626 1.790667 0.000000 3.527111 4.025528 2.032803 3.959833 4.597668 6.626177 6.672805 4.616867 4.976989 5.338090 6.045591 1.087891 5.384978 7.924512 4.823403 5.999784 6.053517 4.808394 6.518728 1.788695 1.785550 0.000000 2.868843 3.550795 4.239954 2.092049 2.922270 7.465194 7.244785 4.722788 5.265198 5.601070 6.667381 5.036291 1.091787 8.642666 4.870987 5.264204 6.531791 5.941189 6.800004 4.750614 5.352731 5.973527 0.000000 2.965756 2.815799 4.278242 2.087652 3.643516 6.825321 7.157954 3.991271 4.926156 4.442978 6.281822 4.670178 1.092338 8.525256 4.905333 3.924363 5.444243 4.671880 6.954882 4.348469 4.656705 5.735626 1.792731 0.000000 3.519103 4.029488 4.503768 2.035055 4.176328 8.311970 8.422178 5.375083 6.211319 5.965882 7.657643 4.810412 1.087987 9.845542 5.981128 5.575718 7.012315 6.011139 8.085457 4.174548 5.133521 5.761296 1.786193 1.786322 0.000000 7.159015 6.513448 7.576925 8.621956 6.659446 2.984613 2.118715 5.281263 4.194295 5.721163 2.883367 8.385649 9.039435 1.094947 4.498290 6.286513 5.032451 6.542547 2.753608 9.291883 7.933901 8.728457 8.856691 8.693955 10.119573 0.000000 7.134135 6.826436 7.270843 8.702511 6.531896 3.802885 2.082255 5.728373 4.455017 6.458832 3.335378 8.148985 9.325812 1.090507 4.446731 7.186386 5.920852 7.137086 2.331551 9.130059 7.861420 8.298472 9.108427 9.174912 10.385806 1.781309 0.000000 7.074867 6.420623 7.131907 8.589203 6.821849 2.594254 2.089531 5.142128 4.086762 5.513299 2.678639 7.740366 9.252939 1.090713 4.486768 6.321071 4.786465 6.091076 2.929765 8.738625 7.237548 7.911139 9.230275 8.954360 10.293649 1.767244 1.779573 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7247,-.6073,-.0608;-.9108,.7953,-.2745;-1.7703,-.8323,1.5129;-3.2048,-.0977,-.3816;-1.2153,-1.7625,-.8169;3.4204,1.1987,.0846;3.4775,-1.0538,-.1146;.4652,1.0096,-.1927;1.3378,-.0068,-.1481;.7321,2.4759,-.1827;2.8119,.1406,-.0519;-2.2107,.1952,2.4292;-3.5901,.2297,-1.7353;4.9295,-1.1119,-.0875;.95,-1.0162,-.213;.2827,2.928,-1.0722;1.8004,2.6717,-.157;.2524,2.9298,.6901;2.9588,-1.8949,-.3099;-3.249,.461,2.2242;-1.5719,1.0769,2.3444;-2.12,-.2352,3.4243;-3.3822,-.6091,-2.4024;-3.0556,1.1219,-2.0694;-4.6598,.4259,-1.7046;5.3663,-.77,-1.0316;5.2409,-2.1401,.0999;5.3068,-.4693,.7089; 1.1025218 0.2994896 0.2888786 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= 400 RedAO= T EigKep= 2.73D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.73578641859 -1047.73578642 1 1.044528227829e+03 -4.694891631908e+03 1.488557030941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324269987 LenY= 11324098150 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8674 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3251811949. 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= 80200 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.31D-14 1.15D-09 XBig12= 1.19D+02 5.78D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.31D-14 1.15D-09 XBig12= 3.04D+01 1.23D+00. 84 vectors produced by pass 2 Test12= 2.31D-14 1.15D-09 XBig12= 2.42D-01 5.17D-02. 84 vectors produced by pass 3 Test12= 2.31D-14 1.15D-09 XBig12= 1.29D-03 2.74D-03. 84 vectors produced by pass 4 Test12= 2.31D-14 1.15D-09 XBig12= 3.33D-06 1.39D-04. 72 vectors produced by pass 5 Test12= 2.31D-14 1.15D-09 XBig12= 4.97D-09 5.86D-06. 20 vectors produced by pass 6 Test12= 2.31D-14 1.15D-09 XBig12= 5.97D-12 2.69D-07. 3 vectors produced by pass 7 Test12= 2.31D-14 1.15D-09 XBig12= 6.63D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 515 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.551 -14.581 128.398 1.675 2.513 107.402 197.720 -21.926 197.743 1.047 5.725 147.691 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7557.600S 2024-09-24T05:08:57.000 -77.21062 -19.18038 -19.17259 -19.17255 -19.09893 -19.08313 -14.34034 -10.27470 -10.26622 -10.24537 -10.24525 -10.20236 -10.17729 -10.17185 -6.69096 -4.85368 -4.85310 -4.85115 -1.12488 -1.06810 -1.05856 -1.03663 -0.98799 -0.92279 -0.81149 -0.75118 -0.73863 -0.72361 -0.69861 -0.64901 -0.59611 -0.57253 -0.54538 -0.54383 -0.50704 -0.49824 -0.48822 -0.48166 -0.46575 -0.46138 -0.45648 -0.44849 -0.44373 -0.42413 -0.41921 -0.40399 -0.39956 -0.39079 -0.38663 -0.38393 -0.37432 -0.36391 -0.34873 -0.33406 -0.32214 -0.30896 -0.26560 -0.25903 -0.25489 -0.03632 -0.00740 0.00223 0.00549 0.01242 0.02084 0.02651 0.03148 0.04105 0.04829 0.04985 0.05234 0.05561 0.06558 0.06864 0.07319 0.07657 0.07847 0.08362 0.09141 0.09348 0.09471 0.09767 0.10592 0.11433 0.11467 0.11665 0.12264 0.12962 0.13257 0.13919 0.14794 0.15020 0.15518 0.15871 0.16434 0.16757 0.17169 0.17338 0.18069 0.18231 0.19119 0.19304 0.19848 0.20094 0.20526 0.21201 0.22084 0.22348 0.22442 0.23359 0.23851 0.24711 0.25192 0.25625 0.26152 0.26532 0.27004 0.27162 0.28050 0.28584 0.28728 0.29435 0.29614 0.30881 0.31055 0.31898 0.32051 0.32618 0.32779 0.33547 0.33564 0.34740 0.35678 0.36119 0.36739 0.37681 0.38067 0.38840 0.39179 0.40779 0.41771 0.42656 0.43384 0.44105 0.44652 0.45743 0.46396 0.47106 0.47438 0.49337 0.50004 0.50655 0.52685 0.53287 0.54035 0.54871 0.55404 0.56804 0.58521 0.58921 0.60577 0.60721 0.61609 0.62471 0.62829 0.63650 0.64258 0.65331 0.66565 0.67557 0.67641 0.68715 0.68920 0.69182 0.70235 0.71603 0.72110 0.73160 0.76106 0.76172 0.77293 0.80089 0.84008 0.85648 0.86517 0.87248 0.90465 0.91405 0.91741 0.93831 0.94465 0.95413 0.97165 0.98096 0.99957 1.01088 1.02209 1.03599 1.04494 1.05187 1.07058 1.07898 1.09674 1.11064 1.14269 1.14925 1.16470 1.17559 1.17780 1.19191 1.20245 1.20829 1.22627 1.22888 1.24207 1.26377 1.27643 1.28313 1.29842 1.31092 1.33575 1.37295 1.39238 1.39988 1.41315 1.41472 1.43235 1.43758 1.45592 1.46754 1.49163 1.51808 1.52568 1.52614 1.53720 1.54955 1.55043 1.55673 1.56267 1.57138 1.57338 1.58998 1.59771 1.61928 1.63617 1.65080 1.66174 1.67531 1.68138 1.69271 1.69843 1.70694 1.72392 1.74119 1.75716 1.76134 1.77830 1.80789 1.81396 1.81768 1.82705 1.83894 1.87207 1.87520 1.90267 1.92490 1.97688 1.98021 1.98923 1.99596 2.00160 2.01698 2.06858 2.08426 2.10332 2.12137 2.12570 2.12938 2.14775 2.15315 2.16985 2.23117 2.28502 2.33230 2.34626 2.40373 2.40840 2.42324 2.43685 2.45580 2.45965 2.46547 2.47645 2.48544 2.49119 2.51039 2.51578 2.52203 2.52564 2.54482 2.55355 2.57481 2.57633 2.59949 2.61799 2.63918 2.64704 2.65634 2.69989 2.71068 2.73563 2.75756 2.77396 2.80043 2.82255 2.83302 2.84149 2.84903 2.87071 2.87432 2.88747 2.90234 2.92213 2.94658 2.95108 2.96495 2.97540 2.98233 2.99047 3.01116 3.02023 3.03741 3.06726 3.08106 3.09798 3.10525 3.11899 3.14846 3.18482 3.24991 3.29418 3.34866 3.37214 3.40148 3.43488 3.45814 3.61555 3.63540 3.64444 3.67147 3.74515 3.76600 3.77227 3.79191 3.79461 3.80461 3.82194 3.87933 3.91018 3.92808 3.97503 4.01402 4.06838 4.15430 4.38989 4.85245 4.97836 4.99267 5.00206 5.03165 5.03644 5.07309 5.08026 5.10582 5.14196 5.21985 5.27611 5.28682 5.46334 5.47861 5.61036 5.80308 7.31376 13.96399 13.97946 14.14539 23.69215 23.87173 23.88473 23.88845 23.93060 23.97236 24.21098 35.59267 49.87617 49.88538 49.91480 49.95664 50.05791 163.41557 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.425431 -0.224117 -0.182310 -0.307672 -0.165923 -0.380918 -0.237738 -0.524106 1.068485 -0.549634 -0.532013 -0.304971 -0.268950 -0.211914 0.155876 0.151675 0.205784 0.142621 0.255484 0.179306 0.162789 0.166271 0.186103 0.170289 0.163422 0.157812 0.132163 0.166757 -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 P O O O O O N C C C C C C C 0.425431 -0.224117 -0.182310 -0.307672 -0.165923 -0.380918 0.017746 -0.524106 1.224361 -0.049554 -0.532013 0.203395 0.250864 0.244817 0.00000 -9.43283125e-01 3.01363694e-01 1.55104194e-01 1.64550761e+02 -1.45806232e+01 1.28398010e+02 1.67496420e+00 2.51254901e+00 1.07401861e+02 -2.4960 -1.7744 0.0014 0.0016 0.0023 3.6530 15.5022 31.8680 47.0899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4911 31.8650 47.0861 54.6548 63.4346 75.7189 94.0840 106.5547 113.8141 122.5452 141.5433 168.9191 189.8915 212.5048 231.3355 283.8778 314.8425 317.1262 350.7036 398.2328 402.2491 416.0300 486.4298 501.1413 511.0800 533.9358 717.1269 752.4432 765.6527 788.5336 836.6741 880.4787 896.0555 976.1613 1042.1509 1061.2147 1068.0485 1075.0427 1099.1741 1146.6252 1157.7861 1171.7723 1174.8068 1187.8884 1195.2184 1197.9865 1255.7462 1297.0899 1394.7883 1439.0393 1453.8071 1465.1030 1474.2508 1475.2225 1478.4168 1489.5667 1492.7673 1492.9407 1499.9452 1501.5323 1507.5063 1545.2085 1678.3907 1730.0263 3021.7662 3026.1074 3036.0343 3039.5262 3075.0971 3088.7500 3112.9132 3116.9218 3126.3136 3146.1191 3148.9760 3164.6142 3179.4100 3638.9669 4.2163 3.6929 4.0323 1.3250 2.3532 1.8443 3.2568 1.8927 1.1656 1.7540 1.0953 3.7559 4.6065 4.5570 4.8088 7.2187 3.2370 4.5477 7.1903 2.6938 6.8930 1.5160 5.5408 4.7078 3.9676 7.1879 6.1246 4.3572 4.6049 6.2804 7.6818 1.6118 4.6445 3.7643 2.3651 9.4577 1.5346 5.1152 3.2561 1.3220 2.1074 1.2618 1.2570 1.7999 1.4276 1.3890 2.5040 14.6885 1.2188 1.5052 1.1880 1.0846 1.1437 1.1370 1.0676 1.0453 1.0446 1.0448 1.0475 1.0473 1.1671 1.6075 7.3909 7.1953 1.0423 1.0396 1.0302 1.0300 1.0992 1.0925 1.1082 1.1077 1.1049 1.1054 1.1059 1.0988 1.0901 1.0784 0.0006 0.0022 0.0053 0.0023 0.0056 0.0062 0.0170 0.0127 0.0089 0.0155 0.0129 0.0631 0.0979 0.1212 0.1516 0.3427 0.1891 0.2695 0.5210 0.2517 0.6571 0.1546 0.7724 0.6966 0.6106 1.2073 1.8558 1.4535 1.5905 2.3008 3.1683 0.7362 2.1972 2.1134 1.5134 6.2754 1.0314 3.4831 2.3178 1.0240 1.6644 1.0208 1.0222 1.4964 1.2016 1.1745 2.3264 14.5602 1.3971 1.8365 1.4794 1.3717 1.4646 1.4579 1.3749 1.3665 1.3715 1.3721 1.3886 1.3912 1.5627 2.2614 12.2668 12.6884 5.6072 5.6090 5.5948 5.6064 6.1244 6.1408 6.3270 6.3404 6.3628 6.4463 6.4611 6.4835 6.4924 8.4140 2.4511 2.4644 8.4459 1.0560 7.8263 2.8934 1.8322 0.4993 0.0874 5.2295 0.5773 0.6777 0.2187 6.9903 8.5981 5.2711 6.6595 11.4868 9.1915 22.6336 44.0272 72.5343 21.5064 15.4403 5.6067 40.0892 11.2867 8.0867 14.2588 260.4030 84.3508 55.4282 159.2265 141.7648 312.8564 413.4702 5.0517 105.4462 3.0093 29.7391 209.6227 1.8702 0.2814 47.2222 19.5959 9.4542 64.9587 234.7681 6.8594 54.2077 24.2252 26.4260 3.6442 1.1416 27.9723 5.9344 4.0949 14.0813 9.9416 15.0981 24.2766 240.5554 326.1126 239.0925 58.8259 21.7386 37.8412 31.7101 11.8343 23.2307 13.8214 18.4863 12.6487 14.4860 11.3915 4.4186 1.3562 31.4682 0.00 0.00 -0.05 -0.01 0.01 -0.06 0.13 -0.07 -0.06 -0.02 0.01 0.08 -0.05 0.04 -0.14 -0.02 0.01 -0.02 -0.03 -0.00 0.15 -0.02 0.01 -0.06 -0.02 0.01 0.03 -0.01 0.01 -0.18 -0.02 0.01 0.05 0.22 -0.10 0.02 -0.13 0.08 0.13 -0.03 -0.01 0.18 -0.03 0.01 0.10 0.02 -0.06 -0.23 -0.01 0.01 -0.17 -0.03 0.09 -0.23 -0.03 -0.01 0.18 0.22 -0.05 0.10 0.26 -0.12 0.03 0.27 -0.16 -0.01 -0.17 0.11 0.07 -0.17 0.10 0.13 -0.13 0.06 0.22 -0.01 -0.10 0.15 -0.04 0.01 0.28 -0.04 0.06 0.12 -0.00 0.01 -0.03 -0.00 -0.00 -0.12 0.08 0.08 -0.02 -0.01 -0.01 0.02 -0.04 -0.03 -0.01 -0.03 -0.03 0.22 -0.01 -0.00 -0.10 -0.01 -0.00 -0.03 -0.01 -0.01 -0.09 -0.01 -0.00 0.14 -0.02 -0.02 0.03 0.18 0.14 -0.04 -0.10 -0.14 0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.23 0.01 0.09 0.18 -0.01 -0.00 0.20 -0.04 -0.10 0.18 0.01 0.02 -0.23 0.18 0.18 -0.00 0.22 0.10 -0.10 0.20 0.17 -0.02 -0.13 -0.21 0.08 -0.14 -0.17 -0.11 -0.11 -0.16 0.06 0.07 0.23 0.13 -0.02 -0.04 -0.20 -0.08 -0.18 0.20 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.03 -0.01 0.27 0.01 0.01 -0.07 0.00 -0.02 -0.01 -0.01 -0.02 0.17 0.02 -0.02 -0.27 -0.01 -0.01 0.13 -0.00 0.00 0.00 0.03 0.05 -0.00 0.02 0.04 -0.20 -0.01 -0.03 0.31 0.02 -0.17 -0.34 0.02 -0.02 -0.30 0.03 0.14 -0.34 0.02 0.05 -0.25 0.02 0.06 -0.02 0.05 -0.03 0.03 -0.05 -0.01 0.00 0.03 0.07 -0.03 0.04 0.06 0.04 0.03 0.06 -0.02 -0.07 0.10 -0.22 0.06 0.04 -0.28 0.06 0.01 -0.20 -0.01 -0.02 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.03 0.02 -0.00 -0.01 -0.03 0.02 0.01 -0.01 -0.00 -0.02 -0.02 0.00 -0.02 -0.03 -0.00 -0.02 -0.03 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.02 0.09 0.02 0.02 0.06 0.06 0.01 -0.02 -0.02 -0.00 -0.03 -0.03 -0.00 -0.02 -0.03 -0.01 -0.02 -0.03 0.05 -0.02 0.05 -0.01 0.00 -0.00 -0.02 0.00 -0.01 -0.02 0.01 0.00 0.01 0.13 -0.03 0.05 0.10 0.09 0.03 0.12 0.02 0.06 0.57 0.26 0.05 -0.03 -0.46 -0.03 -0.34 0.41 -0.02 -0.05 0.00 -0.01 -0.07 -0.06 -0.01 0.01 0.01 -0.01 -0.03 -0.01 -0.03 -0.09 0.05 -0.04 0.03 0.03 0.03 0.03 -0.01 -0.02 -0.04 -0.03 0.00 -0.03 -0.06 -0.05 -0.04 0.05 -0.00 0.01 -0.01 0.06 0.08 -0.03 0.07 0.21 0.03 0.03 0.04 0.01 0.02 -0.03 -0.11 -0.07 -0.00 0.08 -0.06 -0.01 0.05 -0.06 -0.10 0.08 0.05 0.03 -0.07 0.10 0.18 -0.06 0.16 0.01 -0.03 -0.01 0.10 -0.01 0.07 0.31 -0.10 0.13 0.24 0.20 0.08 0.25 0.01 0.04 -0.31 -0.11 0.04 0.12 0.41 -0.00 0.35 -0.22 -0.02 -0.00 -0.00 -0.01 -0.00 0.06 -0.07 -0.03 -0.01 -0.01 0.00 -0.05 -0.01 0.01 -0.01 -0.00 0.01 -0.07 -0.01 0.00 0.04 -0.01 -0.00 0.05 -0.01 -0.00 0.07 -0.02 -0.00 0.03 -0.01 0.00 0.01 0.16 0.04 0.02 0.05 -0.04 -0.08 -0.01 0.02 -0.04 -0.02 -0.00 0.09 0.02 -0.02 0.00 -0.02 0.00 0.07 -0.05 0.02 -0.00 -0.02 -0.01 0.10 0.31 0.49 -0.15 0.54 -0.21 0.24 -0.21 -0.10 -0.01 0.07 -0.06 -0.04 0.06 -0.05 -0.08 0.05 -0.03 -0.12 -0.07 0.11 -0.03 0.01 0.00 -0.16 0.03 -0.06 -0.00 0.06 -0.01 0.01 -0.05 0.05 -0.01 0.07 0.01 0.01 0.02 -0.15 -0.02 0.16 0.01 0.04 -0.01 -0.02 0.02 -0.14 -0.02 -0.03 -0.05 0.08 -0.01 -0.06 0.07 -0.02 -0.05 0.08 -0.02 -0.06 0.02 -0.01 0.04 0.01 -0.00 0.11 0.05 0.00 -0.14 -0.13 0.00 -0.07 0.08 -0.02 -0.01 0.07 -0.04 -0.05 0.07 0.02 -0.08 0.09 -0.04 -0.19 0.01 -0.03 0.04 -0.02 -0.01 0.02 0.02 -0.01 0.05 0.03 0.00 0.43 0.26 -0.16 -0.09 0.28 0.28 0.05 -0.26 -0.10 -0.09 -0.04 0.06 -0.23 -0.18 -0.13 -0.11 -0.27 0.10 -0.00 -0.01 -0.02 -0.00 -0.02 -0.04 0.02 0.02 -0.02 -0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.06 -0.01 -0.01 0.13 -0.01 -0.01 0.05 -0.01 -0.01 0.11 -0.01 -0.01 0.07 -0.01 -0.01 0.06 0.05 0.06 -0.05 -0.01 0.03 -0.01 -0.00 0.02 -0.12 -0.01 -0.01 0.11 0.09 -0.01 0.02 -0.02 -0.01 0.19 -0.12 -0.01 0.02 -0.01 -0.02 0.18 -0.08 -0.25 0.22 -0.21 0.21 -0.38 0.46 0.24 -0.00 0.04 0.07 -0.04 -0.05 0.07 0.04 -0.02 -0.03 -0.01 -0.18 0.12 -0.17 0.06 0.02 -0.26 0.13 -0.04 -0.13 0.01 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 -0.01 -0.02 0.02 -0.00 -0.02 0.02 -0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.00 0.04 -0.01 0.02 0.06 0.01 -0.02 -0.03 -0.02 0.01 -0.02 0.02 -0.00 -0.03 0.01 -0.01 -0.02 0.02 -0.01 -0.02 0.02 -0.01 -0.04 0.01 -0.01 -0.00 -0.09 0.11 -0.03 0.03 -0.08 0.17 0.03 0.02 -0.41 -0.19 0.08 0.48 -0.31 -0.20 0.16 0.55 0.04 -0.02 -0.01 0.02 -0.06 -0.03 -0.01 -0.03 -0.04 0.03 -0.03 0.01 0.02 -0.01 0.00 0.07 -0.06 -0.03 0.01 -0.01 0.04 -0.03 -0.04 0.02 -0.01 -0.02 -0.00 0.01 0.01 0.01 -0.07 -0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.01 -0.04 -0.01 -0.00 -0.03 0.10 -0.02 0.07 0.08 -0.03 -0.08 0.01 0.02 0.06 -0.01 -0.02 -0.00 -0.16 -0.01 0.05 0.01 -0.01 -0.22 0.17 -0.02 0.06 0.03 0.00 -0.07 -0.01 -0.21 0.40 -0.08 0.09 -0.24 0.52 0.09 0.08 0.33 0.01 -0.06 -0.04 0.07 -0.01 0.04 -0.24 -0.21 0.09 -0.03 0.08 0.00 0.03 0.14 -0.07 0.06 0.06 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.02 -0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 -0.00 0.01 0.01 -0.02 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.01 -0.03 0.48 -0.10 -0.31 -0.02 0.00 0.51 -0.50 0.10 -0.33 0.00 0.01 -0.03 -0.01 -0.04 0.07 -0.02 0.00 -0.01 0.06 -0.01 0.02 0.05 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 -0.03 0.06 -0.04 0.03 -0.01 -0.01 0.07 -0.02 0.01 0.02 -0.00 0.04 0.02 -0.00 0.01 -0.15 0.14 0.05 0.02 0.01 0.09 0.03 -0.12 -0.03 0.03 -0.06 -0.02 0.02 -0.03 -0.02 0.15 -0.01 -0.00 -0.09 -0.03 -0.02 -0.10 -0.01 -0.00 0.01 -0.05 -0.03 0.02 -0.03 -0.14 0.14 0.19 -0.04 -0.06 -0.02 0.06 -0.07 -0.04 -0.01 -0.17 0.02 0.05 0.03 -0.01 -0.00 0.06 -0.04 -0.06 0.02 0.00 -0.02 0.02 -0.01 -0.13 0.05 -0.04 -0.11 0.41 -0.16 -0.33 0.07 0.36 -0.08 0.04 0.19 -0.03 -0.04 0.17 -0.11 -0.25 -0.19 0.11 -0.13 0.07 0.07 -0.15 0.06 0.06 -0.12 0.03 0.05 0.01 -0.04 0.10 0.06 0.02 0.03 0.00 -0.01 -0.09 -0.01 0.18 0.14 -0.02 -0.17 -0.11 -0.02 0.00 -0.07 0.01 -0.01 -0.06 0.00 -0.10 -0.15 -0.05 0.13 -0.09 0.01 -0.12 -0.14 -0.03 0.01 0.03 -0.01 -0.01 0.00 0.01 0.02 0.22 0.02 -0.13 -0.13 -0.07 0.31 -0.08 -0.08 0.14 -0.18 0.16 0.02 -0.02 -0.09 0.14 -0.14 -0.05 0.01 0.03 -0.02 0.00 0.04 -0.01 -0.00 0.04 -0.00 -0.09 0.02 -0.03 0.06 -0.02 0.04 0.01 0.09 0.04 -0.05 0.20 -0.03 0.24 0.31 0.15 -0.13 0.41 -0.07 0.02 -0.02 0.01 0.00 -0.02 0.02 0.19 -0.00 0.01 0.03 0.06 0.11 -0.14 0.01 -0.14 -0.06 0.00 -0.07 -0.02 0.02 -0.18 -0.02 -0.02 0.10 -0.05 -0.03 0.21 -0.02 -0.02 0.02 -0.05 -0.02 -0.00 -0.05 0.08 -0.17 0.18 -0.05 0.04 -0.03 0.03 0.07 -0.06 -0.04 0.28 -0.05 -0.06 0.02 -0.02 -0.01 -0.00 -0.00 0.01 0.02 -0.03 -0.04 0.08 -0.02 0.01 -0.41 -0.07 0.10 -0.14 -0.24 0.19 -0.10 0.29 -0.09 0.13 0.21 -0.06 0.05 0.17 -0.07 -0.12 0.13 -0.02 0.13 -0.06 0.04 0.17 -0.17 0.07 0.10 -0.00 0.04 -0.05 0.00 0.01 -0.17 0.05 0.11 -0.04 -0.00 -0.01 -0.11 0.05 -0.08 0.16 -0.01 0.00 -0.09 0.01 0.02 -0.20 -0.00 -0.02 0.06 -0.03 -0.03 0.27 0.04 -0.03 0.05 -0.02 -0.01 0.03 0.03 -0.11 0.17 -0.11 0.05 -0.07 0.00 0.02 0.06 -0.04 -0.04 0.34 0.01 0.01 0.08 0.04 -0.06 0.02 0.10 -0.03 0.09 -0.01 -0.05 0.17 0.01 -0.11 0.25 -0.01 -0.06 0.35 0.06 -0.32 0.07 -0.17 0.08 -0.13 -0.14 0.06 -0.08 -0.11 0.05 0.03 0.18 -0.04 0.12 -0.04 0.03 0.18 -0.14 0.07 0.09 0.12 -0.05 -0.01 0.10 -0.03 0.08 -0.05 -0.13 -0.02 0.27 0.33 -0.05 0.03 -0.20 0.15 -0.15 -0.01 -0.01 -0.13 -0.02 0.00 0.04 0.05 0.02 -0.05 0.00 -0.04 0.01 0.06 -0.01 -0.12 -0.03 -0.02 0.02 -0.04 -0.11 -0.10 0.03 0.01 -0.14 0.09 0.00 -0.10 0.03 -0.05 0.00 0.01 -0.03 -0.00 0.10 -0.00 -0.03 0.08 -0.04 -0.10 -0.02 -0.09 0.02 -0.02 -0.10 0.04 -0.06 -0.21 0.04 0.06 -0.07 -0.11 -0.04 0.08 -0.36 0.08 -0.27 -0.13 -0.19 0.24 -0.17 0.12 0.00 -0.04 0.12 0.02 -0.20 0.13 -0.01 -0.01 -0.02 -0.00 0.00 0.02 0.01 -0.01 -0.02 -0.00 -0.02 -0.05 0.00 -0.06 -0.05 0.01 -0.07 0.14 0.01 -0.05 0.12 0.01 0.01 -0.03 -0.01 -0.01 -0.02 -0.03 0.31 -0.09 0.02 -0.03 0.11 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.00 -0.07 -0.06 -0.01 0.05 -0.04 -0.04 0.47 0.04 0.01 0.36 -0.37 0.06 0.42 0.03 0.01 -0.13 0.15 0.07 0.00 -0.00 -0.02 0.01 -0.01 -0.03 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.03 -0.01 0.04 0.01 0.01 -0.01 -0.05 -0.08 -0.01 -0.21 -0.11 -0.07 0.04 -0.15 0.01 -0.02 -0.03 -0.01 -0.02 0.04 0.03 0.01 -0.02 -0.01 -0.05 -0.11 -0.02 -0.15 -0.12 0.03 0.22 -0.16 0.01 -0.08 -0.08 -0.01 -0.01 0.14 0.02 -0.01 0.14 0.00 0.14 0.13 -0.00 0.01 -0.04 -0.01 0.00 -0.01 -0.03 -0.00 -0.00 -0.01 -0.07 0.19 0.02 -0.05 0.15 0.02 0.21 0.21 0.00 0.18 -0.05 -0.03 0.26 0.23 0.01 0.00 -0.08 -0.19 0.00 -0.02 -0.04 0.00 -0.01 -0.04 -0.01 0.00 -0.02 -0.02 0.03 -0.06 0.05 -0.00 0.07 0.01 0.05 -0.02 -0.12 0.21 -0.00 0.16 0.29 0.15 -0.25 0.38 -0.05 -0.00 -0.00 -0.01 -0.00 0.04 0.33 0.33 0.14 0.02 0.00 -0.09 -0.21 -0.15 -0.10 0.03 -0.10 0.03 0.02 0.06 -0.00 0.06 0.01 -0.01 0.13 0.00 -0.03 -0.10 -0.06 0.01 -0.04 0.00 -0.01 -0.04 0.01 0.01 0.01 -0.13 0.07 -0.16 0.07 -0.07 -0.01 -0.02 -0.02 -0.09 -0.12 -0.17 -0.10 -0.07 0.09 -0.11 -0.07 0.12 -0.10 0.07 0.04 -0.16 0.00 -0.14 -0.15 -0.12 0.11 0.20 -0.12 -0.06 -0.00 -0.24 0.14 -0.28 -0.16 0.10 -0.12 -0.12 0.09 0.01 0.05 -0.06 -0.01 0.01 -0.10 -0.07 0.14 -0.14 0.01 -0.02 0.04 -0.01 -0.04 0.09 -0.01 -0.00 -0.09 -0.04 -0.05 -0.02 0.03 -0.03 -0.04 0.12 -0.09 -0.02 0.02 0.11 -0.01 -0.04 0.00 0.08 -0.00 -0.04 0.02 -0.02 0.02 0.10 -0.01 -0.00 -0.06 0.03 0.02 -0.05 -0.11 0.02 -0.01 0.01 0.13 -0.06 -0.02 -0.11 0.05 -0.12 0.03 0.10 -0.01 0.03 0.08 -0.02 0.04 0.13 -0.01 0.07 -0.18 0.78 0.03 -0.04 -0.12 0.04 -0.06 -0.16 0.01 0.03 -0.07 0.05 -0.02 0.03 0.06 -0.02 0.04 0.02 0.01 -0.05 0.12 -0.10 -0.04 0.08 -0.08 -0.04 0.20 -0.08 -0.03 -0.13 0.03 0.01 -0.16 0.03 0.02 0.21 -0.13 -0.02 -0.11 0.19 0.02 0.18 0.05 0.22 0.21 -0.01 0.01 -0.02 0.03 0.03 -0.12 -0.12 -0.02 -0.00 -0.02 -0.01 -0.02 -0.17 0.00 0.05 0.08 -0.01 0.05 -0.08 -0.20 -0.02 0.03 -0.09 -0.03 0.03 0.01 0.13 -0.07 0.09 0.02 -0.11 0.02 -0.00 -0.26 0.00 0.03 -0.15 0.02 -0.01 0.12 -0.36 0.07 -0.13 -0.36 0.02 -0.05 -0.22 -0.07 0.07 -0.12 0.07 -0.06 0.05 -0.02 -0.00 -0.14 -0.03 -0.02 -0.20 -0.03 0.02 0.00 -0.03 0.03 0.03 -0.04 0.04 -0.00 -0.00 -0.02 0.01 0.00 -0.04 0.02 0.02 0.03 0.02 0.02 0.02 -0.02 0.02 0.02 -0.04 0.07 -0.02 0.04 -0.04 0.03 -0.06 -0.02 -0.04 0.01 0.01 -0.00 -0.06 -0.01 -0.05 -0.01 -0.00 0.02 0.03 -0.01 0.02 0.03 -0.02 0.01 -0.02 -0.06 0.05 -0.02 0.05 -0.01 -0.18 -0.03 -0.08 -0.02 -0.01 -0.05 -0.04 0.01 -0.02 -0.02 -0.13 -0.14 0.92 -0.01 0.00 0.02 -0.02 0.03 0.05 -0.02 0.01 0.03 -0.03 0.01 -0.02 -0.04 0.02 -0.04 -0.02 -0.00 0.01 -0.09 0.01 -0.04 -0.04 0.06 0.00 -0.04 0.09 -0.06 -0.02 -0.11 0.13 -0.11 0.00 -0.09 0.07 -0.12 0.21 0.10 0.07 -0.13 0.01 0.07 -0.13 -0.02 -0.03 -0.01 0.08 -0.01 -0.00 -0.11 0.08 -0.19 -0.08 0.07 0.06 0.06 0.07 0.02 -0.02 -0.03 0.02 -0.02 0.06 0.07 -0.09 0.05 -0.13 0.12 -0.04 0.00 -0.10 0.07 0.23 0.24 0.41 0.11 0.11 -0.15 0.17 0.11 -0.06 0.11 0.12 -0.03 -0.03 -0.00 0.01 -0.08 -0.01 0.04 -0.05 -0.10 0.21 0.14 -0.15 0.06 -0.15 -0.18 0.08 -0.19 -0.10 -0.01 0.06 0.14 -0.06 0.00 0.07 -0.06 -0.00 0.15 -0.07 0.01 -0.02 -0.12 -0.07 -0.16 0.03 -0.01 -0.03 0.14 -0.06 0.05 0.13 0.07 0.11 -0.09 -0.07 0.03 -0.03 -0.00 0.07 0.00 0.03 -0.18 0.04 0.23 -0.09 0.06 -0.05 0.04 0.00 -0.01 -0.01 -0.00 -0.03 -0.02 0.04 0.08 0.04 -0.01 0.07 0.11 -0.04 0.00 -0.05 0.06 -0.31 0.09 -0.17 -0.13 0.10 -0.26 -0.20 0.26 0.42 -0.11 0.12 0.01 -0.12 -0.03 0.05 0.17 -0.03 0.05 0.18 0.04 -0.12 0.01 0.09 -0.06 0.14 0.01 -0.02 -0.01 0.03 -0.06 0.02 0.12 -0.06 -0.01 0.05 -0.06 -0.01 0.16 -0.07 0.00 -0.05 0.00 0.06 0.11 -0.12 -0.17 0.05 -0.10 0.08 -0.07 -0.01 -0.03 0.04 0.09 0.00 -0.06 0.01 -0.02 -0.02 -0.03 0.00 0.07 0.04 0.30 0.05 0.02 -0.05 0.04 0.08 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 -0.02 -0.04 0.02 -0.08 -0.03 0.01 0.00 0.00 0.07 -0.48 -0.07 -0.32 -0.17 0.04 0.09 -0.25 0.14 0.46 -0.16 -0.01 0.00 -0.13 0.02 -0.02 -0.10 0.01 -0.02 -0.09 -0.05 0.11 0.03 -0.04 0.02 -0.07 -0.02 0.02 -0.04 -0.04 0.04 -0.08 -0.03 0.03 0.01 0.01 0.02 0.00 -0.06 0.02 0.01 0.15 0.12 0.07 -0.15 0.22 -0.15 -0.08 -0.12 0.05 0.20 -0.11 -0.11 -0.21 0.02 0.01 0.13 -0.01 -0.00 0.01 0.05 0.01 -0.12 -0.09 0.18 -0.07 -0.07 -0.03 -0.08 -0.18 -0.01 0.02 0.05 0.00 0.00 -0.02 -0.03 0.01 -0.01 0.03 0.02 -0.00 0.00 0.06 -0.10 -0.32 -0.18 -0.44 -0.10 -0.09 -0.15 -0.18 -0.03 0.06 -0.11 0.02 0.08 -0.14 0.01 0.01 -0.04 0.04 -0.05 -0.13 0.01 0.10 0.02 -0.12 0.06 -0.10 -0.08 0.04 -0.00 0.01 -0.01 0.25 0.03 -0.03 -0.00 -0.04 -0.02 0.01 0.05 -0.02 -0.00 0.02 -0.10 -0.06 -0.04 0.35 -0.03 0.02 -0.11 0.13 -0.15 0.06 0.07 0.06 -0.16 -0.08 -0.01 0.06 -0.02 -0.02 -0.03 -0.02 0.17 -0.04 0.01 0.10 -0.13 -0.01 0.02 0.02 0.00 0.07 -0.01 0.08 -0.05 0.10 0.13 -0.04 0.03 -0.09 -0.08 0.01 -0.00 0.14 -0.13 -0.14 -0.22 -0.22 -0.00 -0.07 0.46 -0.03 -0.22 -0.13 -0.05 -0.08 0.01 -0.04 -0.03 0.08 0.04 -0.02 0.06 0.02 -0.08 0.18 0.17 0.04 -0.02 0.00 0.03 -0.00 -0.06 -0.05 0.03 -0.24 -0.07 0.06 0.02 0.02 0.04 0.01 -0.16 0.05 0.00 -0.02 -0.01 0.02 0.02 -0.02 0.05 -0.00 0.03 -0.03 0.02 -0.00 -0.01 -0.00 0.02 0.01 0.05 -0.01 -0.15 0.01 0.07 -0.09 0.01 0.00 -0.08 -0.05 -0.05 -0.06 0.00 0.04 -0.00 -0.06 -0.03 0.47 0.01 -0.02 -0.03 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.06 -0.01 -0.72 0.00 0.01 -0.02 0.00 0.05 -0.04 -0.00 0.06 -0.02 0.03 0.12 -0.35 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.02 -0.05 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.03 0.15 -0.04 0.04 -0.09 -0.02 0.05 -0.02 -0.03 0.03 0.05 0.02 -0.03 0.09 -0.05 0.00 0.00 -0.04 0.04 -0.09 0.01 0.04 0.02 -0.04 -0.01 0.12 -0.17 0.02 0.03 0.27 0.05 0.03 0.00 0.01 -0.21 -0.18 -0.00 0.01 0.09 -0.00 -0.17 0.03 -0.10 -0.01 0.03 0.04 -0.03 0.02 -0.05 0.03 0.03 0.01 -0.26 -0.16 0.08 -0.06 0.04 0.00 -0.01 0.21 0.00 -0.05 0.03 -0.00 0.16 0.21 -0.03 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.02 0.07 0.06 0.02 -0.00 -0.01 0.02 -0.00 -0.02 -0.03 0.03 -0.15 0.11 -0.23 -0.05 -0.45 -0.13 -0.03 0.38 -0.18 -0.00 0.22 0.11 -0.08 -0.01 -0.16 0.05 -0.01 -0.10 0.09 -0.22 0.03 0.09 -0.00 -0.08 -0.02 -0.04 0.02 -0.03 -0.01 -0.07 -0.03 -0.13 0.04 -0.02 -0.01 0.20 -0.02 -0.06 -0.15 -0.00 0.00 -0.02 0.10 -0.03 0.07 0.09 -0.07 0.04 -0.12 0.05 -0.02 -0.00 -0.01 0.20 -0.03 0.16 0.04 -0.02 0.02 -0.57 0.00 0.16 0.01 0.03 -0.01 -0.06 -0.05 -0.02 0.06 0.02 -0.02 0.06 0.03 -0.05 0.17 0.14 0.04 -0.00 -0.04 0.02 0.00 -0.09 -0.07 0.09 -0.38 0.04 0.04 0.01 0.15 0.02 0.02 -0.05 0.03 0.01 0.16 -0.12 0.26 -0.00 0.08 -0.02 -0.08 0.21 -0.18 -0.18 0.05 0.10 -0.02 0.00 -0.05 -0.00 0.00 0.02 -0.00 -0.01 0.01 -0.00 -0.00 -0.03 0.00 -0.01 0.08 0.01 -0.02 -0.00 0.00 0.01 -0.07 0.06 -0.14 -0.19 -0.11 0.06 -0.19 -0.00 -0.00 0.00 0.05 0.00 -0.33 -0.04 -0.05 0.01 -0.01 0.06 0.00 -0.05 -0.06 -0.01 0.01 -0.01 0.02 0.04 -0.12 -0.04 0.06 -0.13 -0.04 0.18 -0.39 -0.31 -0.01 0.02 -0.11 -0.02 0.03 -0.15 -0.11 0.08 -0.36 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.01 0.02 -0.02 -0.00 -0.03 -0.01 0.02 -0.01 -0.01 0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.08 0.01 -0.02 -0.18 0.00 0.03 0.01 0.00 -0.01 0.10 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.09 0.96 -0.00 0.01 0.00 0.00 0.04 0.00 0.01 0.05 0.00 -0.02 0.01 0.03 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.07 -0.05 0.01 0.17 0.14 -0.02 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.06 -0.14 -0.03 0.01 0.10 0.00 0.04 0.11 0.02 0.08 0.28 -0.03 -0.02 -0.27 -0.00 -0.14 -0.04 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.03 0.00 -0.04 0.33 0.20 -0.14 -0.37 0.01 -0.05 -0.19 0.00 -0.14 -0.37 -0.01 0.13 0.03 -0.03 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.03 0.01 -0.00 0.04 0.12 -0.15 -0.02 -0.28 -0.07 -0.01 0.24 -0.11 0.01 0.03 0.02 -0.00 -0.17 -0.04 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.09 -0.12 -0.02 0.12 0.13 0.02 0.04 -0.05 -0.01 0.23 0.04 0.03 -0.02 0.06 0.00 0.09 -0.14 -0.00 0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.20 0.08 0.00 0.31 0.01 -0.06 0.11 0.15 -0.02 0.02 -0.11 -0.00 0.11 0.16 0.02 0.23 0.08 -0.03 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.00 -0.00 -0.01 -0.07 -0.19 -0.04 -0.66 -0.06 -0.04 0.15 -0.14 0.02 -0.03 -0.01 0.00 0.16 0.10 -0.00 0.01 -0.03 -0.03 0.04 -0.03 0.08 -0.00 0.00 0.01 0.00 0.01 0.00 0.04 -0.00 0.00 -0.09 -0.05 0.00 0.02 -0.06 -0.00 -0.16 0.04 -0.01 0.02 -0.01 -0.00 -0.02 0.03 0.02 -0.02 0.01 -0.09 -0.05 0.00 -0.00 0.10 -0.10 -0.01 0.31 0.39 -0.06 -0.02 -0.63 0.02 0.31 0.33 0.09 0.06 -0.01 0.01 -0.02 0.02 0.02 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.00 -0.06 -0.00 0.02 -0.01 -0.01 0.00 0.04 -0.02 -0.00 0.00 -0.06 0.00 0.00 -0.04 -0.01 0.00 -0.06 0.05 -0.12 -0.06 -0.03 0.01 -0.11 0.21 0.36 0.20 -0.10 0.31 0.01 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.01 0.02 -0.01 0.01 0.00 0.04 -0.01 -0.02 0.01 -0.00 -0.00 0.11 -0.29 -0.20 -0.05 0.06 -0.32 -0.00 0.00 -0.00 -0.05 0.04 -0.06 -0.07 -0.01 0.03 0.01 0.15 0.03 -0.08 -0.17 0.00 -0.00 0.01 -0.01 0.12 -0.05 -0.11 0.01 -0.18 -0.17 -0.08 0.25 0.08 -0.10 0.00 -0.24 -0.06 0.11 -0.13 -0.03 -0.02 0.22 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.02 -0.01 0.02 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.14 0.01 0.01 0.02 -0.00 0.00 0.16 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.03 0.01 0.00 0.00 0.05 -0.02 0.14 -0.02 -0.60 -0.17 0.01 0.01 -0.34 0.03 0.63 -0.17 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.08 0.06 -0.00 -0.05 0.13 0.23 -0.14 0.08 -0.23 0.04 -0.06 -0.06 0.01 0.02 0.00 0.02 0.00 0.00 0.03 0.03 -0.03 -0.04 -0.05 -0.00 -0.12 -0.02 0.03 0.03 -0.01 -0.01 0.08 -0.19 -0.12 0.04 -0.05 0.24 -0.02 -0.01 0.00 -0.15 -0.01 0.05 0.19 0.02 -0.10 -0.02 -0.49 -0.08 0.21 0.31 0.03 -0.01 0.02 0.01 0.10 -0.11 -0.16 0.01 -0.12 -0.15 -0.07 0.16 0.06 0.09 -0.01 0.19 0.07 -0.09 0.14 0.03 0.01 -0.14 -0.04 0.02 0.00 0.02 0.01 -0.00 -0.04 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.02 -0.00 -0.01 0.01 0.03 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.08 -0.01 -0.19 0.01 -0.01 -0.04 -0.14 0.01 0.19 0.02 0.02 -0.01 0.09 -0.02 -0.18 0.08 0.00 0.01 -0.03 -0.01 0.00 -0.00 0.02 0.20 -0.01 0.01 0.75 -0.19 -0.03 0.09 0.23 0.00 0.00 0.04 0.03 0.09 0.11 0.03 -0.16 -0.02 -0.01 0.01 -0.01 -0.03 -0.00 -0.02 -0.02 -0.01 0.04 0.02 0.01 -0.00 0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 0.14 -0.02 -0.01 0.17 -0.02 -0.00 0.20 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.06 -0.03 -0.02 -0.00 -0.00 0.01 -0.00 0.02 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.14 0.08 -0.02 0.01 -0.03 -0.02 0.01 0.00 0.08 -0.01 -0.03 -0.00 -0.02 0.01 -0.02 0.09 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.02 0.69 0.02 0.19 -0.21 0.04 0.31 -0.49 -0.13 0.21 -0.01 0.01 0.01 -0.09 -0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.04 -0.00 -0.07 0.10 0.03 0.18 0.07 0.01 0.03 -0.04 0.00 -0.09 -0.03 -0.00 0.03 -0.03 -0.01 -0.01 0.03 -0.00 0.01 0.01 -0.02 0.08 -0.05 -0.04 -0.33 0.10 0.01 0.15 0.06 -0.07 -0.01 -0.37 0.01 0.16 0.06 0.07 -0.45 0.33 0.04 -0.02 0.00 0.05 -0.01 0.04 0.07 0.03 -0.10 -0.06 -0.05 -0.02 -0.01 -0.05 0.03 -0.09 0.01 -0.05 0.10 0.14 0.17 0.08 0.24 0.03 0.11 -0.28 0.09 0.02 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.06 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.13 -0.02 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.04 0.29 -0.55 0.17 0.00 0.68 0.04 0.31 -0.03 -0.00 0.02 0.00 0.02 0.00 0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.06 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.13 -0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.05 0.55 0.38 0.36 -0.43 -0.33 0.30 0.09 0.01 -0.01 0.01 -0.02 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.01 0.03 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.03 -0.07 -0.01 0.09 0.11 0.01 -0.09 -0.04 -0.00 0.01 0.03 0.00 0.04 0.02 0.00 -0.00 -0.01 -0.00 0.01 -0.03 0.03 -0.03 0.01 0.01 -0.06 -0.13 -0.00 0.15 -0.02 -0.01 -0.07 -0.02 0.03 0.01 0.16 -0.00 -0.07 -0.02 -0.04 -0.11 0.25 0.03 0.05 -0.01 -0.14 -0.00 -0.04 -0.14 -0.08 0.19 0.14 0.09 -0.03 0.10 0.07 -0.05 0.02 -0.03 0.02 -0.18 -0.23 0.32 0.08 0.50 0.06 0.03 -0.39 0.23 -0.12 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.00 0.03 -0.09 0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 0.02 0.00 -0.03 -0.02 -0.00 0.04 0.02 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.07 0.12 -0.00 0.00 -0.01 0.02 0.03 0.00 -0.09 0.02 0.00 0.02 0.01 -0.01 -0.00 -0.06 0.00 0.03 0.00 0.01 -0.02 -0.03 -0.01 0.13 -0.02 -0.41 -0.01 -0.11 -0.44 -0.22 0.55 0.41 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.06 -0.07 -0.02 -0.12 -0.01 -0.01 0.10 -0.05 0.03 0.01 0.00 0.00 0.02 0.00 0.00 -0.00 0.00 -0.01 -0.09 0.03 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.01 0.00 -0.03 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.13 -0.04 -0.02 -0.02 -0.02 -0.00 0.07 -0.02 0.00 -0.02 -0.00 0.01 0.00 0.04 0.00 -0.02 -0.01 -0.01 0.03 0.01 0.00 0.02 -0.02 -0.05 -0.01 -0.00 -0.04 -0.03 0.05 0.04 -0.37 0.07 -0.31 -0.32 0.19 -0.15 0.14 -0.13 0.70 -0.04 0.05 0.01 0.08 0.01 0.00 -0.06 0.03 -0.02 0.00 -0.00 -0.00 0.08 0.02 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.02 -0.00 -0.10 0.04 -0.00 -0.16 -0.09 -0.01 -0.02 0.02 0.00 0.05 0.02 0.00 0.21 -0.12 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.09 0.07 0.01 -0.26 0.10 -0.02 -0.09 0.02 0.07 0.01 0.23 -0.01 -0.10 0.02 -0.07 -0.67 0.39 -0.01 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.02 0.03 -0.10 -0.06 -0.25 -0.03 -0.03 0.15 -0.04 0.07 0.16 -0.33 -0.23 -0.02 0.03 0.00 -0.01 0.02 0.09 -0.07 0.04 0.01 -0.24 0.56 0.36 0.01 0.01 0.00 -0.02 0.00 -0.00 0.08 0.09 0.01 -0.02 -0.05 0.00 -0.03 -0.01 -0.00 0.02 -0.02 -0.00 0.01 -0.02 -0.01 0.04 -0.00 0.03 0.01 0.01 0.00 -0.03 -0.03 -0.04 0.02 -0.07 -0.05 0.01 -0.21 0.01 0.03 -0.07 0.05 -0.08 0.04 -0.00 -0.00 0.07 0.11 -0.06 0.05 0.11 -0.02 0.04 0.03 -0.20 0.08 -0.17 -0.14 0.03 -0.21 0.01 -0.06 -0.14 0.00 -0.02 -0.01 -0.03 -0.01 -0.00 0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.07 0.00 0.03 0.02 0.00 -0.02 -0.10 0.00 -0.03 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.40 0.19 -0.01 0.19 0.44 0.16 -0.13 0.51 -0.03 0.16 0.42 -0.16 0.10 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.01 0.02 0.05 0.01 0.01 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.03 0.14 0.00 -0.08 -0.03 -0.00 -0.00 -0.12 -0.00 0.05 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 0.01 0.67 -0.31 0.01 -0.05 0.31 0.23 -0.06 0.15 -0.00 -0.05 0.30 -0.23 -0.15 0.09 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 0.01 -0.00 -0.01 0.03 -0.09 -0.02 -0.06 -0.15 -0.05 -0.05 -0.12 0.05 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.01 -0.01 -0.01 0.00 0.03 0.00 -0.02 -0.01 -0.00 -0.00 -0.01 0.00 0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.11 0.03 -0.01 0.12 -0.06 -0.00 0.03 0.01 -0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.18 0.11 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.30 -0.14 0.11 0.56 0.25 0.15 0.52 -0.36 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.05 0.02 -0.00 -0.05 -0.01 0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 0.17 -0.06 -0.00 0.51 -0.17 -0.34 -0.12 0.41 -0.11 0.37 -0.25 0.34 -0.09 0.06 0.00 0.01 0.04 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 0.01 -0.03 0.03 0.02 0.01 0.04 -0.00 -0.01 0.03 -0.02 -0.06 -0.03 -0.06 -0.03 -0.08 -0.07 0.04 0.02 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.02 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.04 -0.03 0.02 -0.07 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.00 0.01 -0.14 -0.29 0.13 -0.10 -0.19 0.18 -0.25 -0.11 0.20 -0.26 0.37 0.24 0.03 0.42 -0.02 -0.08 0.48 -0.01 0.02 0.00 -0.00 0.00 0.03 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.03 -0.01 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.05 -0.06 -0.02 0.01 -0.04 0.00 -0.00 -0.00 -0.03 0.01 0.00 -0.00 0.03 0.02 0.01 -0.03 -0.05 -0.06 0.00 -0.03 0.02 -0.01 -0.00 0.00 0.26 0.40 -0.21 0.18 0.40 -0.17 0.45 0.19 0.13 -0.15 0.22 0.15 0.01 0.24 -0.01 -0.05 0.29 -0.01 0.02 0.00 -0.00 0.00 0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 -0.05 0.04 -0.01 -0.00 0.06 -0.01 -0.03 -0.01 0.05 -0.02 0.03 -0.03 0.03 0.12 -0.07 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 -0.00 -0.02 0.00 0.00 -0.02 -0.41 0.40 -0.07 -0.12 0.07 0.68 0.15 -0.32 0.15 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.05 0.00 0.00 0.00 0.03 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.29 -0.23 0.00 -0.03 0.07 0.64 0.40 0.20 0.09 -0.01 0.01 0.00 -0.01 0.07 0.21 -0.10 0.06 -0.23 -0.29 -0.13 -0.02 0.08 -0.02 0.05 -0.04 0.02 0.00 0.02 0.09 0.05 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.01 -0.04 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.13 0.11 0.00 0.02 -0.04 -0.30 -0.20 -0.09 -0.05 0.01 -0.01 -0.00 -0.02 0.04 0.22 -0.08 0.04 -0.32 -0.35 -0.20 -0.05 0.36 -0.02 0.11 -0.28 0.11 -0.11 0.09 0.48 0.12 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.04 -0.00 -0.01 -0.01 -0.04 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.07 -0.06 -0.00 -0.01 0.03 0.18 0.13 0.06 0.03 -0.01 0.01 0.00 0.01 -0.09 -0.25 0.13 -0.07 0.38 0.40 0.24 0.06 0.31 -0.02 0.09 -0.32 0.12 -0.13 0.09 0.48 0.06 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.00 -0.00 -0.00 0.22 0.59 -0.30 -0.49 0.32 -0.07 0.29 -0.20 -0.08 0.08 0.06 -0.05 0.03 -0.05 -0.08 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.05 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.03 -0.10 0.03 0.08 -0.05 0.03 -0.02 0.04 0.01 0.45 0.35 -0.27 0.36 -0.38 -0.39 -0.04 -0.10 0.36 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.06 -0.02 -0.00 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.05 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.05 -0.00 -0.07 0.04 -0.00 -0.03 0.02 0.02 0.02 -0.05 -0.01 -0.04 0.01 -0.03 -0.21 0.14 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.35 -0.46 -0.34 0.16 0.08 -0.01 -0.34 -0.33 0.46 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.13 0.11 0.01 -0.02 0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.10 -0.08 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.00 0.02 -0.02 -0.02 -0.01 0.05 0.01 0.03 -0.02 0.02 0.64 -0.35 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.32 -0.11 0.39 0.07 -0.13 -0.25 -0.14 0.20 -0.00 -0.01 0.00 -0.01 0.02 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.13 -0.20 -0.03 -0.01 -0.04 -0.01 0.26 -0.32 0.01 -0.32 0.22 -0.02 -0.01 0.08 -0.00 0.26 0.32 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.21 0.07 -0.00 -0.15 0.15 0.12 0.08 -0.39 0.01 -0.13 0.13 -0.12 0.23 -0.18 0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.05 0.06 -0.01 -0.14 -0.05 -0.02 -0.06 0.09 -0.02 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.13 -0.23 -0.03 -0.04 -0.04 -0.01 -0.21 0.28 -0.01 0.21 -0.25 0.01 0.02 -0.05 0.00 0.19 0.43 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 0.00 -0.51 -0.02 -0.01 0.00 -0.15 -0.05 -0.02 0.08 0.02 0.02 -0.13 0.06 0.23 -0.20 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.06 -0.04 -0.15 -0.06 -0.01 -0.08 0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.32 -0.27 0.74 -0.10 0.36 -0.08 -0.12 -0.20 -0.27 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.26 0.26 -0.53 0.31 0.05 0.01 -0.30 0.28 0.56 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.04 0.00 -0.02 0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.01 0.01 -0.03 -0.04 0.00 -0.00 0.01 -0.03 0.12 -0.48 -0.36 0.33 0.55 -0.19 -0.40 0.07 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.04 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.57 -0.13 0.12 -0.40 -0.54 0.06 -0.03 0.17 -0.38 -0.01 0.04 0.03 -0.02 -0.04 0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.31 -0.30 0.58 -0.03 -0.01 -0.02 -0.31 0.29 0.54 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.19 0.16 -0.43 -0.15 0.51 -0.08 -0.23 -0.41 -0.48 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.15 0.55 0.43 0.35 0.56 -0.20 0.07 -0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.09 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.67 -0.17 0.15 0.40 0.55 -0.07 -0.03 0.03 -0.09 -0.00 0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.06 -0.21 0.71 -0.13 0.22 0.37 0.48 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 0.02 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.05 -0.26 -0.19 0.11 0.20 -0.06 0.90 -0.16 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.33 -0.07 0.06 -0.15 -0.17 0.01 0.08 -0.37 0.82 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.09 -0.09 0.19 0.93 0.18 0.02 0.08 -0.08 -0.16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.35 0.93 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.06 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.83 0.19 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.97376 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 223.06096 1636.92110 6026.05587 6247.40297 0.9998 -0.02014 8.5E-4 0.02013 0.99975 0.01003 -0.00105 -0.01001 0.99995 asymmetric 1 0.05291 0.01437 0.01386 1.10252 0.29949 0.28888 580002.2 22.29 45.85 67.75 78.64 91.27 108.94 135.37 153.31 163.75 176.32 203.65 243.04 273.21 305.75 332.84 408.44 452.99 456.27 504.58 572.97 578.75 598.57 699.86 721.03 735.33 768.21 1031.79 1082.60 1101.60 1134.52 1203.79 1266.81 1289.22 1404.48 1499.42 1526.85 1536.68 1546.75 1581.47 1649.74 1665.80 1685.92 1690.28 1709.11 1719.65 1723.64 1806.74 1866.22 2006.79 2070.46 2091.70 2107.96 2121.12 2122.52 2127.11 2143.15 2147.76 2148.01 2158.09 2160.37 2168.97 2223.21 2414.83 2489.12 4347.65 4353.89 4368.18 4373.20 4424.38 4444.02 4478.79 4484.56 4498.07 4526.56 4530.67 4553.17 4574.46 5235.66 0.220911 0.238907 0.239851 0.171858 -1047.514875 -1047.496880 -1047.495935 -1047.563928 149.916 60.271 143.104 0.000 0.000 0.000 0.889 2.981 42.109 0.889 2.981 32.488 148.139 54.310 68.506 1 0.593 1.986 7.142 2 0.594 1.983 5.710 3 0.595 1.979 4.936 4 0.596 1.976 4.641 5 0.597 1.972 4.347 6 0.599 1.965 3.999 7 0.603 1.953 3.573 8 0.605 1.944 3.331 9 0.607 1.938 3.203 10 0.610 1.930 3.060 11 0.615 1.912 2.783 12 0.625 1.881 2.447 13 0.633 1.854 2.229 14 0.644 1.822 2.022 15 0.653 1.793 1.869 16 0.682 1.704 1.510 17 0.702 1.645 1.337 18 0.704 1.641 1.325 19 0.728 1.574 1.163 20 0.765 1.474 0.969 21 0.768 1.465 0.954 22 0.779 1.435 0.906 23 0.842 1.280 0.693 24 0.857 1.247 0.655 25 0.866 1.225 0.631 26 0.889 1.175 0.578 0.893128e-79 -79.049086 -182.017248 0.365519e+23 22.562909 51.953019 0.242716e-93 -93.614901 -215.556276 1 0.133739e+02 1.126257 2.593304 2 0.649680e+01 0.812700 1.871310 3 0.439152e+01 0.642615 1.479675 4 0.378055e+01 0.577555 1.329870 5 0.325402e+01 0.512421 1.179892 6 0.272160e+01 0.434824 1.001219 7 0.218374e+01 0.339202 0.781041 8 0.192351e+01 0.284095 0.654153 9 0.179804e+01 0.254800 0.586700 10 0.166661e+01 0.221835 0.510794 11 0.143596e+01 0.157142 0.361833 12 0.119345e+01 0.076804 0.176849 13 0.105401e+01 0.022846 0.052604 14 0.933700e+00 -0.029793 -0.068600 15 0.850898e+00 -0.070123 -0.161463 16 0.675876e+00 -0.170133 -0.391746 17 0.598897e+00 -0.222648 -0.512666 18 0.593783e+00 -0.226373 -0.521242 19 0.525843e+00 -0.279144 -0.642753 20 0.448146e+00 -0.348581 -0.802637 21 0.442368e+00 -0.354216 -0.815613 22 0.423336e+00 -0.373315 -0.859589 23 0.341923e+00 -0.466072 -1.073170 24 0.327625e+00 -0.484623 -1.115887 25 0.318404e+00 -0.497022 -1.144435 26 0.298429e+00 -0.525160 -1.209225 0.993332e+08 7.997094 18.413990 1 0.138832e+02 1.142490 2.630681 2 0.701601e+01 0.846090 1.948195 3 0.491989e+01 0.691956 1.593286 4 0.431347e+01 0.634827 1.461743 5 0.379221e+01 0.578893 1.332950 6 0.326715e+01 0.514168 1.183917 7 0.274025e+01 0.437791 1.008051 8 0.248743e+01 0.395752 0.911252 9 0.236627e+01 0.374064 0.861315 10 0.224000e+01 0.350248 0.806476 11 0.202052e+01 0.305463 0.703355 12 0.179396e+01 0.253812 0.584424 13 0.166659e+01 0.221830 0.510782 14 0.155915e+01 0.192887 0.444140 15 0.148693e+01 0.172290 0.396712 16 0.134072e+01 0.127338 0.293206 17 0.128018e+01 0.107270 0.246999 18 0.127626e+01 0.105939 0.243933 19 0.122561e+01 0.088353 0.203439 20 0.117144e+01 0.068721 0.158236 21 0.116760e+01 0.067294 0.154950 22 0.115514e+01 0.062636 0.144225 23 0.110573e+01 0.043650 0.100508 24 0.109778e+01 0.040514 0.093288 25 0.109277e+01 0.038530 0.088719 26 0.108229e+01 0.034343 0.079078 0.100000e+01 0.000000 0.000000 0.130945e+09 8.117089 18.690289 0.281013e+07 6.448726 14.848740 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3976 0.7660 0.3942 2.5477 -83.0327 -94.6664 -84.2049 -17.7768 -0.1936 -1.0009 4.2686 -7.3651 3.0965 -17.7768 -0.1936 -1.0009 -42.0407 3.8850 12.6056 6.6858 -44.5594 -19.2744 -32.8240 7.1447 1.9087 1.7238 -3603.4735 -778.5074 -571.9367 -219.1017 59.3425 -45.2284 -9.7276 -15.5281 -2.0698 -788.9992 -678.4180 -242.2333 0.2632 -7.8305 -4.5264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1047.7357864 5.05E-9 2.547E-6 0.2209112 0.2389069 -1047.4968796 -1047.4959354 -1047.5639285 2.5466284,-3.8439821,1.2973537,12.5527627,4.749016,-2.5167 C01 [X(C7H14N1O5P1)] -0.9301262 -0.239497 -0.2866478 3.0763091 0.1259542 -0.3066818 -0.8958373 1.9585195 -0.3727922 -0.0145818 -0.0052406 2.4769543 -2.4336382 0.260324 0.0148697 0.9495898 -0.8524271 -0.0355797 0.2878798 -0.1201568 -0.4795299 -0.6712391 -0.0053781 -0.140705 0.162104 -0.6053259 0.1049076 -0.3276981 0.1538434 -1.6783037 -1.4390866 -0.393969 0.4418778 -0.4444328 -0.7565419 0.3780648 0.3351152 0.258958 -0.9300751 -0.8971887 -0.0264797 -0.0016342 0.1309065 -0.7851591 -0.1291623 0.0109661 -0.2056862 -0.91097 -0.9916757 0.221458 0.1143902 0.1330007 -0.9832627 -0.2912834 0.0854369 -0.2995233 -0.5050651 -0.9017579 -0.3860155 -0.2260653 -0.5336836 -0.9386612 -0.2271509 -0.1821652 -0.1176903 -0.4547146 1.9656582 -0.099278 0.0421124 0.2354176 0.6607475 0.2310005 0.0322734 0.2287489 0.087434 -1.030081 -0.1207743 -0.0622387 -0.4366906 -0.3117468 -0.0515123 -0.1463207 -0.0239056 -0.1978081 -0.1928358 -0.0039875 -0.0054244 0.0728113 -0.1542625 -0.101222 0.0095442 -0.111818 0.1033994 1.8340287 0.2906489 0.1185661 0.3160677 1.4539912 0.5696727 0.111782 0.5607523 0.5009145 0.3621904 0.0084026 0.1768063 0.0537158 0.2682837 0.2733127 0.1875923 0.0474775 0.8209964 0.433676 0.11725 -0.1597842 0.2462575 0.4597351 -0.2624737 -0.4247242 -0.2910499 0.6334392 0.6315042 0.1016 0.1123463 0.0279535 0.2546192 -0.0203352 0.0224959 -0.0831357 0.2034264 0.0833807 -0.023827 -0.0074983 0.0128988 0.0233604 -0.0445255 -0.0148475 -0.0512502 0.1279888 0.0648281 -0.0589853 0.0564821 -0.0783913 -0.0299318 0.0232008 0.0583282 0.0767568 0.0059335 0.0919986 0.0851015 0.0225008 0.0554977 0.1023238 0.0059662 0.0106144 0.0012359 0.0857543 0.0635766 -0.0064147 -0.0798841 -0.0305097 0.0303985 0.0029001 -0.0964688 -0.0509643 -0.0723222 0.078761 -0.0058573 0.0144514 0.0296492 0.2176151 -0.0349299 0.0152606 -0.0739889 0.2343843 -0.0825207 -0.0459284 -0.0516375 -0.0525665 0.060837 -0.0577593 0.0292797 -0.0014516 0.0206167 -0.0083389 0.0875609 0.0171693 0.0553092 -0.0315178 -0.0957454 -0.0048544 -0.0011177 0.0134109 0.0805739 -0.026936 0.0050977 -0.0067139 -0.0003373 0.0915919 -0.0199516 0.0510594 -0.0674558 0.0797576 -0.0286603 -0.0336531 -0.0258287 0.0056888 -0.0664317 0.0537238 0.0020877 -0.0730573 0.0360829 0.0972221 -0.0013928 0.0293236 -0.0749521 0.0548977 0.0554301 0.0102218 0.0199878 -0.1143308 -0.0577621 0.0216468 -0.0354383 0.0687252 0.0391182 -0.0234242 0.0204445 0.0448365 -0.102047 -0.0477856 -0.0594879 0.0756373 0.0033076 0.1018432 -0.100025 0.0673543 -0.0514467 -0.0008156 -0.0286859 -0.0176422 -0.0939321 -0.1184117 -0.0414011 -0.0311919 -0.0312411 0.0881101 -0.0167699 -0.0287977 -0.0045872 0.0478847 0.0743852 -0.0441717 0.0805308 -0.0107203 -0.0468388 163.9097088|14.3049834|124.6164955|5.4479485|9.2896719|111.8244271 -0.000007515 0.000003126 -0.000006800 -0.000000349 -0.000002488 0.000004545 0.000002798 -0.000003209 0.000002090 0.000007259 0.000001537 0.000000607 0.000001108 0.000000993 0.000003195 0.000001757 -0.000004184 -0.000001664 -0.000001795 0.000003522 -0.000001511 0.000000806 -0.000000017 -0.000004208 0.000006794 0.000000671 -0.000000474 -0.000000296 -0.000001538 -0.000001308 -0.000009163 -0.000000172 0.000002341 -0.000001623 0.000002720 0.000000119 -0.000003065 -0.000001801 0.000002510 0.000007305 -0.000000766 -0.000000215 -0.000000026 -0.000000725 0.000000719 -0.000000687 0.000000283 -0.000001161 -0.000000228 0.000000924 0.000000257 -0.000001260 0.000000913 -0.000000144 0.000000099 -0.000001765 0.000001183 0.000000234 0.000000583 0.000000356 0.000000276 0.000001354 0.000000231 -0.000000501 0.000001240 0.000001523 0.000000540 0.000000267 -0.000000500 -0.000000080 0.000001069 -0.000000250 0.000000696 0.000001194 -0.000000728 -0.000002101 -0.000001217 -0.000000826 -0.000000193 -0.000001301 0.000000087 -0.000000789 -0.000001216 0.000000026 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7372,.601,.1739;-.899,-.782,-.0709;-1.7334,1.3498,-1.229;-3.2153,-.0022,.2415;-1.2811,1.4331,1.2987;3.4503,-.9957,-.3705;3.4483,1.0535,.5873;.4836,-.9419,-.1651;1.3335,.0371,.175;.7846,-2.3138,-.664;2.8131,-.054,.094;-2.1178,.6931,-2.458;-3.6396,-.7763,1.3854;4.8987,1.1318,.6405;.9205,.9596,.5647;.3151,-3.0471,-.001;1.8573,-2.4784,-.7117;.3459,-2.4467,-1.658;2.9039,1.7721,1.0367;-3.1563,.363,-2.3981;-1.4622,-.1581,-2.6532;-2.0028,1.4385,-3.242;-3.4744,-.214,2.3066;-3.0966,-1.7236,1.4165;-4.7028,-.9607,1.2464;5.3103,.4921,1.4281;5.1926,2.1651,.8278;5.3181,.8038,-.3115; Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7372,.601,.1739;-.899,-.782,-.0709;-1.7334,1.3498,-1.229;-3.2153,-.0022,.2415;-1.2811,1.4331,1.2987;3.4503,-.9957,-.3705;3.4484,1.0535,.5873;.4836,-.9419,-.1651;1.3335,.0371,.175;.7846,-2.3138,-.664;2.8131,-.054,.094;-2.1178,.6931,-2.458;-3.6396,-.7763,1.3854;4.8987,1.1318,.6405;.9205,.9596,.5647;.3151,-3.0471,-.001;1.8573,-2.4784,-.7117;.3459,-2.4467,-1.658;2.9039,1.7721,1.0367;-3.1563,.363,-2.3981;-1.4622,-.1581,-2.6532;-2.0028,1.4385,-3.242;-3.4744,-.214,2.3066;-3.0966,-1.7236,1.4165;-4.7028,-.9607,1.2464;5.3103,.4921,1.4281;5.1926,2.1651,.8278;5.3181,.8038,-.3115; 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 Monocrotophos CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 414 A 400 A 400 630 414 59 59 1114.0951686821 28 28 28 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 -0.0245819617 0.000000 1.635621 0.000000 1.590335 2.565609 0.000000 1.597871 2.464005 2.487226 0.000000 1.471621 2.632284 2.569252 2.630431 0.000000 5.454848 4.364773 5.754041 6.766958 5.574137 0.000000 5.221626 4.764620 5.498874 6.755623 4.797651 2.261998 0.000000 2.725282 1.394924 3.361399 3.837996 3.301155 2.974297 3.652102 0.000000 3.122000 2.390660 3.619457 4.549448 3.169763 2.417659 2.382384 1.340347 0.000000 3.944233 2.352055 4.481235 4.707694 4.707266 2.988258 4.472174 1.490460 2.555766 0.000000 4.597888 3.786383 4.938839 6.030456 4.519425 1.228199 1.368763 2.506453 1.484651 3.129889 0.000000 2.660906 3.059391 1.445443 2.995822 3.919246 6.181710 6.355019 3.833797 4.390305 4.547967 5.602257 0.000000 2.642719 3.103596 3.871655 1.445012 3.232975 7.307409 7.363738 4.408218 5.182520 5.112454 6.620224 4.387155 0.000000 6.673402 6.146665 6.894031 8.202570 6.222016 2.765132 1.453433 4.943932 3.758416 5.522642 2.460555 7.682765 8.780580 0.000000 2.710059 2.597642 3.226882 4.258427 2.368482 3.331333 2.529724 2.083128 1.083277 3.499059 2.197988 4.294051 4.947894 3.982675 0.000000 4.189383 2.570879 5.003749 4.668439 4.930499 3.764911 5.194120 2.118310 3.252790 1.094392 3.899742 5.093662 4.766389 6.235715 4.091546 0.000000 4.815296 3.299262 5.274110 5.724647 5.402887 2.202871 4.085778 2.132290 2.718182 1.086336 2.727737 5.376811 6.124616 4.910396 3.785107 1.790757 0.000000 4.121116 2.615269 4.349865 4.718713 5.142215 3.660608 5.188257 2.124143 3.241067 1.094579 3.857651 4.070492 5.285571 6.230254 4.107746 1.762654 1.783444 0.000000 4.863711 4.712993 5.178489 6.420695 4.206841 3.152676 1.007333 3.829931 2.493789 4.906990 2.057095 6.212495 7.030928 2.132187 2.194757 5.568123 4.713739 5.621659 0.000000 2.947187 3.438376 2.089267 2.665385 4.281127 7.042986 7.280841 4.465153 5.185091 5.069777 6.482145 1.091282 3.980844 8.643304 5.074834 5.424521 6.004468 4.550587 7.106996 0.000000 2.940191 2.715661 2.091837 3.387769 4.264125 5.481320 6.006914 3.254401 3.981598 3.694860 5.082981 1.092078 4.629706 7.278310 4.157116 4.305728 4.491385 3.081810 6.033626 1.790667 0.000000 3.527111 4.025528 2.032803 3.959833 4.597668 6.626177 6.672805 4.616867 4.976989 5.338090 6.045591 1.087891 5.384978 7.924512 4.823403 5.999784 6.053517 4.808394 6.518728 1.788695 1.785550 0.000000 2.868843 3.550795 4.239954 2.092049 2.922270 7.465194 7.244785 4.722788 5.265198 5.601070 6.667381 5.036291 1.091787 8.642666 4.870987 5.264204 6.531791 5.941189 6.800004 4.750614 5.352731 5.973527 0.000000 2.965756 2.815799 4.278242 2.087652 3.643516 6.825321 7.157954 3.991271 4.926156 4.442978 6.281822 4.670178 1.092338 8.525256 4.905333 3.924363 5.444243 4.671880 6.954882 4.348469 4.656705 5.735626 1.792731 0.000000 3.519103 4.029488 4.503768 2.035055 4.176328 8.311970 8.422178 5.375083 6.211319 5.965882 7.657643 4.810412 1.087987 9.845542 5.981128 5.575718 7.012315 6.011139 8.085457 4.174548 5.133521 5.761296 1.786193 1.786322 0.000000 7.159015 6.513448 7.576925 8.621956 6.659446 2.984613 2.118715 5.281263 4.194295 5.721163 2.883367 8.385649 9.039435 1.094947 4.498290 6.286513 5.032451 6.542547 2.753608 9.291883 7.933901 8.728457 8.856691 8.693955 10.119573 0.000000 7.134135 6.826436 7.270843 8.702511 6.531896 3.802885 2.082255 5.728373 4.455017 6.458832 3.335378 8.148985 9.325812 1.090507 4.446731 7.186386 5.920852 7.137086 2.331551 9.130059 7.861420 8.298472 9.108427 9.174912 10.385806 1.781309 0.000000 7.074867 6.420623 7.131907 8.589203 6.821849 2.594254 2.089531 5.142128 4.086762 5.513299 2.678639 7.740366 9.252939 1.090713 4.486768 6.321071 4.786465 6.091076 2.929765 8.738625 7.237548 7.911139 9.230275 8.954360 10.293649 1.767244 1.779573 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7247,-.6073,-.0608;-.9108,.7953,-.2745;-1.7703,-.8323,1.5129;-3.2048,-.0977,-.3816;-1.2153,-1.7625,-.8169;3.4204,1.1987,.0846;3.4775,-1.0538,-.1146;.4652,1.0096,-.1927;1.3378,-.0068,-.1481;.7321,2.4759,-.1827;2.8119,.1406,-.0519;-2.2107,.1952,2.4292;-3.5901,.2297,-1.7353;4.9295,-1.1119,-.0875;.95,-1.0162,-.213;.2827,2.928,-1.0722;1.8004,2.6717,-.157;.2524,2.9298,.6901;2.9588,-1.8949,-.3099;-3.249,.461,2.2242;-1.5719,1.0769,2.3444;-2.12,-.2352,3.4243;-3.3822,-.6091,-2.4024;-3.0556,1.1219,-2.0694;-4.6598,.4259,-1.7046;5.3663,-.77,-1.0316;5.2409,-2.1401,.0999;5.3068,-.4693,.7089; 1.1025218 0.2994896 0.2888786 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= 400 RedAO= T EigKep= 2.73D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.73578641861 -1047.73578641861 0.000000000003 -1047.73578642 2 1.044528228611e+03 -4.694891632761e+03 1.488557031011e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324269987 LenY= 11324098150 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. PT129.900S 2024-09-24T05:09:14.000 -77.21062 -19.18038 -19.17259 -19.17255 -19.09893 -19.08313 -14.34034 -10.27470 -10.26622 -10.24537 -10.24525 -10.20236 -10.17729 -10.17185 -6.69096 -4.85368 -4.85310 -4.85115 -1.12488 -1.06810 -1.05856 -1.03663 -0.98799 -0.92279 -0.81149 -0.75118 -0.73863 -0.72361 -0.69861 -0.64901 -0.59611 -0.57253 -0.54538 -0.54383 -0.50704 -0.49824 -0.48822 -0.48166 -0.46575 -0.46138 -0.45648 -0.44849 -0.44373 -0.42413 -0.41921 -0.40399 -0.39956 -0.39079 -0.38663 -0.38393 -0.37432 -0.36391 -0.34873 -0.33406 -0.32214 -0.30896 -0.26560 -0.25903 -0.25489 -0.03632 -0.00740 0.00223 0.00549 0.01242 0.02084 0.02651 0.03148 0.04105 0.04829 0.04985 0.05234 0.05561 0.06558 0.06864 0.07319 0.07657 0.07847 0.08362 0.09141 0.09348 0.09471 0.09767 0.10592 0.11433 0.11467 0.11665 0.12264 0.12962 0.13257 0.13919 0.14794 0.15020 0.15518 0.15871 0.16434 0.16757 0.17169 0.17338 0.18069 0.18231 0.19119 0.19304 0.19848 0.20094 0.20526 0.21201 0.22084 0.22348 0.22442 0.23359 0.23851 0.24711 0.25192 0.25625 0.26152 0.26532 0.27004 0.27162 0.28050 0.28584 0.28728 0.29435 0.29614 0.30881 0.31055 0.31898 0.32051 0.32618 0.32779 0.33547 0.33564 0.34740 0.35678 0.36119 0.36739 0.37681 0.38067 0.38840 0.39179 0.40779 0.41771 0.42656 0.43384 0.44105 0.44652 0.45743 0.46396 0.47106 0.47438 0.49337 0.50004 0.50655 0.52685 0.53287 0.54035 0.54871 0.55404 0.56804 0.58521 0.58921 0.60577 0.60721 0.61609 0.62471 0.62829 0.63650 0.64258 0.65331 0.66565 0.67557 0.67641 0.68715 0.68920 0.69182 0.70235 0.71603 0.72110 0.73160 0.76106 0.76172 0.77293 0.80089 0.84008 0.85648 0.86517 0.87248 0.90465 0.91405 0.91741 0.93831 0.94465 0.95413 0.97165 0.98096 0.99957 1.01088 1.02209 1.03599 1.04494 1.05187 1.07058 1.07898 1.09674 1.11064 1.14269 1.14925 1.16470 1.17559 1.17780 1.19191 1.20245 1.20829 1.22627 1.22888 1.24207 1.26377 1.27643 1.28313 1.29842 1.31092 1.33575 1.37295 1.39238 1.39988 1.41315 1.41472 1.43235 1.43758 1.45592 1.46754 1.49163 1.51808 1.52568 1.52614 1.53720 1.54955 1.55043 1.55673 1.56267 1.57138 1.57338 1.58998 1.59771 1.61928 1.63617 1.65080 1.66174 1.67531 1.68138 1.69271 1.69843 1.70694 1.72392 1.74119 1.75716 1.76134 1.77830 1.80789 1.81396 1.81768 1.82705 1.83894 1.87207 1.87520 1.90267 1.92490 1.97688 1.98021 1.98923 1.99596 2.00160 2.01698 2.06858 2.08426 2.10332 2.12137 2.12570 2.12938 2.14775 2.15315 2.16985 2.23117 2.28502 2.33230 2.34626 2.40373 2.40840 2.42324 2.43685 2.45580 2.45965 2.46547 2.47645 2.48544 2.49119 2.51039 2.51578 2.52203 2.52564 2.54482 2.55355 2.57481 2.57633 2.59949 2.61799 2.63918 2.64704 2.65634 2.69989 2.71068 2.73563 2.75756 2.77396 2.80043 2.82255 2.83302 2.84149 2.84903 2.87071 2.87432 2.88747 2.90234 2.92213 2.94658 2.95108 2.96495 2.97540 2.98233 2.99047 3.01116 3.02023 3.03741 3.06726 3.08106 3.09798 3.10525 3.11899 3.14845 3.18482 3.24991 3.29418 3.34866 3.37214 3.40148 3.43488 3.45814 3.61555 3.63540 3.64444 3.67147 3.74515 3.76600 3.77227 3.79191 3.79461 3.80461 3.82194 3.87933 3.91018 3.92808 3.97503 4.01402 4.06838 4.15430 4.38989 4.85245 4.97836 4.99267 5.00206 5.03165 5.03644 5.07309 5.08026 5.10582 5.14196 5.21985 5.27611 5.28682 5.46334 5.47861 5.61036 5.80308 7.31376 13.96399 13.97946 14.14539 23.69215 23.87173 23.88473 23.88845 23.93060 23.97236 24.21098 35.59267 49.87617 49.88538 49.91480 49.95664 50.05791 163.41557 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.425431 -0.224117 -0.182310 -0.307672 -0.165923 -0.380918 -0.237738 -0.524106 1.068485 -0.549634 -0.532013 -0.304971 -0.268950 -0.211914 0.155876 0.151675 0.205784 0.142621 0.255484 0.179306 0.162789 0.166271 0.186103 0.170289 0.163422 0.157812 0.132163 0.166757 -0.00000 -2.3976 0.7660 0.3942 2.5477 -83.0327 -94.6664 -84.2049 -17.7768 -0.1936 -1.0009 4.2686 -7.3651 3.0965 -17.7768 -0.1936 -1.0009 -42.0407 3.8850 12.6056 6.6859 -44.5594 -19.2744 -32.8240 7.1447 1.9087 1.7238 -3603.4735 -778.5074 -571.9367 -219.1017 59.3425 -45.2284 -9.7276 -15.5281 -2.0698 -788.9992 -678.4180 -242.2333 0.2632 -7.8305 -4.5265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Monocrotophos CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7357864 RMSD=4.294e-09 Dipole=-0.9301265,-0.2394977,-0.2866477 Quadrupole=2.5466278,-3.8439821,1.2973543,12.5527634,4.7490159,-2.5166992 PG=C01 [X(C7H14N1O5P1)] 0 -1.7371767025 0.600955733 0.1739316629 0 -0.8989507553 -0.7820374789 -0.0709400483 0 -1.7334139358 1.3498175156 -1.2290494945 0 -3.2153095572 -0.0021648759 0.2414680401 0 -1.2810562471 1.4331418703 1.2986933834 0 3.4502842278 -0.9956543585 -0.3705472065 0 3.4483495174 1.053527113 0.5873078632 0 0.4835757277 -0.9419167022 -0.1651349159 0 1.333483984 0.0371057197 0.175013051 0 0.7845567433 -2.3137864549 -0.66398984 0 2.8131201764 -0.0540079082 0.0939909043 0 -2.1178474757 0.6931418727 -2.4579899017 0 -3.6396116942 -0.7763410811 1.3854433906 0 4.8987017291 1.1317525691 0.6404829659 0 0.9204698065 0.9596425608 0.5646708062 0 0.3150863253 -3.0471301489 -0.0010430366 0 1.857284048 -2.4784278435 -0.7116865015 0 0.3459381496 -2.4467108078 -1.6579957992 0 2.9039137413 1.7721083798 1.0366974644 0 -3.1562739081 0.3630169478 -2.398121917 0 -1.462224123 -0.1581329379 -2.6532414345 0 -2.0027685861 1.4385494954 -3.2419735541 0 -3.4743939349 -0.2140082651 2.3065754671 0 -3.0965806608 -1.7236283297 1.4165251224 0 -4.702813118 -0.9607170534 1.2464353429 0 5.3102897945 0.4920543198 1.4280685458 0 5.1926034291 2.1650590428 0.8278470782 0 5.3181056485 0.8037629021 -0.3114513278 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7372,.601,.1739;-.899,-.782,-.0709;-1.7334,1.3498,-1.229;-3.2153,-.0022,.2415;-1.2811,1.4331,1.2987;3.4503,-.9957,-.3705;3.4484,1.0535,.5873;.4836,-.9419,-.1651;1.3335,.0371,.175;.7846,-2.3138,-.664;2.8131,-.054,.094;-2.1178,.6931,-2.458;-3.6396,-.7763,1.3854;4.8987,1.1318,.6405;.9205,.9596,.5647;.3151,-3.0471,-.001;1.8573,-2.4784,-.7117;.3459,-2.4467,-1.658;2.9039,1.7721,1.0367;-3.1563,.363,-2.3981;-1.4622,-.1581,-2.6532;-2.0028,1.4385,-3.242;-3.4744,-.214,2.3066;-3.0966,-1.7236,1.4165;-4.7028,-.9607,1.2464;5.3103,.4921,1.4281;5.1926,2.1651,.8278;5.3181,.8038,-.3115; 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 Monocrotophos CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 414 A 400 A 400 630 414 59 59 1114.0951686821 28 28 28 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 -0.0245819617 0.000000 1.635621 0.000000 1.590335 2.565609 0.000000 1.597871 2.464005 2.487226 0.000000 1.471621 2.632284 2.569252 2.630431 0.000000 5.454848 4.364773 5.754041 6.766958 5.574137 0.000000 5.221626 4.764620 5.498874 6.755623 4.797651 2.261998 0.000000 2.725282 1.394924 3.361399 3.837996 3.301155 2.974297 3.652102 0.000000 3.122000 2.390660 3.619457 4.549448 3.169763 2.417659 2.382384 1.340347 0.000000 3.944233 2.352055 4.481235 4.707694 4.707266 2.988258 4.472174 1.490460 2.555766 0.000000 4.597888 3.786383 4.938839 6.030456 4.519425 1.228199 1.368763 2.506453 1.484651 3.129889 0.000000 2.660906 3.059391 1.445443 2.995822 3.919246 6.181710 6.355019 3.833797 4.390305 4.547967 5.602257 0.000000 2.642719 3.103596 3.871655 1.445012 3.232975 7.307409 7.363738 4.408218 5.182520 5.112454 6.620224 4.387155 0.000000 6.673402 6.146665 6.894031 8.202570 6.222016 2.765132 1.453433 4.943932 3.758416 5.522642 2.460555 7.682765 8.780580 0.000000 2.710059 2.597642 3.226882 4.258427 2.368482 3.331333 2.529724 2.083128 1.083277 3.499059 2.197988 4.294051 4.947894 3.982675 0.000000 4.189383 2.570879 5.003749 4.668439 4.930499 3.764911 5.194120 2.118310 3.252790 1.094392 3.899742 5.093662 4.766389 6.235715 4.091546 0.000000 4.815296 3.299262 5.274110 5.724647 5.402887 2.202871 4.085778 2.132290 2.718182 1.086336 2.727737 5.376811 6.124616 4.910396 3.785107 1.790757 0.000000 4.121116 2.615269 4.349865 4.718713 5.142215 3.660608 5.188257 2.124143 3.241067 1.094579 3.857651 4.070492 5.285571 6.230254 4.107746 1.762654 1.783444 0.000000 4.863711 4.712993 5.178489 6.420695 4.206841 3.152676 1.007333 3.829931 2.493789 4.906990 2.057095 6.212495 7.030928 2.132187 2.194757 5.568123 4.713739 5.621659 0.000000 2.947187 3.438376 2.089267 2.665385 4.281127 7.042986 7.280841 4.465153 5.185091 5.069777 6.482145 1.091282 3.980844 8.643304 5.074834 5.424521 6.004468 4.550587 7.106996 0.000000 2.940191 2.715661 2.091837 3.387769 4.264125 5.481320 6.006914 3.254401 3.981598 3.694860 5.082981 1.092078 4.629706 7.278310 4.157116 4.305728 4.491385 3.081810 6.033626 1.790667 0.000000 3.527111 4.025528 2.032803 3.959833 4.597668 6.626177 6.672805 4.616867 4.976989 5.338090 6.045591 1.087891 5.384978 7.924512 4.823403 5.999784 6.053517 4.808394 6.518728 1.788695 1.785550 0.000000 2.868843 3.550795 4.239954 2.092049 2.922270 7.465194 7.244785 4.722788 5.265198 5.601070 6.667381 5.036291 1.091787 8.642666 4.870987 5.264204 6.531791 5.941189 6.800004 4.750614 5.352731 5.973527 0.000000 2.965756 2.815799 4.278242 2.087652 3.643516 6.825321 7.157954 3.991271 4.926156 4.442978 6.281822 4.670178 1.092338 8.525256 4.905333 3.924363 5.444243 4.671880 6.954882 4.348469 4.656705 5.735626 1.792731 0.000000 3.519103 4.029488 4.503768 2.035055 4.176328 8.311970 8.422178 5.375083 6.211319 5.965882 7.657643 4.810412 1.087987 9.845542 5.981128 5.575718 7.012315 6.011139 8.085457 4.174548 5.133521 5.761296 1.786193 1.786322 0.000000 7.159015 6.513448 7.576925 8.621956 6.659446 2.984613 2.118715 5.281263 4.194295 5.721163 2.883367 8.385649 9.039435 1.094947 4.498290 6.286513 5.032451 6.542547 2.753608 9.291883 7.933901 8.728457 8.856691 8.693955 10.119573 0.000000 7.134135 6.826436 7.270843 8.702511 6.531896 3.802885 2.082255 5.728373 4.455017 6.458832 3.335378 8.148985 9.325812 1.090507 4.446731 7.186386 5.920852 7.137086 2.331551 9.130059 7.861420 8.298472 9.108427 9.174912 10.385806 1.781309 0.000000 7.074867 6.420623 7.131907 8.589203 6.821849 2.594254 2.089531 5.142128 4.086762 5.513299 2.678639 7.740366 9.252939 1.090713 4.486768 6.321071 4.786465 6.091076 2.929765 8.738625 7.237548 7.911139 9.230275 8.954360 10.293649 1.767244 1.779573 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7247,-.6073,-.0608;-.9108,.7953,-.2745;-1.7703,-.8323,1.5129;-3.2048,-.0977,-.3816;-1.2153,-1.7625,-.8169;3.4204,1.1987,.0846;3.4775,-1.0538,-.1146;.4652,1.0096,-.1927;1.3378,-.0068,-.1481;.7321,2.4759,-.1827;2.8119,.1406,-.0519;-2.2107,.1952,2.4292;-3.5901,.2297,-1.7353;4.9295,-1.1119,-.0875;.95,-1.0162,-.213;.2827,2.928,-1.0722;1.8004,2.6717,-.157;.2524,2.9298,.6901;2.9588,-1.8949,-.3099;-3.249,.461,2.2242;-1.5719,1.0769,2.3444;-2.12,-.2352,3.4243;-3.3822,-.6091,-2.4024;-3.0556,1.1219,-2.0694;-4.6598,.4259,-1.7046;5.3663,-.77,-1.0316;5.2409,-2.1401,.0999;5.3068,-.4693,.7089; 1.1025218 0.2994896 0.2888786 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= 400 RedAO= T EigKep= 2.73D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.73578641861 -1047.73578642 1 1.044528229017e+03 -4.694891631833e+03 1.488557029677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324269987 LenY= 11324098150 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 4.7026 263.65 0.0007 0.000 57 60 0.18160 58 60 0.60672 59 60 -0.29409 -1047.56297066 2 Singlet-A 5.5933 221.67 0.2601 0.000 57 60 0.37352 58 60 0.16110 59 60 0.56538 3 Singlet-A 5.8135 213.27 0.3092 0.000 57 60 0.55219 58 60 -0.29827 59 60 -0.28016 4 Singlet-A 5.9717 207.62 0.0005 0.000 57 62 0.13900 59 61 0.54970 59 62 0.39222 5 Singlet-A 6.1631 201.17 0.0098 0.000 57 61 -0.24620 58 61 0.53796 58 62 0.15746 59 61 0.14596 59 62 -0.25653 6 Singlet-A 6.2346 198.86 0.0321 0.000 57 61 0.33121 57 62 0.18598 58 61 0.33438 58 62 0.24345 59 61 -0.30620 59 62 0.24707 7 Singlet-A 6.4257 192.95 0.0012 0.000 57 61 0.42421 57 62 0.26481 59 61 0.22458 59 62 -0.42284 8 Singlet-A 6.5056 190.58 0.0044 0.000 57 62 -0.10164 58 61 -0.24811 58 62 0.61299 9 Singlet-A 6.5713 188.68 0.0035 0.000 56 60 0.64585 59 63 -0.20338 10 Singlet-A 6.5745 188.58 0.0050 0.000 56 60 0.24446 57 63 -0.13730 58 63 0.15764 59 63 0.58175 59 64 -0.15275 PT3938.900S 2024-09-24T05:17:33.000 -77.21062 -19.18038 -19.17259 -19.17255 -19.09893 -19.08313 -14.34034 -10.27470 -10.26622 -10.24537 -10.24525 -10.20236 -10.17729 -10.17185 -6.69096 -4.85368 -4.85310 -4.85115 -1.12488 -1.06810 -1.05856 -1.03663 -0.98799 -0.92279 -0.81149 -0.75118 -0.73863 -0.72361 -0.69861 -0.64901 -0.59611 -0.57253 -0.54538 -0.54383 -0.50704 -0.49824 -0.48822 -0.48166 -0.46575 -0.46138 -0.45648 -0.44849 -0.44373 -0.42413 -0.41921 -0.40399 -0.39956 -0.39079 -0.38663 -0.38393 -0.37432 -0.36391 -0.34873 -0.33406 -0.32214 -0.30896 -0.26560 -0.25903 -0.25489 -0.03632 -0.00740 0.00223 0.00549 0.01242 0.02084 0.02651 0.03148 0.04105 0.04829 0.04985 0.05234 0.05561 0.06558 0.06864 0.07319 0.07657 0.07847 0.08362 0.09141 0.09348 0.09471 0.09767 0.10592 0.11433 0.11467 0.11665 0.12264 0.12962 0.13257 0.13919 0.14794 0.15020 0.15518 0.15871 0.16434 0.16757 0.17169 0.17338 0.18069 0.18231 0.19119 0.19304 0.19848 0.20094 0.20526 0.21201 0.22084 0.22348 0.22442 0.23359 0.23851 0.24711 0.25192 0.25625 0.26152 0.26532 0.27004 0.27162 0.28050 0.28584 0.28728 0.29435 0.29614 0.30881 0.31055 0.31898 0.32051 0.32618 0.32779 0.33547 0.33564 0.34740 0.35678 0.36119 0.36739 0.37681 0.38067 0.38840 0.39179 0.40779 0.41771 0.42656 0.43384 0.44105 0.44652 0.45743 0.46396 0.47106 0.47438 0.49337 0.50004 0.50655 0.52685 0.53287 0.54035 0.54871 0.55404 0.56804 0.58521 0.58921 0.60577 0.60721 0.61609 0.62471 0.62829 0.63650 0.64258 0.65331 0.66565 0.67557 0.67641 0.68715 0.68920 0.69182 0.70235 0.71603 0.72110 0.73160 0.76106 0.76172 0.77293 0.80089 0.84008 0.85648 0.86517 0.87248 0.90465 0.91405 0.91741 0.93831 0.94465 0.95413 0.97165 0.98096 0.99957 1.01088 1.02209 1.03599 1.04494 1.05187 1.07058 1.07898 1.09674 1.11064 1.14269 1.14925 1.16470 1.17559 1.17780 1.19191 1.20245 1.20829 1.22627 1.22888 1.24207 1.26377 1.27643 1.28313 1.29842 1.31092 1.33575 1.37295 1.39238 1.39988 1.41315 1.41472 1.43235 1.43758 1.45592 1.46754 1.49163 1.51808 1.52568 1.52614 1.53720 1.54955 1.55043 1.55673 1.56267 1.57138 1.57338 1.58998 1.59771 1.61928 1.63617 1.65080 1.66174 1.67531 1.68138 1.69271 1.69843 1.70694 1.72392 1.74119 1.75716 1.76134 1.77830 1.80789 1.81396 1.81768 1.82705 1.83894 1.87207 1.87520 1.90267 1.92490 1.97688 1.98021 1.98923 1.99596 2.00160 2.01698 2.06858 2.08426 2.10332 2.12137 2.12570 2.12938 2.14775 2.15315 2.16985 2.23117 2.28502 2.33230 2.34626 2.40373 2.40840 2.42324 2.43685 2.45580 2.45965 2.46547 2.47645 2.48544 2.49119 2.51039 2.51578 2.52203 2.52564 2.54482 2.55355 2.57481 2.57633 2.59949 2.61799 2.63918 2.64704 2.65634 2.69989 2.71068 2.73563 2.75756 2.77396 2.80043 2.82255 2.83302 2.84149 2.84903 2.87071 2.87432 2.88747 2.90234 2.92213 2.94658 2.95108 2.96495 2.97540 2.98233 2.99047 3.01116 3.02023 3.03741 3.06726 3.08106 3.09798 3.10525 3.11899 3.14845 3.18482 3.24991 3.29418 3.34866 3.37214 3.40148 3.43488 3.45814 3.61555 3.63540 3.64444 3.67147 3.74515 3.76600 3.77227 3.79191 3.79461 3.80461 3.82194 3.87933 3.91018 3.92808 3.97503 4.01402 4.06838 4.15430 4.38989 4.85245 4.97836 4.99267 5.00206 5.03165 5.03644 5.07309 5.08026 5.10582 5.14195 5.21985 5.27611 5.28682 5.46334 5.47861 5.61036 5.80308 7.31376 13.96399 13.97946 14.14539 23.69215 23.87173 23.88473 23.88845 23.93060 23.97236 24.21098 35.59267 49.87617 49.88538 49.91480 49.95664 50.05791 163.41557 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.425431 -0.224117 -0.182311 -0.307672 -0.165923 -0.380918 -0.237738 -0.524106 1.068484 -0.549634 -0.532013 -0.304971 -0.268950 -0.211914 0.155876 0.151675 0.205784 0.142621 0.255484 0.179306 0.162789 0.166271 0.186103 0.170289 0.163422 0.157812 0.132163 0.166757 -0.00000 -2.3976 0.7660 0.3942 2.5477 -83.0327 -94.6664 -84.2049 -17.7768 -0.1936 -1.0009 4.2686 -7.3651 3.0965 -17.7768 -0.1936 -1.0009 -42.0406 3.8850 12.6056 6.6859 -44.5594 -19.2744 -32.8240 7.1447 1.9087 1.7238 -3603.4733 -778.5074 -571.9367 -219.1017 59.3425 -45.2284 -9.7276 -15.5281 -2.0698 -788.9992 -678.4180 -242.2333 0.2632 -7.8306 -4.5265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Monocrotophos CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7357864 RMSD=6.736e-09 PG=C01 [X(C7H14N1O5P1)] 0 -1.7371767025 0.600955733 0.1739316629 0 -0.8989507553 -0.7820374789 -0.0709400483 0 -1.7334139358 1.3498175156 -1.2290494945 0 -3.2153095572 -0.0021648759 0.2414680401 0 -1.2810562471 1.4331418703 1.2986933834 0 3.4502842278 -0.9956543585 -0.3705472065 0 3.4483495174 1.053527113 0.5873078632 0 0.4835757277 -0.9419167022 -0.1651349159 0 1.333483984 0.0371057197 0.175013051 0 0.7845567433 -2.3137864549 -0.66398984 0 2.8131201764 -0.0540079082 0.0939909043 0 -2.1178474757 0.6931418727 -2.4579899017 0 -3.6396116942 -0.7763410811 1.3854433906 0 4.8987017291 1.1317525691 0.6404829659 0 0.9204698065 0.9596425608 0.5646708062 0 0.3150863253 -3.0471301489 -0.0010430366 0 1.857284048 -2.4784278435 -0.7116865015 0 0.3459381496 -2.4467108078 -1.6579957992 0 2.9039137413 1.7721083798 1.0366974644 0 -3.1562739081 0.3630169478 -2.398121917 0 -1.462224123 -0.1581329379 -2.6532414345 0 -2.0027685861 1.4385494954 -3.2419735541 0 -3.4743939349 -0.2140082651 2.3065754671 0 -3.0965806608 -1.7236283297 1.4165251224 0 -4.702813118 -0.9607170534 1.2464353429 0 5.3102897945 0.4920543198 1.4280685458 0 5.1926034291 2.1650590428 0.8278470782 0 5.3181056485 0.8037629021 -0.3114513278 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7372,.601,.1739;-.899,-.782,-.0709;-1.7334,1.3498,-1.229;-3.2153,-.0022,.2415;-1.2811,1.4331,1.2987;3.4503,-.9957,-.3705;3.4484,1.0535,.5873;.4836,-.9419,-.1651;1.3335,.0371,.175;.7846,-2.3138,-.664;2.8131,-.054,.094;-2.1178,.6931,-2.458;-3.6396,-.7763,1.3854;4.8987,1.1318,.6405;.9205,.9596,.5647;.3151,-3.0471,-.001;1.8573,-2.4784,-.7117;.3459,-2.4467,-1.658;2.9039,1.7721,1.0367;-3.1563,.363,-2.3981;-1.4622,-.1581,-2.6532;-2.0028,1.4385,-3.242;-3.4744,-.214,2.3066;-3.0966,-1.7236,1.4165;-4.7028,-.9607,1.2464;5.3103,.4921,1.4281;5.1926,2.1651,.8278;5.3181,.8038,-.3115; 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 Monocrotophos CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 764 A 680 A 680 980 764 59 59 1114.0951686821 28 28 28 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 -0.0245819617 0.000000 1.635621 0.000000 1.590335 2.565609 0.000000 1.597871 2.464005 2.487226 0.000000 1.471621 2.632284 2.569252 2.630431 0.000000 5.454848 4.364773 5.754041 6.766958 5.574137 0.000000 5.221626 4.764620 5.498874 6.755623 4.797651 2.261998 0.000000 2.725282 1.394924 3.361399 3.837996 3.301155 2.974297 3.652102 0.000000 3.122000 2.390660 3.619457 4.549448 3.169763 2.417659 2.382384 1.340347 0.000000 3.944233 2.352055 4.481235 4.707694 4.707266 2.988258 4.472174 1.490460 2.555766 0.000000 4.597888 3.786383 4.938839 6.030456 4.519425 1.228199 1.368763 2.506453 1.484651 3.129889 0.000000 2.660906 3.059391 1.445443 2.995822 3.919246 6.181710 6.355019 3.833797 4.390305 4.547967 5.602257 0.000000 2.642719 3.103596 3.871655 1.445012 3.232975 7.307409 7.363738 4.408218 5.182520 5.112454 6.620224 4.387155 0.000000 6.673402 6.146665 6.894031 8.202570 6.222016 2.765132 1.453433 4.943932 3.758416 5.522642 2.460555 7.682765 8.780580 0.000000 2.710059 2.597642 3.226882 4.258427 2.368482 3.331333 2.529724 2.083128 1.083277 3.499059 2.197988 4.294051 4.947894 3.982675 0.000000 4.189383 2.570879 5.003749 4.668439 4.930499 3.764911 5.194120 2.118310 3.252790 1.094392 3.899742 5.093662 4.766389 6.235715 4.091546 0.000000 4.815296 3.299262 5.274110 5.724647 5.402887 2.202871 4.085778 2.132290 2.718182 1.086336 2.727737 5.376811 6.124616 4.910396 3.785107 1.790757 0.000000 4.121116 2.615269 4.349865 4.718713 5.142215 3.660608 5.188257 2.124143 3.241067 1.094579 3.857651 4.070492 5.285571 6.230254 4.107746 1.762654 1.783444 0.000000 4.863711 4.712993 5.178489 6.420695 4.206841 3.152676 1.007333 3.829931 2.493789 4.906990 2.057095 6.212495 7.030928 2.132187 2.194757 5.568123 4.713739 5.621659 0.000000 2.947187 3.438376 2.089267 2.665385 4.281127 7.042986 7.280841 4.465153 5.185091 5.069777 6.482145 1.091282 3.980844 8.643304 5.074834 5.424521 6.004468 4.550587 7.106996 0.000000 2.940191 2.715661 2.091837 3.387769 4.264125 5.481320 6.006914 3.254401 3.981598 3.694860 5.082981 1.092078 4.629706 7.278310 4.157116 4.305728 4.491385 3.081810 6.033626 1.790667 0.000000 3.527111 4.025528 2.032803 3.959833 4.597668 6.626177 6.672805 4.616867 4.976989 5.338090 6.045591 1.087891 5.384978 7.924512 4.823403 5.999784 6.053517 4.808394 6.518728 1.788695 1.785550 0.000000 2.868843 3.550795 4.239954 2.092049 2.922270 7.465194 7.244785 4.722788 5.265198 5.601070 6.667381 5.036291 1.091787 8.642666 4.870987 5.264204 6.531791 5.941189 6.800004 4.750614 5.352731 5.973527 0.000000 2.965756 2.815799 4.278242 2.087652 3.643516 6.825321 7.157954 3.991271 4.926156 4.442978 6.281822 4.670178 1.092338 8.525256 4.905333 3.924363 5.444243 4.671880 6.954882 4.348469 4.656705 5.735626 1.792731 0.000000 3.519103 4.029488 4.503768 2.035055 4.176328 8.311970 8.422178 5.375083 6.211319 5.965882 7.657643 4.810412 1.087987 9.845542 5.981128 5.575718 7.012315 6.011139 8.085457 4.174548 5.133521 5.761296 1.786193 1.786322 0.000000 7.159015 6.513448 7.576925 8.621956 6.659446 2.984613 2.118715 5.281263 4.194295 5.721163 2.883367 8.385649 9.039435 1.094947 4.498290 6.286513 5.032451 6.542547 2.753608 9.291883 7.933901 8.728457 8.856691 8.693955 10.119573 0.000000 7.134135 6.826436 7.270843 8.702511 6.531896 3.802885 2.082255 5.728373 4.455017 6.458832 3.335378 8.148985 9.325812 1.090507 4.446731 7.186386 5.920852 7.137086 2.331551 9.130059 7.861420 8.298472 9.108427 9.174912 10.385806 1.781309 0.000000 7.074867 6.420623 7.131907 8.589203 6.821849 2.594254 2.089531 5.142128 4.086762 5.513299 2.678639 7.740366 9.252939 1.090713 4.486768 6.321071 4.786465 6.091076 2.929765 8.738625 7.237548 7.911139 9.230275 8.954360 10.293649 1.767244 1.779573 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7247,-.6073,-.0608;-.9108,.7953,-.2745;-1.7703,-.8323,1.5129;-3.2048,-.0977,-.3816;-1.2153,-1.7625,-.8169;3.4204,1.1987,.0846;3.4775,-1.0538,-.1146;.4652,1.0096,-.1927;1.3378,-.0068,-.1481;.7321,2.4759,-.1827;2.8119,.1406,-.0519;-2.2107,.1952,2.4292;-3.5901,.2297,-1.7353;4.9295,-1.1119,-.0875;.95,-1.0162,-.213;.2827,2.928,-1.0722;1.8004,2.6717,-.157;.2524,2.9298,.6901;2.9588,-1.8949,-.3099;-3.249,.461,2.2242;-1.5719,1.0769,2.3444;-2.12,-.2352,3.4243;-3.3822,-.6091,-2.4024;-3.0556,1.1219,-2.0694;-4.6598,.4259,-1.7046;5.3663,-.77,-1.0316;5.2409,-2.1401,.0999;5.3068,-.4693,.7089; 1.1025218 0.2994896 0.2888786 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= 680 RedAO= T EigKep= 1.63D-06 NBF= 680 NBsUse= 680 1.00D-06 EigRej= -1.00D+00 NBFU= 680 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= 761 761 761 761 761 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.73988826315 -1047.82512176205 -0.085233498899 -1047.82420161219 0.000920149856 -1047.82695638496 -0.002754772767 -1047.82704287874 -0.000086493777 -1047.82705527158 -0.000012392850 -1047.82705678622 -0.000001514637 -1047.82705685687 -0.000000070644 -1047.82705687227 -0.000000015403 -1047.82705687336 -0.000000001093 -1047.82705687348 -0.000000000123 -1047.82705687 11 1.044220872038e+03 -4.695276563821e+03 1.489158048188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323440151 LenY= 11322855691 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. PT3462.800S 2024-09-24T05:25:07.000 -77.19115 -19.17816 -19.17155 -19.17106 -19.09458 -19.08168 -14.33884 -10.27136 -10.26322 -10.24293 -10.24223 -10.20032 -10.17444 -10.16984 -6.66722 -4.83064 -4.83002 -4.82724 -1.11638 -1.06236 -1.05307 -1.03253 -0.97795 -0.92026 -0.80772 -0.74678 -0.73595 -0.72040 -0.69650 -0.64384 -0.59365 -0.56865 -0.54171 -0.53958 -0.50449 -0.49579 -0.48679 -0.47998 -0.46439 -0.45963 -0.45522 -0.44731 -0.44173 -0.42076 -0.41714 -0.40178 -0.39832 -0.38849 -0.38551 -0.38201 -0.37255 -0.36346 -0.34767 -0.33363 -0.32008 -0.30748 -0.26478 -0.25777 -0.25400 -0.03551 -0.00791 0.00171 0.00526 0.01349 0.01983 0.02616 0.03056 0.03982 0.04700 0.04860 0.05059 0.05464 0.06451 0.06766 0.07275 0.07582 0.07687 0.08241 0.09044 0.09220 0.09339 0.09613 0.10440 0.11156 0.11404 0.11456 0.12093 0.12754 0.13131 0.13573 0.14556 0.14643 0.15278 0.15596 0.15992 0.16440 0.16711 0.16903 0.17738 0.17767 0.18617 0.18764 0.19343 0.19703 0.19898 0.20522 0.21384 0.21743 0.21858 0.22677 0.23036 0.23586 0.24021 0.24665 0.25114 0.25243 0.25477 0.26074 0.26389 0.27356 0.27500 0.27637 0.27892 0.28650 0.29137 0.29534 0.29856 0.30476 0.30813 0.31367 0.31454 0.32186 0.32313 0.32827 0.33025 0.33805 0.34628 0.34930 0.35387 0.36393 0.36736 0.37047 0.37789 0.38515 0.39296 0.39894 0.40116 0.40712 0.41496 0.42345 0.43015 0.43222 0.43413 0.44241 0.45109 0.45717 0.46160 0.46735 0.47620 0.47681 0.48835 0.49212 0.49852 0.50429 0.50829 0.51499 0.52053 0.52519 0.53751 0.54628 0.54995 0.56713 0.57193 0.57720 0.58166 0.59128 0.60108 0.60150 0.61023 0.61555 0.61882 0.62494 0.63214 0.63920 0.64137 0.65173 0.65425 0.65965 0.66626 0.67137 0.67215 0.68009 0.69493 0.69534 0.69953 0.70578 0.71620 0.72205 0.72364 0.73249 0.74401 0.75019 0.75647 0.76006 0.76646 0.77208 0.78201 0.79717 0.80463 0.80725 0.81213 0.81365 0.82082 0.83224 0.84984 0.85627 0.85835 0.87172 0.87601 0.89217 0.89965 0.90734 0.91136 0.91404 0.91730 0.93201 0.94701 0.96373 0.96583 0.96688 0.97914 0.98771 0.98979 0.99861 1.00526 1.01137 1.02654 1.03049 1.03380 1.04491 1.04921 1.05387 1.06793 1.06833 1.07774 1.07862 1.08465 1.09587 1.10396 1.10918 1.11288 1.11649 1.11947 1.12326 1.13383 1.13494 1.14039 1.15127 1.15657 1.15837 1.17432 1.17749 1.18241 1.18917 1.19483 1.20902 1.22132 1.22479 1.23472 1.23899 1.24700 1.25193 1.25511 1.25918 1.27092 1.27807 1.28462 1.29223 1.30088 1.30810 1.31335 1.31782 1.32352 1.32839 1.34263 1.34747 1.35161 1.35449 1.36019 1.36625 1.37682 1.38300 1.38708 1.40808 1.42339 1.43000 1.43933 1.44307 1.44435 1.45219 1.45852 1.47979 1.48592 1.49127 1.50351 1.51098 1.52042 1.52739 1.53384 1.55934 1.57025 1.58362 1.59865 1.60187 1.62482 1.64794 1.65877 1.67629 1.68625 1.71281 1.72659 1.74363 1.78907 1.80435 1.82097 1.83305 1.83903 1.84354 1.86040 1.86872 1.88350 1.90361 1.90732 1.91643 1.91865 1.93497 1.94039 1.95516 1.96744 1.97917 1.98334 2.00774 2.01038 2.01620 2.02991 2.04574 2.05715 2.06274 2.07240 2.08701 2.09601 2.10905 2.11528 2.11873 2.14158 2.14743 2.17086 2.17940 2.20041 2.21291 2.22504 2.24360 2.26366 2.27327 2.29135 2.29592 2.32723 2.33938 2.37843 2.39490 2.40615 2.42293 2.45315 2.47210 2.50700 2.50977 2.57711 2.64140 2.64824 2.68792 2.70785 2.72024 2.72679 2.73643 2.74534 2.76224 2.77800 2.78232 2.79471 2.80868 2.82385 2.83539 2.85003 2.86090 2.89293 2.89533 2.90600 2.91116 2.91533 2.92673 2.94091 2.96213 2.96714 2.98298 2.99351 3.00024 3.02610 3.03527 3.04613 3.05687 3.07837 3.09610 3.10466 3.12364 3.13284 3.15769 3.18679 3.22462 3.23638 3.25140 3.26696 3.27709 3.28596 3.29328 3.30932 3.31698 3.32334 3.33274 3.33904 3.35518 3.36862 3.37327 3.39785 3.41668 3.42946 3.46844 3.48218 3.48681 3.50567 3.50911 3.52830 3.53403 3.53613 3.55603 3.56218 3.56977 3.57545 3.59019 3.59139 3.60390 3.61851 3.62796 3.63652 3.64563 3.65702 3.67740 3.70063 3.71130 3.71541 3.72332 3.73584 3.75974 3.76527 3.78675 3.79334 3.80276 3.80922 3.82469 3.83704 3.84000 3.86946 3.91442 3.92022 3.95988 3.97443 3.99906 4.01849 4.05179 4.06802 4.10561 4.12687 4.15316 4.16181 4.17725 4.20572 4.23058 4.23426 4.24283 4.25563 4.25908 4.26642 4.27178 4.27979 4.29827 4.31021 4.31681 4.32153 4.34637 4.36425 4.37438 4.37778 4.38761 4.40965 4.41419 4.41793 4.42900 4.44272 4.45624 4.47253 4.47672 4.48661 4.50371 4.50488 4.51203 4.52070 4.55766 4.57832 4.61704 4.66912 4.69923 4.72897 4.73891 4.76562 4.77357 4.79619 4.82509 4.87189 4.91885 4.95680 5.00123 5.02534 5.03790 5.05645 5.07438 5.07864 5.10776 5.12433 5.14371 5.15943 5.16526 5.18259 5.19949 5.22020 5.22897 5.25763 5.27808 5.29095 5.30373 5.33650 5.34507 5.36186 5.36662 5.38420 5.40520 5.42964 5.43986 5.46355 5.49258 5.51734 5.55953 5.58348 5.60930 5.61922 5.63650 5.64048 5.65912 5.66466 5.71284 5.73779 5.75021 5.75765 5.76430 5.77490 5.77762 5.78138 5.80573 5.81732 5.83748 5.85245 5.86408 5.87429 5.92286 5.93678 5.96568 5.98780 6.08056 6.20198 6.27086 6.30421 6.31913 6.35102 6.42455 6.47289 6.54119 6.72064 6.81717 6.95232 7.13079 7.16866 7.25664 7.26121 7.26984 7.28601 7.32243 7.33283 7.33532 7.34830 7.36129 7.39646 7.43081 7.50069 7.57703 7.69976 7.71615 7.79710 7.86188 7.91142 7.91951 7.93027 7.93732 7.95760 7.97713 8.01124 8.05108 8.06594 8.08882 8.11263 8.14576 8.26407 8.44393 8.47684 8.49311 8.67725 10.36504 10.58495 10.79499 11.19724 11.29472 14.17824 14.21602 14.22265 14.36751 14.37202 14.38469 14.39403 14.40823 14.42831 14.43035 14.43831 14.44515 14.47311 14.48658 14.52057 14.52724 14.53296 14.54328 14.66517 14.69472 14.80347 14.82839 14.88079 14.88629 14.90244 15.00761 15.10428 15.18466 24.24937 24.25700 24.31367 24.36913 24.53972 25.15758 25.72497 36.09656 50.13208 50.14615 50.16181 50.20006 50.46828 164.62028 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.866270 -0.547058 -0.430516 -0.532227 -0.383239 -0.801969 -0.736713 0.696010 -0.095426 -0.326535 0.283317 -0.144938 -0.113856 -0.030804 0.156267 0.150615 0.204419 0.143512 0.220002 0.172351 0.181061 0.151878 0.177007 0.169940 0.151002 0.139032 0.131111 0.149484 -0.00000 -2.4347 0.7005 0.5004 2.5825 -82.6735 -93.9679 -83.9202 -17.4021 -0.4656 -1.2115 4.1804 -7.1140 2.9337 -17.4021 -0.4656 -1.2115 -45.5199 2.8065 12.7699 5.8642 -44.0158 -17.9069 -31.6884 6.1066 2.0101 1.9790 -3603.6729 -776.1288 -574.2372 -210.5922 55.0426 -42.8583 -9.6501 -16.3809 -3.0321 -786.5195 -680.4488 -240.9509 -0.4980 -7.8744 -2.8055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Monocrotophos CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.8270569 RMSD=6.140e-09 Dipole=-0.9438742,-0.2011649,-0.3176852 Quadrupole=2.4796865,-3.5992373,1.1195508,12.2198994,4.8488259,-2.5504112 PG=C01 [X(C7H14N1O5P1)] 0 -1.7371767025 0.600955733 0.1739316629 0 -0.8989507553 -0.7820374789 -0.0709400483 0 -1.7334139358 1.3498175156 -1.2290494945 0 -3.2153095572 -0.0021648759 0.2414680401 0 -1.2810562471 1.4331418703 1.2986933834 0 3.4502842278 -0.9956543585 -0.3705472065 0 3.4483495174 1.053527113 0.5873078632 0 0.4835757277 -0.9419167022 -0.1651349159 0 1.333483984 0.0371057197 0.175013051 0 0.7845567433 -2.3137864549 -0.66398984 0 2.8131201764 -0.0540079082 0.0939909043 0 -2.1178474757 0.6931418727 -2.4579899017 0 -3.6396116942 -0.7763410811 1.3854433906 0 4.8987017291 1.1317525691 0.6404829659 0 0.9204698065 0.9596425608 0.5646708062 0 0.3150863253 -3.0471301489 -0.0010430366 0 1.857284048 -2.4784278435 -0.7116865015 0 0.3459381496 -2.4467108078 -1.6579957992 0 2.9039137413 1.7721083798 1.0366974644 0 -3.1562739081 0.3630169478 -2.398121917 0 -1.462224123 -0.1581329379 -2.6532414345 0 -2.0027685861 1.4385494954 -3.2419735541 0 -3.4743939349 -0.2140082651 2.3065754671 0 -3.0965806608 -1.7236283297 1.4165251224 0 -4.702813118 -0.9607170534 1.2464353429 0 5.3102897945 0.4920543198 1.4280685458 0 5.1926034291 2.1650590428 0.8278470782 0 5.3181056485 0.8037629021 -0.3114513278