Gaussian 16 GINC-HAMILTON06 ALCAMI Optimization Imicyafos CONF388 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 81 81 560 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C11H21N4O2PS)] C1[X(C11H21N4O2PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.1820609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9567,.8409,.2251;1.0787,-.6402,-.9325;.7442,.0987,-2.3013;1.8355,-1.9079,-.9844;-.4707,-.9453,-.3235;-2.4548,-.6511,.6056;-1.1945,1.2322,-.2225;-2.6068,3.1675,.3759;-.9788,-2.2939,-.1149;-2.1185,-2.0382,.8638;-1.4114,-.0109,.0284;-3.5225,-.0192,1.3577;-3.1178,.388,2.7665;2.9069,-.2102,1.3816;1.7907,.6106,-3.1395;2.0549,-.9839,2.3757;1.2125,.8783,-4.5075;1.1129,-.1236,3.202;-1.9819,2.2247,.1211;-1.3403,-2.7183,-1.0542;-.2128,-2.9535,.284;-1.7992,-2.1822,1.9023;-2.9756,-2.6868,.6804;-3.8918,.8433,.8074;-4.3455,-.7358,1.3899;-2.7606,-.4607,3.351;-2.3383,1.1487,2.7506;-3.9747,.8115,3.2893;3.5512,.5017,1.9015;3.5457,-.878,.8067;2.6089,-.1115,-3.2014;2.1853,1.5282,-2.6977;2.7425,-1.5177,3.0383;1.4978,-1.7594,1.8456;1.6566,.6427,3.7567;.3817,.3879,2.5758;.5692,-.7287,3.9277;1.9858,1.2907,-5.1554;.8406,-.0364,-4.9672;.3962,1.5978,-4.4571; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476240/Gau-56290.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476240/" 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 Imicyafos CONF388 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 14 3 4 5 15 9 11 10 11 12 11 19 19 10 20 21 22 23 13 24 25 26 27 28 16 29 30 17 31 32 18 33 34 38 39 40 35 36 37 2.0748 1.8289 1.5911 1.4773 1.6925 1.4351 1.4562 1.3718 1.4504 1.3534 1.4509 1.2866 1.3127 1.1595 1.5239 1.0922 1.0868 1.0961 1.0903 1.5214 1.0877 1.0916 1.0906 1.0893 1.0894 1.5208 1.0919 1.0883 1.5091 1.0931 1.0922 1.5199 1.0939 1.0921 1.0899 1.0892 1.0893 1.0911 1.0901 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 1 1 1 3 3 4 2 2 2 9 10 10 11 11 5 5 5 10 10 20 6 6 6 9 9 22 5 5 6 6 6 6 13 13 24 12 12 12 26 26 27 1 1 1 16 16 29 3 3 3 17 17 31 14 14 14 18 18 33 15 15 15 38 38 39 16 16 16 35 35 36 1 2 2 2 2 2 2 3 5 5 5 6 6 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 3 4 5 4 5 5 15 9 11 11 11 12 12 19 10 20 21 20 21 21 9 22 23 22 23 23 6 7 7 13 24 25 24 25 25 26 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 38 39 40 39 40 40 35 36 37 36 37 37 99.3458 103.7332 114.5443 108.3809 118.4215 101.5854 109.0844 120.9845 122.5403 126.6757 110.7825 110.4601 119.6619 125.6197 125.3375 101.3934 110.621 111.6386 111.7131 113.1595 108.2458 102.6833 111.2158 110.8974 111.628 112.339 108.0709 108.4113 119.5066 132.081 113.6308 109.448 106.5118 110.2773 110.4163 106.2348 112.0334 111.327 109.8287 108.4759 107.6336 107.3619 114.4997 103.4708 108.8808 110.5487 111.2166 107.7716 108.2594 110.0768 109.0839 110.6476 110.8575 107.9062 114.4961 106.9819 109.2507 109.6633 110.4652 105.5499 109.5219 111.3756 111.2452 108.0016 108.0145 108.5671 111.4081 111.6606 110.9069 107.2586 107.4522 107.9548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 7 7 19 19 8 8 12 12 -1 -2 185.3512 estimate D2E/DX2|estimate D2E/DX2 179.868 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 14 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 11 11 11 2 2 9 9 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 14 14 14 3 3 3 5 5 5 5 5 5 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 4 5 16 29 30 15 15 15 9 11 9 11 9 11 17 31 32 10 20 21 10 20 21 6 7 6 7 9 22 23 9 22 23 5 7 5 7 13 24 25 13 24 25 5 6 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 35 36 37 35 36 37 35 36 37 -156.8825 -26.3232 95.7164 -70.285 169.33 54.897 64.4181 -63.7874 176.8426 -134.3576 46.127 116.7684 -62.747 -9.0371 171.4475 163.7186 42.6592 -75.5594 160.5546 -80.8214 39.787 -19.8611 98.7629 -140.6287 -173.3293 6.9966 7.1076 -172.5665 -21.9389 97.5747 -142.1344 179.9614 -60.525 59.7659 10.1147 -170.2674 166.6168 -13.7653 77.7501 -158.4934 -44.0424 -76.789 46.9675 161.4185 -176.4838 3.9328 24.006 -95.2203 143.1996 -93.8303 146.9435 25.3634 143.6978 24.4716 -97.1085 -57.8003 63.869 -177.3596 178.8954 -59.4354 59.3361 61.7954 -176.5353 -57.7639 -54.9564 -176.6772 69.5225 61.4172 -60.3036 -174.1039 -178.9009 59.3783 -54.422 178.6728 -61.9284 59.3395 -60.6221 58.7767 -179.9554 59.0596 178.4585 -60.2736 -57.4796 62.4272 -177.1235 62.762 -177.3312 -56.8818 178.688 -61.4052 59.0442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 579 A 560 A 880 579 1950.4521534714 40 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= 560 RedAO= T EigKep= 9.53D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 Berny optimization. local minimum Step number 21 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00294 0.00306 0.00502 0.00504 0.00553 0.00640 0.00665 0.00819 0.01223 0.01544 0.01715 0.01912 0.02262 0.02762 0.03030 0.03567 0.04275 0.04370 0.04682 0.04851 0.04902 0.05269 0.05451 0.05523 0.05562 0.05592 0.05614 0.05622 0.05712 0.05779 0.05792 0.05886 0.06001 0.07962 0.08216 0.08326 0.08827 0.09719 0.09826 0.10546 0.11036 0.11101 0.11325 0.11866 0.12484 0.12630 0.13008 0.13210 0.13549 0.14289 0.15453 0.15963 0.16002 0.16006 0.16009 0.16016 0.16039 0.16089 0.16225 0.20019 0.20985 0.21466 0.21734 0.22274 0.22385 0.22568 0.22851 0.23328 0.23903 0.24458 0.25446 0.26334 0.26864 0.28749 0.30179 0.30473 0.30677 0.31408 0.33788 0.34128 0.34288 0.34384 0.34411 0.34543 0.34550 0.34589 0.34630 0.34699 0.34738 0.34755 0.34813 0.34849 0.34881 0.34893 0.34905 0.34991 0.34993 0.35047 0.35144 0.35243 0.35748 0.36998 0.37949 0.38145 0.39256 0.43819 0.50488 0.53080 0.57024 0.64771 0.79194 0.84292 1.28624 -2.89493611e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.97754 3.51101 3.02263 2.80760 3.21556 2.75468 2.78590 2.62216 2.77100 2.58164 2.76964 2.45016 2.48615 2.20080 2.89238 2.06718 2.05531 2.07328 2.06205 2.89246 2.05706 2.06591 2.06571 2.06229 2.06467 2.89295 2.06583 2.05883 2.85997 2.06589 2.06624 2.89074 2.07254 2.06636 2.06636 2.06343 2.06279 2.06770 2.06342 2.06611 1.72099 1.82522 1.99337 1.89802 2.06097 1.77490 1.89473 2.13376 2.12773 2.23106 1.92432 1.92353 2.09242 2.18074 2.19336 1.76996 1.91988 1.93599 1.94881 1.98755 1.89881 1.78797 1.93112 1.93015 1.94682 1.96621 1.90002 1.89164 2.09270 2.29882 1.98227 1.89528 1.85520 1.92482 1.93341 1.86813 1.94947 1.93141 1.91432 1.89890 1.88753 1.88036 2.01239 1.79284 1.88065 1.93556 1.93687 1.89774 1.86949 1.89030 1.90019 1.95590 1.94665 1.89966 2.00637 1.86176 1.89933 1.91631 1.92515 1.84733 1.91503 1.93066 1.92766 1.89526 1.89853 1.89604 1.94195 1.94195 1.93355 1.87487 1.88062 1.88835 3.24091 3.13448 -2.82062 -0.54186 1.57718 -1.15931 3.01646 1.01445 1.19178 -1.04658 -3.11674 -2.32116 0.83570 2.04253 -1.08380 -0.14286 3.01400 -3.03296 1.13741 -0.92564 2.78388 -1.43452 0.66707 -0.37057 1.69422 -2.48738 -3.02773 0.12021 0.12767 -3.00757 -0.41526 1.66191 -2.51458 3.14015 -1.06587 1.04082 0.19379 -2.95518 2.89606 -0.25290 1.34518 -2.78980 -0.78514 -1.31801 0.83019 2.83485 -3.07551 0.07415 0.45181 -1.61429 2.52594 -1.59201 2.62507 0.48212 2.53216 0.46606 -1.67689 -1.02294 1.09554 -3.11541 3.12833 -1.03638 1.03586 1.06338 -3.10133 -1.02909 -0.95119 -3.07978 1.21761 1.07660 -1.05199 -3.03778 -3.09531 1.05928 -0.92651 -3.14119 -1.05056 1.04921 -1.07040 1.02024 3.12000 1.06443 -3.12812 -1.02836 -1.00509 1.08496 -3.09678 1.09372 -3.09942 -0.99797 3.12297 -1.07017 1.03128 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 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 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00004 -0.00002 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -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 -0.00003 -0.00010 -0.00010 -0.00010 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00014 -0.00004 -0.00013 -0.00003 -0.00012 -0.00002 -0.00026 -0.00025 -0.00026 0.00006 0.00006 0.00006 -0.00003 -0.00003 -0.00002 -0.00006 -0.00005 0.00004 0.00004 0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00004 -0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00008 -0.00008 0.00016 0.00017 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00004 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00004 -0.00010 -0.00011 -0.00010 0.00001 0.00001 0.00002 -0.00005 -0.00004 -0.00005 -0.00010 -0.00002 -0.00008 -0.00000 -0.00009 -0.00001 0.00020 0.00019 0.00021 0.00009 0.00011 0.00010 0.00003 0.00004 0.00003 -0.00006 -0.00001 0.00001 0.00006 0.00007 0.00008 0.00007 -0.00009 -0.00008 -0.00009 -0.00005 -0.00011 0.00011 0.00005 0.00001 0.00003 0.00002 -0.00016 -0.00015 -0.00015 0.00009 0.00016 -0.00006 -0.00007 -0.00005 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00005 0.00005 0.00006 0.00006 0.00004 0.00005 0.00004 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00005 0.00005 0.00006 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00002 0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -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 -0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00006 -0.00004 0.00005 -0.00001 0.00003 0.00001 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00020 -0.00021 -0.00020 0.00003 0.00003 0.00004 -0.00006 -0.00006 -0.00005 -0.00024 -0.00006 -0.00021 -0.00003 -0.00021 -0.00003 -0.00006 -0.00006 -0.00006 0.00015 0.00016 0.00016 0.00000 0.00001 0.00001 -0.00011 -0.00006 0.00005 0.00010 0.00007 0.00009 0.00008 -0.00014 -0.00012 -0.00013 -0.00007 -0.00014 0.00014 0.00007 -0.00000 0.00000 0.00000 -0.00024 -0.00023 -0.00023 0.00025 0.00033 -0.00004 -0.00006 -0.00004 -0.00006 -0.00007 -0.00005 -0.00006 -0.00007 -0.00006 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00004 0.00003 0.00003 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 3.97752 3.51106 3.02264 2.80759 3.21554 2.75465 2.78592 2.62217 2.77098 2.58162 2.76964 2.45016 2.48615 2.20080 2.89239 2.06717 2.05531 2.07328 2.06206 2.89245 2.05706 2.06591 2.06571 2.06229 2.06468 2.89293 2.06583 2.05883 2.85997 2.06589 2.06624 2.89074 2.07254 2.06636 2.06636 2.06343 2.06279 2.06770 2.06342 2.06611 1.72097 1.82519 1.99339 1.89803 2.06096 1.77490 1.89472 2.13383 2.12768 2.23110 1.92431 1.92355 2.09243 2.18079 2.19336 1.76996 1.91988 1.93598 1.94882 1.98755 1.89881 1.78798 1.93113 1.93016 1.94683 1.96620 1.90000 1.89164 2.09270 2.29882 1.98227 1.89528 1.85520 1.92482 1.93340 1.86813 1.94948 1.93142 1.91432 1.89891 1.88752 1.88036 2.01238 1.79283 1.88062 1.93556 1.93690 1.89774 1.86950 1.89031 1.90019 1.95589 1.94665 1.89965 2.00638 1.86176 1.89935 1.91630 1.92514 1.84731 1.91504 1.93065 1.92766 1.89526 1.89853 1.89604 1.94195 1.94195 1.93356 1.87487 1.88061 1.88835 3.24088 3.13450 -2.82082 -0.54207 1.57698 -1.15928 3.01649 1.01449 1.19172 -1.04664 -3.11680 -2.32140 0.83564 2.04232 -1.08383 -0.14307 3.01397 -3.03302 1.13734 -0.92570 2.78403 -1.43435 0.66723 -0.37057 1.69424 -2.48737 -3.02785 0.12015 0.12772 -3.00747 -0.41519 1.66199 -2.51451 3.14001 -1.06600 1.04069 0.19371 -2.95532 2.89620 -0.25283 1.34518 -2.78979 -0.78514 -1.31825 0.82996 2.83461 -3.07526 0.07447 0.45177 -1.61435 2.52590 -1.59207 2.62500 0.48206 2.53210 0.46599 -1.67695 -1.02291 1.09558 -3.11538 3.12835 -1.03634 1.03589 1.06340 -3.10129 -1.02906 -0.95119 -3.07978 1.21762 1.07659 -1.05200 -3.03779 -3.09529 1.05930 -0.92649 -3.14115 -1.05052 1.04924 -1.07034 1.02029 3.12005 1.06446 -3.12809 -1.02833 -1.00512 1.08493 -3.09681 1.09369 -3.09945 -0.99800 3.12292 -1.07022 1.03123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001601 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.799565e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 14 3 4 5 15 9 11 10 11 12 11 19 19 10 20 21 22 23 13 24 25 26 27 28 16 29 30 17 31 32 18 33 34 38 39 40 35 36 37 2.1048 1.8579 1.5995 1.4857 1.7016 1.4577 1.4742 1.3876 1.4664 1.3661 1.4656 1.2966 1.3156 1.1646 1.5306 1.0939 1.0876 1.0971 1.0912 1.5306 1.0886 1.0932 1.0931 1.0913 1.0926 1.5309 1.0932 1.0895 1.5134 1.0932 1.0934 1.5297 1.0967 1.0935 1.0935 1.0919 1.0916 1.0942 1.0919 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 1 1 1 3 3 4 2 2 2 9 10 10 11 11 5 5 5 10 10 20 6 6 6 9 9 22 5 5 6 6 6 6 13 13 24 12 12 12 26 26 27 1 1 1 16 16 29 3 3 3 17 17 31 14 14 14 18 18 33 15 15 15 38 38 39 16 16 16 35 35 36 1 2 2 2 2 2 2 3 5 5 5 6 6 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 3 4 5 4 5 5 15 9 11 11 11 12 12 19 10 20 21 20 21 21 9 22 23 22 23 23 6 7 7 13 24 25 24 25 25 26 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 38 39 40 39 40 40 35 36 37 36 37 37 98.6053 104.5772 114.2119 108.7486 118.0846 101.694 108.56 122.2557 121.9098 127.83 110.2554 110.2099 119.8868 124.9471 125.67 101.411 110.0007 110.9241 111.6586 113.8783 108.7937 102.4434 110.6451 110.5896 111.5446 112.6556 108.8631 108.3831 119.9028 131.7128 113.5756 108.5914 106.2953 110.2839 110.7762 107.0362 111.6967 110.6618 109.6827 108.7992 108.1473 107.7368 115.3014 102.7221 107.7534 110.8992 110.9745 108.7324 107.1138 108.3061 108.8729 112.0646 111.5348 108.8425 114.9567 106.6711 108.8238 109.7964 110.303 105.8439 109.7231 110.6187 110.4468 108.5906 108.7777 108.6351 111.2656 111.2654 110.7845 107.422 107.7513 108.1944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 7 19 8 12 -1 185.6905 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 14 14 14 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 11 11 11 2 2 9 9 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 14 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 14 14 14 3 3 3 5 5 5 5 5 5 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 16 29 30 15 15 15 9 11 9 11 9 11 17 31 32 10 20 21 10 20 21 6 7 6 7 9 22 23 9 22 23 5 7 5 7 13 24 25 13 24 25 5 6 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 35 36 37 35 36 37 35 36 -161.6094 -31.0461 90.3655 -66.4236 172.8305 58.1236 68.2841 -59.9646 -178.5763 -132.9927 47.882 117.0282 -62.097 -8.1853 172.6894 -173.7756 65.1686 -53.0351 159.5043 -82.1917 38.2201 -21.2321 97.0718 -142.5163 -173.4764 6.8872 7.3151 -172.3213 -23.7924 95.2203 -144.0751 179.9173 -61.07 59.6345 11.1031 -169.3192 165.9322 -14.4901 77.0734 -159.8436 -44.9853 -75.5165 47.5665 162.4248 -176.2139 4.2484 25.8871 -92.4918 144.7259 -91.2156 150.4056 27.6232 145.0822 26.7034 -96.079 -58.6101 62.7697 -178.5001 179.2402 -59.38 59.3503 60.9273 -177.6929 -58.9627 -54.499 -176.4584 69.7641 61.6849 -60.2745 -174.052 -177.3484 60.6923 -53.0853 -179.9768 -60.1924 60.1151 -61.3291 58.4553 178.7627 60.9873 -179.2283 -58.9208 -57.5872 62.1636 -177.4323 62.6655 -177.5837 -57.1796 178.9328 -61.3164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484522994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9567,.8409,.2251;1.0787,-.6402,-.9325;.7442,.0987,-2.3013;1.8354,-1.9079,-.9844;-.4707,-.9453,-.3235;-2.4548,-.6511,.6056;-1.1945,1.2322,-.2225;-2.6068,3.1675,.3759;-.9788,-2.2939,-.1149;-2.1185,-2.0382,.8638;-1.4114,-.0109,.0284;-3.5225,-.0192,1.3577;-3.1178,.388,2.7665;2.9069,-.2102,1.3816;1.7907,.6106,-3.1395;2.0549,-.9839,2.3757;1.2125,.8783,-4.5075;1.1129,-.1236,3.202;-1.9819,2.2247,.1211;-1.3403,-2.7183,-1.0542;-.2128,-2.9536,.284;-1.7992,-2.1822,1.9023;-2.9756,-2.6868,.6804;-3.8918,.8433,.8074;-4.3455,-.7358,1.3899;-2.7606,-.4607,3.351;-2.3383,1.1487,2.7506;-3.9747,.8115,3.2893;3.5512,.5017,1.9015;3.5457,-.878,.8068;2.6089,-.1116,-3.2014;2.1853,1.5282,-2.6977;2.7425,-1.5177,3.0383;1.4978,-1.7594,1.8456;1.6566,.6427,3.7567;.3817,.3879,2.5758;.5692,-.7287,3.9277;1.9858,1.2907,-5.1554;.8406,-.0364,-4.9672;.3962,1.5978,-4.4571; 0.000000 2.074775 0.000000 2.898931 1.591126 0.000000 3.005581 1.477296 2.636590 0.000000 3.063286 1.692469 2.545145 2.584925 0.000000 4.672524 3.853719 4.387020 4.744890 2.210513 0.000000 3.206804 3.029423 3.060217 4.429610 2.296851 2.412668 0.000000 5.124653 5.458383 5.273956 6.880739 4.686951 3.828581 2.469470 0.000000 4.308133 2.763371 3.670651 2.970721 1.456179 2.323014 3.534330 5.720024 0.000000 5.030378 3.924631 4.772759 4.366546 2.306362 1.450410 3.567798 5.251290 1.523859 0.000000 3.479711 2.742204 3.175852 3.894412 1.371786 1.353437 1.286559 3.413539 2.328049 2.303880 0.000000 5.660821 5.177015 5.622015 6.144971 3.605215 1.450855 3.079393 3.457999 3.716616 2.508278 2.494801 0.000000 5.693443 5.687752 6.378250 6.623889 4.281716 2.487773 3.653226 3.701636 4.480037 3.241217 3.250929 1.521352 0.000000 1.828932 2.980288 4.282094 3.102930 3.854292 5.435457 4.634070 6.543795 4.656193 5.372565 4.529705 6.432300 6.210726 0.000000 3.376516 2.634848 1.435142 3.314991 3.932478 5.800121 4.219768 6.183343 5.025342 6.190615 4.546938 6.989348 7.682694 4.728581 0.000000 2.822173 3.466310 4.976419 3.491795 3.696731 4.856083 4.713822 6.554782 4.138005 4.562363 4.297891 5.751078 5.365813 1.520793 5.747142 0.000000 4.790872 3.886460 2.386249 4.534644 4.864612 6.475459 4.927483 6.608723 5.844583 6.960726 5.315012 7.591166 8.479579 6.223880 1.509103 7.180244 0.000000 3.241001 4.166719 5.520089 4.607778 3.951135 4.443834 4.346120 5.714393 4.481866 4.424333 4.056614 4.989927 4.283717 2.557292 6.419669 1.519908 7.774900 0.000000 4.175931 4.322599 4.221304 5.733471 3.539789 2.954438 1.312658 1.159499 4.634605 4.329250 2.309089 2.989621 3.414998 5.605123 5.241059 5.627957 5.782771 4.958196 0.000000 5.017448 3.191325 3.719677 3.278281 2.105640 2.875777 4.039724 6.188065 1.092234 2.178680 2.916678 4.226591 5.235108 5.501110 5.023243 5.128357 5.601558 5.555648 5.121127 0.000000 4.371278 2.915300 4.112886 2.626313 2.113910 3.229735 4.329052 6.573244 1.086762 2.192222 3.187662 4.551651 5.076240 4.296882 5.332634 3.660268 6.298607 4.275583 5.474522 1.765591 0.000000 5.104803 4.323844 5.416817 4.649621 2.872107 2.110842 4.066772 5.621583 2.180538 1.096066 2.894256 2.818743 3.015249 5.129026 6.790169 4.063734 7.715072 3.795635 4.756792 3.039548 2.393858 0.000000 6.081061 4.819394 5.521446 5.150182 3.211696 2.102533 4.398383 5.873804 2.184938 1.090317 3.167362 2.806000 3.718351 6.420930 6.941275 5.574908 7.560680 5.444563 5.042093 2.384102 2.803800 1.769620 0.000000 5.877410 5.471123 5.631213 6.601574 4.022633 2.082994 2.913270 2.690604 4.379259 3.383860 2.736561 1.087680 2.155113 6.903698 6.922558 6.415690 7.369012 5.631628 2.454975 4.760271 5.312700 3.838182 3.649225 0.000000 6.600018 5.901169 6.342416 6.724224 4.241867 2.048642 4.049854 4.391680 4.003328 2.632943 3.314824 1.091638 2.159830 7.271359 7.744687 6.480581 8.262891 5.783726 3.995090 4.351433 4.818775 2.972947 2.487242 1.743166 0.000000 5.806797 5.755050 6.674237 6.481856 4.356653 2.768951 4.253030 4.694537 4.306774 3.014509 3.614218 2.179175 1.090601 6.005170 7.999259 4.941079 8.906972 3.890996 4.271989 5.149740 4.702406 2.446805 3.483344 3.074045 2.536361 0.000000 4.992022 5.332997 6.010476 6.380707 4.162025 2.802456 3.186558 3.128366 4.680895 3.710063 3.100655 2.169448 1.089298 5.588642 7.213216 4.897846 8.084574 3.705856 2.863358 5.515942 5.237401 3.479259 4.404800 2.506448 3.070993 1.768881 0.000000 6.676227 6.742943 7.350576 7.708279 5.330697 3.413439 4.498784 3.988730 5.496125 4.177223 4.228525 2.150753 1.089416 7.213817 8.637639 6.357186 9.364883 5.173515 4.000753 6.185871 6.112220 3.952068 4.476843 2.483509 2.477704 1.759564 1.755458 0.000000 2.338321 3.930520 5.070055 4.132648 4.818724 6.251451 5.250373 6.881514 5.692350 6.298736 5.329040 7.113726 6.725876 1.091933 5.340670 2.161223 6.832745 2.833326 6.062466 6.559856 5.359403 5.985825 7.365902 7.530709 8.009397 6.547261 5.985497 7.659050 0.000000 2.412002 3.027796 4.296792 2.682126 4.172905 6.008131 5.289752 7.376005 4.829625 5.782073 5.092169 7.141477 7.060162 1.088347 4.568236 2.166861 6.063787 3.496378 6.375805 5.542792 4.325180 5.609670 6.768615 7.634030 7.913927 6.812992 6.519779 8.097733 1.761327 0.000000 3.615715 2.787345 2.081250 2.956378 4.296707 6.358122 5.014555 7.124168 5.211614 6.525818 5.157962 7.641238 8.286234 4.593718 1.093120 5.672070 2.153064 6.575819 6.129654 5.196357 5.309134 7.054570 7.272345 7.696828 8.356644 8.478687 7.841520 9.291144 5.225296 4.186926 0.000000 3.011232 3.007185 2.068234 3.855506 4.337039 6.098559 4.199738 5.924477 5.593881 6.627732 4.768332 7.170820 7.699478 4.492589 1.092228 5.662828 2.155013 6.219724 5.079033 5.758858 5.893043 7.127705 7.470824 7.048842 8.030316 8.062597 7.091640 8.619991 4.906333 4.463402 1.766932 0.000000 3.754232 4.393751 5.925979 4.142128 4.685454 5.803489 5.804640 7.593036 4.938967 5.350588 5.346434 6.657337 6.168342 2.116898 6.603048 1.093919 8.063507 2.150749 6.695870 5.904154 4.287386 4.728467 6.294627 7.386746 7.318950 5.612402 5.745152 7.113925 2.454456 2.456431 6.397569 6.518416 0.000000 3.098092 3.024242 4.606271 2.853985 3.040222 4.288291 4.524967 6.578987 3.203661 3.757659 3.850104 5.335793 5.173382 2.144937 5.527554 1.092126 6.884825 2.159540 5.563767 4.169369 2.605979 3.324498 4.714795 6.074529 5.949767 4.699737 4.898185 6.216287 3.054852 2.459598 5.424246 5.650060 1.740673 0.000000 3.549844 4.895691 6.150404 5.386586 4.867687 5.339157 4.930474 5.998420 5.527934 5.459609 4.872329 5.746008 4.882655 2.816314 6.897509 2.170542 8.279414 1.091099 5.381315 6.589512 5.337316 4.833291 6.481143 6.286701 6.597417 4.570961 4.150627 5.653150 2.655389 3.818786 7.063324 6.536273 2.522336 3.073616 0.000000 2.865657 3.721717 4.899153 4.478825 3.303027 3.606530 3.320767 4.636471 4.035277 3.881789 3.140635 4.110055 3.504696 2.856695 5.890633 2.172933 7.148705 1.090126 3.871142 5.078477 4.095315 3.437347 4.931274 4.647252 5.001475 3.345902 2.829785 4.434662 3.242481 3.839696 6.211821 5.688928 3.068965 2.527868 1.756317 0.000000 4.254161 4.887557 6.286121 5.207935 4.381813 4.492934 4.917211 6.154854 4.603118 4.280880 4.431938 4.883669 4.023568 3.495181 7.295889 2.163566 8.610904 1.090125 5.451614 5.694152 4.340270 3.438557 5.190734 5.666304 5.531139 3.389966 3.655634 4.840050 3.809443 4.315315 7.440768 7.183405 2.477234 2.501932 1.758499 1.763354 0.000000 5.399352 4.731263 3.332929 5.258425 5.863610 7.528557 5.869573 7.430382 6.858948 8.009859 6.333011 8.630078 9.466764 6.770027 2.136511 7.867446 1.089946 8.521034 6.667585 6.629892 7.241180 8.729213 8.630933 8.384590 9.329173 9.897243 9.012373 10.347504 7.271378 6.533302 2.484504 2.477192 8.694618 7.652184 8.941671 7.947362 9.412071 0.000000 5.382904 4.086655 2.671097 4.511664 4.910235 6.503422 5.316408 7.120379 5.652594 6.838464 5.479845 7.683898 8.698343 6.678854 2.159148 7.502767 1.089192 8.174207 6.242644 5.221228 6.098756 7.665784 7.313298 7.517721 8.233996 9.074284 8.430593 9.595686 7.403814 6.431532 2.500126 3.067093 8.360611 7.058043 8.788261 7.568942 8.925935 1.762978 0.000000 4.993099 4.230558 2.648727 5.140126 4.930085 6.230320 4.538308 5.902585 5.990871 6.917800 5.096560 7.196037 8.123621 6.607751 2.157583 7.490253 1.089257 7.882769 5.196958 5.764025 6.600259 7.716903 7.491377 6.831619 7.881430 8.670039 7.722033 8.929173 7.182419 6.614904 3.065078 2.510225 8.449376 7.225564 8.364613 7.136260 8.703252 1.763175 1.768718 0.000000 C11H21N4O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3701,1.0318,-1.3594;1.4721,.1827,.5309;2.0856,-1.2609,.2639;2.1069,1.0382,1.5545;-.0991,-.2024,1.0285;-2.2196,-.8251,.9855;-.7567,-1.3176,-.8687;-2.2568,-2.4035,-2.5024;-.5974,.1097,2.3606;-2.104,.043,2.1417;-1.0617,-.8367,.2849;-3.5319,-1.1422,.4541;-4.1383,-.0243,-.3807;1.3696,2.7998,-.8912;3.4165,-1.4144,-.2508;.0916,3.2732,-.2164;3.8517,-2.8406,-.0184;-1.1766,3.0059,-1.0104;-1.5979,-1.8859,-1.7009;-.2605,-.6377,3.0823;-.2573,1.0854,2.6973;-2.5269,1.0334,1.938;-2.6291,-.3792,2.999;-3.4749,-2.0592,-.1282;-4.1686,-1.3649,1.3124;-4.2268,.9053,.1827;-3.546,.1687,-1.2743;-5.1378,-.3081,-.7082;1.5139,3.3151,-1.843;2.2404,2.9998,-.2698;4.0948,-.7181,.2491;3.4167,-1.1765,-1.3168;.1995,4.3483,-.0461;.0216,2.825,.7771;-1.1325,3.467,-1.9983;-1.341,1.9385,-1.1588;-2.049,3.4123,-.4985;4.853,-2.9864,-.4235;3.8805,-3.0787,1.0441;3.1825,-3.5431,-.5133; 0.3909212 0.2672787 0.2242887 -88.85705 -77.18584 -19.16470 -19.09611 -14.37182 -14.36515 -14.32325 -14.27550 -10.31555 -10.24138 -10.24061 -10.23977 -10.22606 -10.21190 -10.21082 -10.18359 -10.17601 -10.17152 -10.16780 -7.94498 -6.66953 -5.90846 -5.90486 -5.89900 -4.83161 -4.83103 -4.83000 -1.08713 -1.05788 -0.99491 -0.95334 -0.93692 -0.87363 -0.83019 -0.80159 -0.78056 -0.77686 -0.75696 -0.69896 -0.68746 -0.67190 -0.65019 -0.64195 -0.61117 -0.59088 -0.56363 -0.54475 -0.52432 -0.50260 -0.49799 -0.49017 -0.48015 -0.47647 -0.46698 -0.46012 -0.45045 -0.43939 -0.43208 -0.42944 -0.41635 -0.40744 -0.40275 -0.40111 -0.39592 -0.39043 -0.38397 -0.37617 -0.37132 -0.36953 -0.36077 -0.35807 -0.35028 -0.34166 -0.33844 -0.32544 -0.31571 -0.30107 -0.27944 -0.26949 -0.25477 -0.24626 -0.02157 -0.01686 -0.00755 0.00138 0.00380 0.00895 0.01370 0.01958 0.02238 0.02559 0.02972 0.03359 0.03730 0.04352 0.04809 0.05078 0.05514 0.05736 0.06241 0.06445 0.06776 0.06988 0.07454 0.07573 0.07768 0.08118 0.08549 0.08771 0.09281 0.09483 0.09734 0.10007 0.10529 0.11141 0.11219 0.11472 0.12119 0.12516 0.12624 0.12689 0.13018 0.13314 0.13490 0.13814 0.14050 0.14507 0.14689 0.14795 0.15044 0.15257 0.15792 0.16517 0.17096 0.17183 0.17501 0.17775 0.17873 0.18243 0.18283 0.18596 0.19167 0.19246 0.19821 0.19889 0.20412 0.20795 0.21048 0.21446 0.21575 0.21767 0.22060 0.22351 0.23023 0.23154 0.23316 0.23492 0.23917 0.24530 0.24673 0.25243 0.25683 0.25829 0.25953 0.26559 0.27197 0.27341 0.28418 0.28703 0.29109 0.29389 0.29732 0.29873 0.30353 0.30779 0.31003 0.31354 0.31635 0.32271 0.32827 0.32885 0.33246 0.33519 0.33923 0.34432 0.34973 0.35313 0.35464 0.36075 0.36674 0.37683 0.38133 0.38562 0.39028 0.39469 0.39935 0.40270 0.41568 0.41986 0.42844 0.43453 0.44147 0.44319 0.45243 0.46088 0.46800 0.47316 0.47788 0.48438 0.49924 0.50373 0.51440 0.52053 0.52716 0.53965 0.54346 0.54776 0.55427 0.55973 0.57099 0.57528 0.58909 0.59745 0.60248 0.60279 0.61032 0.61955 0.62549 0.63261 0.63591 0.63933 0.64804 0.65482 0.65794 0.66384 0.67138 0.67416 0.67716 0.68232 0.68663 0.69300 0.69912 0.70227 0.70427 0.71116 0.72193 0.72584 0.72984 0.73654 0.74127 0.74349 0.75428 0.75726 0.76309 0.77060 0.77094 0.78189 0.79099 0.79926 0.80625 0.81756 0.82074 0.82685 0.84027 0.84892 0.85951 0.87000 0.88765 0.90038 0.90858 0.91496 0.91978 0.93660 0.94424 0.95470 0.95738 0.97689 0.98184 0.98419 0.99692 1.00641 1.00854 1.01270 1.03348 1.03838 1.04241 1.04777 1.07659 1.08649 1.08730 1.09075 1.10529 1.12686 1.13359 1.13628 1.14907 1.15720 1.17369 1.18516 1.19067 1.21795 1.22127 1.22950 1.23359 1.24562 1.25014 1.26024 1.28185 1.29044 1.29892 1.31728 1.32032 1.32935 1.34026 1.36362 1.36769 1.39259 1.40623 1.42235 1.44169 1.44472 1.45614 1.46071 1.48548 1.49714 1.49775 1.50471 1.51989 1.53099 1.53746 1.54198 1.55037 1.55431 1.55596 1.56071 1.56923 1.57313 1.57996 1.58532 1.60260 1.61027 1.61587 1.62138 1.62430 1.63587 1.63704 1.64222 1.65077 1.65151 1.65616 1.66032 1.67304 1.68083 1.68889 1.69716 1.70405 1.72042 1.73510 1.74037 1.74191 1.74842 1.76324 1.76637 1.77340 1.77405 1.78210 1.78635 1.79789 1.81232 1.81650 1.82917 1.83958 1.85467 1.86471 1.87440 1.88309 1.89795 1.91872 1.92681 1.95449 1.96415 1.98171 1.99519 2.00420 2.01735 2.02269 2.03714 2.04725 2.06573 2.08572 2.09959 2.10425 2.10965 2.11384 2.12921 2.13199 2.14323 2.14975 2.16944 2.17711 2.18439 2.19159 2.22226 2.23911 2.25078 2.25679 2.27135 2.28767 2.30589 2.31454 2.32754 2.33219 2.34911 2.36793 2.37332 2.38191 2.45201 2.45814 2.47737 2.47910 2.48227 2.49205 2.49359 2.49994 2.50468 2.51361 2.52220 2.52697 2.53337 2.55508 2.56079 2.56697 2.57189 2.57597 2.58403 2.59961 2.61940 2.62437 2.63192 2.63713 2.65273 2.66023 2.66544 2.67192 2.68437 2.68800 2.69640 2.70329 2.72061 2.73322 2.74755 2.74949 2.76764 2.77765 2.79161 2.80404 2.82522 2.84293 2.84825 2.86471 2.87045 2.87868 2.89184 2.89949 2.90665 2.91368 2.92651 2.94074 2.95187 2.95957 2.96821 2.97670 2.99942 3.01481 3.01900 3.03611 3.04561 3.05862 3.08487 3.11645 3.12140 3.13464 3.20565 3.24322 3.26343 3.27049 3.30569 3.35348 3.36825 3.39584 3.47797 3.54468 3.57219 3.60559 3.61412 3.63127 3.74644 3.75315 3.77770 3.80418 3.80841 3.81285 3.81984 3.82173 3.82391 3.82981 3.83265 3.84212 3.88640 3.98896 4.00781 4.04312 4.05409 4.08686 4.08961 4.09965 4.20261 4.23857 4.24480 4.30093 4.38624 4.54581 4.67781 4.74459 4.95183 5.04953 5.10484 5.11878 5.13946 5.17557 5.21343 5.29051 5.53851 7.34295 8.01617 14.02852 14.06238 14.16515 17.41677 17.49565 17.52738 23.84338 23.84581 23.86380 23.87232 23.90249 23.91228 23.92773 23.97855 23.99205 23.99887 24.49251 35.48430 35.62929 35.71940 35.97715 49.91762 49.96802 163.47870 189.21842 1-A. -0.4889 3.2336 4.5411 5.5961 -120.7795 -132.8374 -139.8464 -12.7044 -21.2633 -15.2403 10.3749 -1.6830 -8.6920 -12.7044 -21.2633 -15.2403 20.1431 45.3843 60.0612 38.7237 -15.0717 22.1052 14.5892 28.6413 21.2243 19.8815 -3757.4851 -2455.4094 -1443.7803 -111.1190 -134.6900 -63.6648 -109.3783 -143.2969 -123.9438 -1097.5685 -988.4506 -714.4018 -84.1905 -101.9626 -95.1191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0621,.8417,.1733;1.1498,-.6869,-.9497;.8004,-.0022,-2.3524;1.9056,-1.9659,-.9648;-.4008,-.9816,-.314;-2.4099,-.7061,.6215;-1.2087,1.1972,-.2947;-2.6726,3.1223,.2417;-.886,-2.3474,-.0447;-2.0117,-2.077,.9565;-1.3795,-.052,.0076;-3.4903,-.0562,1.3687;-3.0649,.4407,2.7525;2.8978,-.2145,1.4531;1.8327,.4121,-3.2945;1.9561,-.9655,2.398;1.1391,1.15,-4.4192;.9404,-.0866,3.13;-2.0253,2.1805,.0171;-1.2651,-2.7983,-.9664;-.0877,-2.9727,.3486;-1.6525,-2.1335,1.9916;-2.8535,-2.761,.8373;-3.8762,.7695,.7735;-4.2929,-.7938,1.4515;-2.6855,-.3736,3.3753;-2.2922,1.2065,2.6659;-3.9214,.8883,3.2622;3.506,.5089,2.0025;3.5604,-.9052,.9327;2.3527,-.4818,-3.6491;2.5488,1.0543,-2.7747;2.5901,-1.4857,3.1262;1.443,-1.7498,1.8349;1.4384,.693,3.7144;.268,.4105,2.4278;.3352,-.6834,3.8178;1.8779,1.4811,-5.1542;.4183,.4995,-4.9189;.6113,2.024,-4.0333; 0.000000 2.104825 0.000000 2.946762 1.599509 0.000000 3.033583 1.485716 2.646374 0.000000 3.102918 1.701602 2.560701 2.590786 0.000000 4.753469 3.891089 4.432315 4.767307 2.233250 0.000000 3.323237 3.088982 3.115996 4.489299 2.323857 2.429956 0.000000 5.255773 5.526307 5.343502 6.950205 4.723488 3.856099 2.477163 0.000000 4.348515 2.778630 3.697201 2.963990 1.474235 2.336682 3.568061 5.761191 0.000000 5.072312 3.944744 4.812605 4.364511 2.325704 1.466352 3.595916 5.289624 1.530582 0.000000 3.559672 2.777967 3.213095 3.924391 1.387587 1.366144 1.296571 3.435525 2.348443 2.323924 0.000000 5.750235 5.225328 5.679794 6.181331 3.637726 1.465630 3.089285 3.470102 3.745681 2.537720 2.511631 0.000000 5.753201 5.722044 6.418460 6.657041 4.303915 2.507060 3.647315 3.694454 4.510626 3.267101 3.258514 1.530623 0.000000 1.857945 3.008742 4.350461 3.146163 3.819972 5.394877 4.680958 6.605368 4.594569 5.274346 4.517924 6.390648 6.137671 0.000000 3.501866 2.678083 1.457713 3.329820 3.976743 5.880927 4.343521 6.336240 5.056407 6.248664 4.630097 7.092271 7.781652 4.905850 0.000000 2.868233 3.454754 4.983010 3.508849 3.593125 4.720712 4.684459 6.540988 3.994284 4.365430 4.204193 5.616932 5.226202 1.530884 5.858168 0.000000 4.694458 3.925728 2.390357 4.714775 4.875195 6.438096 4.746206 6.335847 5.955558 7.017022 5.233033 7.509125 8.343274 6.280055 1.513429 7.184515 0.000000 3.295807 4.129013 5.484870 4.607733 3.802789 4.230906 4.242083 5.629632 4.304187 4.171432 3.890097 4.768034 4.057392 2.580659 6.505369 1.529712 7.652404 0.000000 4.303928 4.386138 4.285228 5.797347 3.570357 2.974164 1.315612 1.164612 4.669471 4.359941 2.324063 2.996027 3.404440 5.659960 5.383185 5.605158 5.545839 4.860577 0.000000 5.061574 3.207831 3.742387 3.278203 2.114985 2.865221 4.052001 6.204325 1.093902 2.185222 2.916151 4.233648 5.249863 5.464479 5.032199 5.005529 5.769807 5.385054 5.131653 0.000000 4.382043 2.905505 4.111949 2.590774 2.121685 3.256431 4.365610 6.621277 1.087622 2.207560 3.211758 4.596109 5.127701 4.211994 5.330768 3.522227 6.421326 4.137959 5.515387 1.773733 0.000000 5.094732 4.312377 5.424855 4.629051 2.865166 2.118568 4.064181 5.632590 2.186254 1.097133 2.888497 2.842706 3.033254 4.967625 6.824161 3.814596 7.724766 3.494102 4.759038 3.056441 2.419050 0.000000 6.130582 4.849930 5.579988 5.150614 3.241526 2.113360 4.433342 5.916165 2.195459 1.091192 3.193730 2.829184 3.736849 6.319906 7.007221 5.365796 7.672535 5.177110 5.077184 2.403699 2.816539 1.780033 0.000000 5.968981 5.509160 5.677725 6.628199 4.040638 2.085738 2.905005 2.695743 4.396074 3.407660 2.737623 1.088551 2.164017 6.878711 7.019098 6.297986 7.229222 5.430023 2.447215 4.751186 5.341945 3.854346 3.676223 0.000000 6.685478 5.949837 6.406087 6.755302 4.277917 2.059706 4.065177 4.407401 4.032277 2.663738 3.335125 1.093232 2.173725 7.214025 7.842341 6.322640 8.231061 5.541224 4.005814 4.362522 4.862833 3.009728 2.513774 1.754253 0.000000 5.854052 5.789107 6.715358 6.515394 4.381827 2.787451 4.256418 4.694794 4.339436 3.034201 3.626384 2.185141 1.093125 5.907045 8.094341 4.780147 8.814953 3.645469 4.270492 5.171789 4.760703 2.465593 3.488473 3.081224 2.541969 0.000000 5.030522 5.339021 6.017329 6.392794 4.152687 2.802019 3.152596 3.113153 4.685633 3.712450 3.079527 2.170850 1.091319 5.515965 7.291962 4.778833 7.872462 3.512386 2.834798 5.503386 5.262595 3.466945 4.404573 2.506250 3.078847 1.776165 0.000000 6.733953 6.777817 7.389991 7.743913 5.355381 3.435096 4.483895 3.959022 5.533454 4.213825 4.235311 2.159409 1.092578 7.140740 8.736561 6.223201 9.202248 4.960298 3.974399 6.207101 6.171943 3.986708 4.509784 2.491986 2.499282 1.769921 1.763858 0.000000 2.354062 3.962012 5.152381 4.182216 4.780314 6.195276 5.289592 6.935822 5.624920 6.182763 5.306900 7.047713 6.613926 1.093190 5.555881 2.175468 6.873960 2.865070 6.109970 6.520465 5.269909 5.795914 7.245250 7.488346 7.926207 6.403018 5.877596 7.543051 0.000000 2.423509 3.066352 4.384694 2.732063 4.153532 5.981740 5.354591 7.453098 4.775587 5.694063 5.097761 7.115074 7.001267 1.089488 4.752881 2.173623 6.223309 3.516101 6.446736 5.520594 4.233770 5.459316 6.677685 7.624492 7.871264 6.727587 6.458813 8.038705 1.773988 0.000000 4.055469 2.962335 2.078735 3.099629 4.353659 6.400814 5.172544 7.306245 5.192379 6.542429 5.242652 7.713673 8.436925 5.138221 1.093222 6.079373 2.174544 6.935932 6.300468 5.064698 5.304861 7.112392 7.240629 7.741023 8.383154 8.645066 8.019002 9.434373 5.852526 4.757191 0.000000 2.995443 2.884364 2.086053 3.579268 4.347450 6.262748 4.504475 6.374817 5.551793 6.672702 4.939329 7.407619 7.901916 4.427889 1.093410 5.584620 2.168145 6.225304 5.475867 5.714776 5.737868 7.108460 7.535810 7.345145 8.251415 8.201201 7.284135 8.850740 4.902564 4.313691 1.778424 0.000000 3.796764 4.396131 5.951412 4.175582 4.586397 5.646362 5.773370 7.566384 4.783392 5.121933 5.247819 6.488773 5.985787 2.123623 6.738028 1.096742 8.123134 2.163160 6.664074 5.773721 4.134848 4.439206 6.041374 7.241139 7.117570 5.397310 5.594354 6.932112 2.465796 2.467759 6.853366 6.424479 0.000000 3.140120 2.994950 4.582617 2.845839 2.933834 4.172054 4.500167 6.573692 3.051883 3.579561 3.766707 5.236706 5.095207 2.149308 5.579986 1.093468 6.900312 2.167138 5.548040 4.034898 2.459111 3.123037 4.525142 5.980513 5.827630 4.616398 4.835482 6.145998 3.063718 2.451725 5.701661 5.507635 1.747384 0.000000 3.598700 4.872540 6.139753 5.402126 4.734449 5.131521 4.830544 5.904364 5.364497 5.213649 4.715541 5.509602 4.611740 2.840186 7.025639 2.179768 8.151927 1.094182 5.280151 6.434944 5.205239 4.528856 6.215139 6.074491 6.338735 4.273061 3.908996 5.382372 2.690671 3.846416 7.512462 6.593329 2.533597 3.082218 0.000000 2.913348 3.659185 4.827430 4.454082 3.146861 3.417671 3.195539 4.558502 3.879584 3.680970 2.964084 3.932496 3.348791 2.873385 5.932397 2.178053 6.941682 1.091917 3.768775 4.916081 3.986900 3.217216 4.725670 4.476584 4.817242 3.199346 2.691632 4.298326 3.267328 3.847901 6.486187 5.716861 3.078248 2.529655 1.762089 0.000000 4.311655 4.836591 6.225067 5.194592 4.207401 4.213336 4.778360 6.026504 4.379397 3.954393 4.225719 4.585425 3.736190 3.518237 7.350321 2.173105 8.476735 1.093338 5.312189 5.470158 4.177856 3.064094 4.833985 5.395790 5.199179 3.068645 3.435398 4.571413 3.843288 4.332951 7.737214 7.167992 2.491267 2.509224 1.766946 1.770085 0.000000 5.368862 4.786185 3.348295 5.425246 5.889369 7.518486 5.763947 7.246814 6.957224 8.070249 6.293259 8.586623 9.382417 6.897228 2.145486 7.938996 1.093470 8.483194 6.516647 6.762312 7.347137 8.751600 8.733830 8.291751 9.321454 9.849724 8.866736 10.238134 7.403629 6.750961 2.518669 2.508825 8.824608 7.711969 8.914378 7.824599 9.357386 0.000000 5.361837 4.206736 2.642795 4.891330 4.906057 6.336247 4.951503 6.562301 5.793397 6.860238 5.273162 7.424316 8.425341 6.874600 2.155606 7.618927 1.091921 8.087068 5.758540 5.415831 6.329194 7.679523 7.380355 7.135696 8.028069 8.898846 8.085501 9.268996 7.578870 6.788763 2.513413 3.073168 8.566275 7.191816 8.695478 7.348737 8.816741 1.774616 0.000000 4.604171 4.140972 2.639461 5.197198 4.887872 6.184513 4.239516 5.501397 6.104102 6.971095 4.960033 7.094550 7.878353 6.351412 2.153195 7.218591 1.091582 7.475049 4.835467 6.015097 6.682593 7.662165 7.656662 6.694478 7.878733 8.456066 7.346956 8.663692 6.863397 6.476077 3.075658 2.505733 8.215405 7.026320 7.904617 6.668373 8.309384 1.776420 1.773577 0.000000 C11H21N4O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4491,.9902,-1.439;1.5079,.2679,.5371;2.1509,-1.1914,.4133;2.1047,1.2146,1.5144;-.0784,-.0952,1.0342;-2.2141,-.748,1.0419;-.7276,-1.4264,-.7565;-2.2082,-2.6869,-2.2912;-.6064,.3451,2.3383;-2.1157,.2665,2.0961;-1.0402,-.8221,.3471;-3.5276,-1.1273,.5138;-4.1139,-.1041,-.4619;1.2588,2.8007,-1.0677;3.5432,-1.3985,.0345;-.0629,3.1972,-.4047;3.7434,-2.8898,-.128;-1.32,2.755,-1.1558;-1.5607,-2.0849,-1.5332;-.2871,-.346,3.1239;-.2514,1.3433,2.5842;-2.5184,1.226,1.7484;-2.668,-.0472,2.9834;-3.4407,-2.1002,.0334;-4.1814,-1.2554,1.3806;-4.2238,.8797,.0018;-3.4806,-.0077,-1.3454;-5.1005,-.4358,-.7942;1.353,3.2602,-2.0551;2.1082,3.1057,-.4574;4.1786,-.9821,.8207;3.7393,-.8632,-.8985;-.0519,4.2898,-.3098;-.0753,2.8089,.6175;-1.3328,3.1511,-2.1757;-1.3767,1.6669,-1.2269;-2.2206,3.1114,-.6485;4.7791,-3.0942,-.413;3.5307,-3.4106,.8079;3.0819,-3.2812,-.9031; 0.3895312 0.2671931 0.2225552 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= 576 576 576 576 576 MxSgAt= 40 MxSgA2= 40. 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= 560 RedAO= T EigKep= 9.97D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 576 576 576 576 576 MxSgAt= 40 MxSgA2= 40. 1 -1.92342867e-01 1.27221484e+00 1.78659792e+00 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 16 15 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003279197 0.011712367 -0.000564703 -0.002686891 0.001975703 0.002037539 -0.006982705 -0.002178712 -0.001623844 0.004405882 -0.008420917 -0.001086549 0.009226633 -0.002772838 -0.003985840 -0.006292138 -0.000321437 -0.000181469 0.001153359 0.011527298 -0.002391920 -0.005725035 0.009175828 0.002565780 -0.000197779 -0.009447365 0.000340115 -0.001840192 -0.008866924 0.003255922 -0.001584349 0.000068879 -0.000046064 -0.007084313 0.002658767 0.000839860 0.000970669 0.001535691 0.004455020 0.006070353 -0.002632773 0.002600397 0.008781429 0.004646688 -0.007576363 0.000480776 -0.004087921 0.001507367 -0.001300823 0.000736621 -0.002894975 -0.003375485 0.001347049 0.002660885 0.003650874 -0.005265604 -0.001772664 -0.000576707 0.000010426 -0.001573053 0.001636326 0.000046269 -0.000026939 0.000689207 0.000798521 0.001176499 -0.001187378 -0.000352683 -0.000257234 0.000936258 0.000903604 -0.000913459 -0.000899529 -0.001326474 0.000077089 0.000701771 -0.001856576 0.000493395 0.001286692 0.001033454 -0.001087702 -0.001948620 0.000988232 0.000834603 0.000251677 0.001443074 0.000533537 -0.000180410 -0.000880060 -0.001276654 -0.000116560 -0.001831530 0.001034056 -0.000742366 0.000741030 0.001429266 0.001272176 -0.001017879 0.001226822 -0.000899859 -0.000680959 -0.001257534 0.001390766 0.001599032 0.000899677 -0.000973407 0.000515056 -0.001074269 -0.001187871 -0.001344829 0.001409080 0.002078696 0.001013818 -0.001250620 -0.000879783 -0.002139701 0.000211183 -0.001600542 0.000947772 0.001253764 0.011712367 0.003375924 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1541.19826458888 -1541.19826561787 -0.000001028992 -1541.19826560481 0.000000013056 -1541.19826563216 -0.000000027344 -1541.19826563284 -0.000000000682 -1541.19826563312 -0.000000000280 -1541.19826563315 -0.000000000036 -1541.19826563316 -0.000000000006 -1541.19826563 8 1.536723038314e+03 -7.508868014518e+03 2.489648386653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414895914 LenY= 1414560094 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) PT102342.600S Wed Sep 4 21:23:21 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.243764 0.002939 -0.045816 -0.049375 -0.216177 0.008975 0.127297 -0.342945 -0.095230 -0.284682 -0.273045 -0.214981 -0.389480 -0.805415 -0.120638 0.098382 -0.484729 -0.662998 -0.022009 0.184441 0.200416 0.166321 0.165875 0.195813 0.146565 0.126765 0.175587 0.155609 0.191119 0.245545 0.186328 0.182565 0.144099 0.150558 0.145762 0.164221 0.145889 0.145914 0.148930 0.157836 -0.00000 -88.86008 -77.18886 -19.16464 -19.09624 -14.37278 -14.36702 -14.32544 -14.27696 -10.31891 -10.24391 -10.24333 -10.24173 -10.22765 -10.21596 -10.21250 -10.18731 -10.17742 -10.17357 -10.17094 -7.94697 -6.67147 -5.91052 -5.90707 -5.90094 -4.83364 -4.83305 -4.83198 -1.07898 -1.04846 -0.99063 -0.94869 -0.92988 -0.87124 -0.82516 -0.79846 -0.77943 -0.77341 -0.75432 -0.69606 -0.68462 -0.66977 -0.64764 -0.64046 -0.60987 -0.59006 -0.56011 -0.54198 -0.52017 -0.50040 -0.49499 -0.48738 -0.47696 -0.47326 -0.46642 -0.45896 -0.44752 -0.43939 -0.43092 -0.42702 -0.41152 -0.40879 -0.40398 -0.40227 -0.39591 -0.38897 -0.38001 -0.37634 -0.37235 -0.36985 -0.36346 -0.35853 -0.34941 -0.34176 -0.33875 -0.32568 -0.31414 -0.30060 -0.27892 -0.26868 -0.25499 -0.24635 -0.02596 -0.01672 -0.00842 0.00090 0.00210 0.00531 0.01092 0.01749 0.02086 0.02620 0.02816 0.03329 0.03819 0.04296 0.04692 0.05034 0.05525 0.05775 0.05921 0.06441 0.06703 0.06939 0.07448 0.07546 0.07792 0.07944 0.08145 0.08719 0.09196 0.09609 0.09712 0.09812 0.10549 0.10628 0.11234 0.11320 0.11918 0.12066 0.12272 0.12743 0.13077 0.13111 0.13389 0.13685 0.14001 0.14287 0.14695 0.14808 0.15195 0.15506 0.15934 0.16602 0.16859 0.17010 0.17232 0.17647 0.17734 0.17889 0.18258 0.18715 0.18938 0.19162 0.19632 0.19696 0.20261 0.20483 0.20844 0.21124 0.21421 0.21598 0.21778 0.22164 0.22699 0.22900 0.22949 0.23185 0.23994 0.24022 0.24686 0.24740 0.25607 0.25877 0.26113 0.26286 0.27109 0.27492 0.27986 0.28434 0.28979 0.29025 0.29489 0.30013 0.30214 0.30512 0.30824 0.31165 0.31443 0.31783 0.32565 0.33072 0.33223 0.33484 0.33824 0.34447 0.34508 0.34820 0.35321 0.35768 0.36202 0.37032 0.37784 0.38026 0.38568 0.39374 0.39598 0.39684 0.41459 0.42194 0.42737 0.43490 0.43781 0.44658 0.44895 0.45372 0.46471 0.46949 0.48135 0.48824 0.49066 0.50884 0.51073 0.52114 0.52432 0.53430 0.54540 0.54925 0.55700 0.56420 0.56697 0.57489 0.58267 0.59461 0.59990 0.60287 0.61442 0.61492 0.61929 0.62655 0.63546 0.64311 0.64779 0.65253 0.65568 0.66434 0.66680 0.67205 0.67613 0.68063 0.68905 0.69269 0.69734 0.70185 0.70357 0.71333 0.71848 0.72333 0.72569 0.73321 0.73747 0.74481 0.74996 0.75389 0.75864 0.76476 0.76845 0.77748 0.79220 0.79935 0.80677 0.81738 0.81853 0.83230 0.83577 0.84896 0.85681 0.87457 0.88586 0.89711 0.90739 0.91463 0.92415 0.93876 0.94560 0.94993 0.95988 0.97201 0.98058 0.98493 0.99804 1.00404 1.00994 1.01539 1.02988 1.03434 1.04490 1.06551 1.07459 1.08120 1.08877 1.09196 1.09816 1.11796 1.13173 1.13349 1.14433 1.14654 1.17926 1.18640 1.18690 1.21989 1.22206 1.22476 1.23525 1.24260 1.25086 1.26237 1.27472 1.27881 1.29302 1.31178 1.31396 1.32887 1.33907 1.36642 1.36906 1.39015 1.40544 1.41903 1.43452 1.44070 1.45370 1.45486 1.48808 1.49040 1.50116 1.50620 1.52157 1.52884 1.53588 1.53810 1.54653 1.54954 1.55161 1.55813 1.56202 1.56912 1.57463 1.58956 1.59382 1.60820 1.61091 1.61448 1.62258 1.62877 1.63407 1.64409 1.64750 1.64896 1.65242 1.65873 1.66905 1.67734 1.68454 1.69108 1.70056 1.72084 1.72429 1.72716 1.73344 1.74390 1.74734 1.76509 1.77076 1.77594 1.78292 1.78617 1.79761 1.80507 1.81151 1.82251 1.83813 1.84939 1.85840 1.86364 1.87174 1.88201 1.91012 1.91879 1.94516 1.95612 1.98110 1.98893 1.99897 2.00863 2.02090 2.03137 2.04219 2.06529 2.07684 2.09308 2.09721 2.10259 2.10682 2.12011 2.12890 2.13886 2.14583 2.15980 2.16712 2.17323 2.18571 2.21563 2.23619 2.24941 2.25573 2.26153 2.28228 2.29881 2.30884 2.32263 2.33272 2.34596 2.35740 2.37161 2.37939 2.44381 2.45635 2.46737 2.47167 2.47437 2.48324 2.48793 2.48991 2.50005 2.51212 2.51635 2.52144 2.52820 2.55566 2.55681 2.56543 2.56849 2.57422 2.58001 2.59171 2.61766 2.62213 2.62569 2.64028 2.64853 2.64995 2.66242 2.66481 2.67620 2.67902 2.69335 2.70739 2.72015 2.73416 2.74177 2.75666 2.76355 2.77432 2.79009 2.80323 2.82543 2.84017 2.84501 2.85716 2.86501 2.87413 2.88143 2.88877 2.89633 2.90882 2.91437 2.93352 2.94087 2.94973 2.96025 2.96625 2.98978 2.99779 3.01523 3.03533 3.04987 3.05205 3.07514 3.09749 3.11489 3.12970 3.18921 3.23310 3.24976 3.26068 3.28870 3.33598 3.34770 3.38404 3.46617 3.52778 3.55418 3.58539 3.59321 3.64151 3.73800 3.74155 3.75885 3.79662 3.80249 3.80807 3.81120 3.81386 3.81749 3.82152 3.82986 3.83741 3.87089 3.98716 3.98833 4.04137 4.04870 4.07637 4.08312 4.08622 4.18444 4.22203 4.22655 4.28233 4.36714 4.52998 4.65002 4.73089 4.91412 5.03993 5.09044 5.11157 5.11984 5.17239 5.20032 5.27596 5.50338 7.33105 8.00030 14.01939 14.05438 14.14367 17.40267 17.48942 17.51088 23.82893 23.83173 23.84890 23.85461 23.88365 23.89955 23.90816 23.96838 23.98182 23.99148 24.46586 35.47386 35.60585 35.70467 35.95911 49.91594 49.96277 163.46577 189.19837 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.200357 -0.088995 -0.013245 -0.100653 -0.242839 0.005003 0.143172 -0.338652 -0.026011 -0.348137 -0.273318 -0.207790 -0.388768 -0.732825 -0.110295 0.130692 -0.438922 -0.672079 -0.019697 0.183355 0.202240 0.165963 0.168210 0.196410 0.147494 0.126749 0.176011 0.156324 0.188880 0.245311 0.182669 0.174277 0.145743 0.142549 0.147186 0.168444 0.145410 0.147573 0.151201 0.161004 -0.00000 -2.16937504e-01 1.45525738e+00 1.65865345e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5514 3.6989 4.2159 5.6356 -119.9235 -136.0459 -137.8061 -15.4237 -19.3217 -16.0135 11.3350 -4.7874 -6.5476 -15.4237 -19.3217 -16.0135 23.0264 55.9020 51.9664 42.2831 -16.6876 23.5245 9.9834 30.0984 23.5623 17.0296 -3745.7243 -2521.0485 -1396.0258 -131.7673 -112.2749 -101.3452 -140.1676 -117.3754 -110.4055 -1119.4601 -970.6092 -719.7571 -87.5167 -110.8999 -91.7293 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1541.1982656 4.058E-9 3.738E-6 2.4544429,-13.7209276,11.2664847,18.3016756,-2.6432898,-5.544658 C01 [X(C11H21N4O2P1S1)] 0.260828 -2.0969953 0.6712276 -0.000003983 0.000002237 -0.000010187 -0.000001552 -0.000006358 -0.000000593 -0.000001363 -0.000005086 0.000006584 -0.000004951 0.000004903 0.000000059 0.000010940 0.000009237 0.000003472 0.000012174 0.000005392 0.000002406 -0.000000255 0.000001470 -0.000006072 0.000002157 -0.000001789 0.000001341 -0.000003109 -0.000002750 -0.000003870 -0.000003038 0.000007203 -0.000003662 -0.000009435 -0.000010864 0.000005494 -0.000000640 -0.000001458 0.000001146 0.000000781 -0.000001200 -0.000004294 0.000000819 -0.000011624 0.000011919 0.000003556 0.000005087 -0.000005861 0.000003210 0.000005011 -0.000007272 0.000000724 -0.000000191 0.000002796 -0.000000232 -0.000002323 0.000000366 -0.000000084 0.000007180 0.000003326 0.000000214 -0.000000391 -0.000000411 -0.000001126 0.000000169 -0.000000531 -0.000001311 -0.000001366 0.000000254 -0.000001419 -0.000000361 0.000000751 0.000000197 0.000001247 0.000000651 -0.000000755 0.000001403 -0.000000244 0.000000109 0.000000413 0.000001036 0.000000006 0.000000292 0.000001475 0.000000188 0.000000456 0.000001415 0.000000345 -0.000001572 -0.000001403 -0.000000546 0.000000413 -0.000002398 -0.000000744 0.000000337 0.000000251 -0.000000832 -0.000001331 0.000000551 -0.000000431 -0.000002566 0.000000783 -0.000000273 -0.000002373 0.000001298 -0.000000082 -0.000001355 0.000000473 0.000000243 -0.000000090 0.000000436 -0.000000010 -0.000000807 -0.000000209 -0.000000426 0.000000967 -0.000000846 0.000000093 0.000001336 -0.000000205 0.000000842 0.000001103 -0.000000225 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0621,.8417,.1733;1.1498,-.6869,-.9497;.8004,-.0022,-2.3524;1.9056,-1.9659,-.9648;-.4008,-.9816,-.314;-2.4099,-.7061,.6215;-1.2087,1.1972,-.2947;-2.6726,3.1223,.2417;-.886,-2.3474,-.0447;-2.0117,-2.077,.9565;-1.3795,-.052,.0076;-3.4903,-.0562,1.3687;-3.0649,.4407,2.7525;2.8978,-.2145,1.4531;1.8327,.4121,-3.2945;1.9561,-.9655,2.398;1.1391,1.15,-4.4192;.9404,-.0866,3.13;-2.0253,2.1805,.0171;-1.2651,-2.7983,-.9664;-.0877,-2.9727,.3486;-1.6525,-2.1335,1.9916;-2.8535,-2.761,.8373;-3.8762,.7695,.7735;-4.2929,-.7938,1.4515;-2.6855,-.3736,3.3753;-2.2922,1.2065,2.6659;-3.9214,.8883,3.2622;3.506,.5089,2.0025;3.5604,-.9052,.9327;2.3527,-.4818,-3.6491;2.5488,1.0543,-2.7747;2.5901,-1.4857,3.1262;1.443,-1.7498,1.8349;1.4384,.693,3.7144;.268,.4105,2.4278;.3352,-.6834,3.8178;1.8779,1.4811,-5.1542;.4183,.4995,-4.9189;.6113,2.024,-4.0333; Gaussian 16 GINC-HAMILTON06 ALCAMI Optimization Imicyafos CONF388 gas EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0621,.8417,.1733;1.1498,-.6869,-.9497;.8004,-.0022,-2.3524;1.9056,-1.9659,-.9648;-.4008,-.9816,-.314;-2.4099,-.7061,.6215;-1.2087,1.1972,-.2947;-2.6726,3.1223,.2417;-.886,-2.3474,-.0447;-2.0117,-2.077,.9565;-1.3795,-.052,.0076;-3.4903,-.0562,1.3687;-3.0649,.4407,2.7525;2.8978,-.2145,1.4531;1.8327,.4121,-3.2945;1.9561,-.9655,2.398;1.1391,1.15,-4.4192;.9404,-.0866,3.13;-2.0253,2.1805,.0171;-1.2651,-2.7983,-.9664;-.0877,-2.9727,.3486;-1.6525,-2.1335,1.9916;-2.8535,-2.761,.8373;-3.8762,.7695,.7735;-4.2929,-.7938,1.4515;-2.6855,-.3736,3.3753;-2.2922,1.2065,2.6659;-3.9214,.8883,3.2622;3.506,.5089,2.0025;3.5604,-.9052,.9327;2.3527,-.4818,-3.6491;2.5488,1.0543,-2.7747;2.5901,-1.4857,3.1262;1.443,-1.7498,1.8349;1.4384,.693,3.7144;.268,.4105,2.4278;.3352,-.6834,3.8178;1.8779,1.4811,-5.1542;.4183,.4995,-4.9189;.6113,2.024,-4.0333; Optimization Imicyafos CONF388 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 14 3 4 5 15 9 11 10 11 12 11 19 19 10 20 21 22 23 13 24 25 26 27 28 16 29 30 17 31 32 18 33 34 38 39 40 35 36 37 2.1048 1.8579 1.5995 1.4857 1.7016 1.4577 1.4742 1.3876 1.4664 1.3661 1.4656 1.2966 1.3156 1.1646 1.5306 1.0939 1.0876 1.0971 1.0912 1.5306 1.0886 1.0932 1.0931 1.0913 1.0926 1.5309 1.0932 1.0895 1.5134 1.0932 1.0934 1.5297 1.0967 1.0935 1.0935 1.0919 1.0916 1.0942 1.0919 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 1 1 1 3 3 4 2 2 2 9 10 10 11 11 5 5 5 10 10 20 6 6 6 9 9 22 5 5 6 6 6 6 13 13 24 12 12 12 26 26 27 1 1 1 16 16 29 3 3 3 17 17 31 14 14 14 18 18 33 15 15 15 38 38 39 16 16 16 35 35 36 1 2 2 2 2 2 2 3 5 5 5 6 6 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 3 4 5 4 5 5 15 9 11 11 11 12 12 19 10 20 21 20 21 21 9 22 23 22 23 23 6 7 7 13 24 25 24 25 25 26 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 38 39 40 39 40 40 35 36 37 36 37 37 98.6053 104.5772 114.2119 108.7486 118.0846 101.694 108.56 122.2557 121.9098 127.83 110.2554 110.2099 119.8868 124.9471 125.67 101.411 110.0007 110.9241 111.6586 113.8783 108.7937 102.4434 110.6451 110.5896 111.5446 112.6556 108.8631 108.3831 119.9028 131.7128 113.5756 108.5914 106.2953 110.2839 110.7762 107.0362 111.6967 110.6618 109.6827 108.7992 108.1473 107.7368 115.3014 102.7221 107.7534 110.8992 110.9745 108.7324 107.1138 108.3061 108.8729 112.0646 111.5348 108.8425 114.9567 106.6711 108.8238 109.7964 110.303 105.8439 109.7231 110.6187 110.4468 108.5906 108.7777 108.6351 111.2656 111.2654 110.7845 107.422 107.7513 108.1944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 7 7 19 19 8 8 12 12 -1 -2 185.6905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5927 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 14 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 11 11 11 2 2 9 9 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 14 14 14 3 3 3 5 5 5 5 5 5 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 4 5 16 29 30 15 15 15 9 11 9 11 9 11 17 31 32 10 20 21 10 20 21 6 7 6 7 9 22 23 9 22 23 5 7 5 7 13 24 25 13 24 25 5 6 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 35 36 37 35 36 37 35 36 37 -161.6094 -31.0461 90.3655 -66.4236 172.8305 58.1236 68.2841 -59.9646 -178.5763 -132.9927 47.882 117.0282 -62.097 -8.1853 172.6894 -173.7756 65.1686 -53.0351 159.5043 -82.1917 38.2201 -21.2321 97.0718 -142.5163 -173.4764 6.8872 7.3151 -172.3213 -23.7924 95.2203 -144.0751 179.9173 -61.07 59.6345 11.1031 -169.3192 165.9322 -14.4901 77.0734 -159.8436 -44.9853 -75.5165 47.5665 162.4248 -176.2139 4.2484 25.8871 -92.4918 144.7259 -91.2156 150.4056 27.6232 145.0822 26.7034 -96.079 -58.6101 62.7697 -178.5001 179.2402 -59.38 59.3503 60.9273 -177.6929 -58.9627 -54.499 -176.4584 69.7641 61.6849 -60.2745 -174.052 -177.3484 60.6923 -53.0853 -179.9768 -60.1924 60.1151 -61.3291 58.4553 178.7627 60.9873 -179.2283 -58.9208 -57.5872 62.1636 -177.4323 62.6655 -177.5837 -57.1796 178.9328 -61.3164 59.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00150 0.00212 0.00234 0.00270 0.00281 0.00313 0.00386 0.00442 0.00689 0.00806 0.00917 0.01306 0.01494 0.01631 0.03224 0.03594 0.03880 0.04221 0.04349 0.04369 0.04393 0.04406 0.04465 0.04471 0.04484 0.04539 0.04594 0.04661 0.04796 0.05003 0.05090 0.05372 0.06252 0.06981 0.07227 0.07286 0.08328 0.08417 0.08829 0.08888 0.09474 0.09872 0.10428 0.10542 0.11344 0.11646 0.12137 0.12202 0.12283 0.12321 0.12455 0.12497 0.12570 0.12815 0.13467 0.13625 0.14085 0.14226 0.15701 0.16011 0.16435 0.16618 0.16826 0.17341 0.17515 0.18845 0.21048 0.21925 0.22542 0.22769 0.23304 0.23986 0.24288 0.25870 0.27555 0.28057 0.28440 0.28696 0.30040 0.31136 0.31415 0.31475 0.32235 0.32304 0.32700 0.32769 0.32874 0.33043 0.33197 0.33289 0.33399 0.33444 0.33574 0.33644 0.33701 0.33845 0.34242 0.34294 0.34374 0.34419 0.34471 0.34555 0.34731 0.35425 0.35566 0.37791 0.38836 0.41658 0.51353 0.54353 0.60522 0.73863 1.14851 Angle between quadratic step and forces= 71.28 degrees. 1 2 0.00064398 0.00000020 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.97754 3.51101 3.02263 2.80760 3.21556 2.75468 2.78590 2.62216 2.77100 2.58164 2.76964 2.45016 2.48615 2.20080 2.89238 2.06718 2.05531 2.07328 2.06205 2.89246 2.05706 2.06591 2.06571 2.06229 2.06467 2.89295 2.06583 2.05883 2.85997 2.06589 2.06624 2.89074 2.07254 2.06636 2.06636 2.06343 2.06279 2.06770 2.06342 2.06611 1.72099 1.82522 1.99337 1.89802 2.06097 1.77490 1.89473 2.13376 2.12773 2.23106 1.92432 1.92353 2.09242 2.18074 2.19336 1.76996 1.91988 1.93599 1.94881 1.98755 1.89881 1.78797 1.93112 1.93015 1.94682 1.96621 1.90002 1.89164 2.09270 2.29882 1.98227 1.89528 1.85520 1.92482 1.93341 1.86813 1.94947 1.93141 1.91432 1.89890 1.88753 1.88036 2.01239 1.79284 1.88065 1.93556 1.93687 1.89774 1.86949 1.89030 1.90019 1.95590 1.94665 1.89966 2.00637 1.86176 1.89933 1.91631 1.92515 1.84733 1.91503 1.93066 1.92766 1.89526 1.89853 1.89604 1.94195 1.94195 1.93355 1.87487 1.88062 1.88835 3.24091 3.13448 -2.82062 -0.54186 1.57718 -1.15931 3.01646 1.01445 1.19178 -1.04658 -3.11674 -2.32116 0.83570 2.04253 -1.08380 -0.14286 3.01400 -3.03296 1.13741 -0.92564 2.78388 -1.43452 0.66707 -0.37057 1.69422 -2.48738 -3.02773 0.12021 0.12767 -3.00757 -0.41526 1.66191 -2.51458 3.14015 -1.06587 1.04082 0.19379 -2.95518 2.89606 -0.25290 1.34518 -2.78980 -0.78514 -1.31801 0.83019 2.83485 -3.07551 0.07415 0.45181 -1.61429 2.52594 -1.59201 2.62507 0.48212 2.53216 0.46606 -1.67689 -1.02294 1.09554 -3.11541 3.12833 -1.03638 1.03586 1.06338 -3.10133 -1.02909 -0.95119 -3.07978 1.21761 1.07660 -1.05199 -3.03778 -3.09531 1.05928 -0.92651 -3.14119 -1.05056 1.04921 -1.07040 1.02024 3.12000 1.06443 -3.12812 -1.02836 -1.00509 1.08496 -3.09678 1.09372 -3.09942 -0.99797 3.12297 -1.07017 1.03128 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00006 -0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00006 -0.00006 0.00007 -0.00001 0.00006 0.00007 0.00015 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00036 -0.00036 -0.00037 0.00002 0.00002 0.00004 -0.00014 -0.00015 -0.00014 -0.00034 -0.00001 -0.00031 0.00002 -0.00031 0.00002 0.00080 0.00080 0.00082 0.00026 0.00028 0.00027 -0.00002 0.00000 -0.00000 -0.00018 -0.00018 0.00012 0.00013 0.00014 0.00016 0.00014 -0.00052 -0.00049 -0.00052 -0.00016 -0.00017 0.00051 0.00050 0.00002 0.00002 0.00002 -0.00071 -0.00071 -0.00071 0.00050 0.00051 -0.00007 -0.00010 -0.00007 -0.00010 -0.00012 -0.00009 -0.00010 -0.00012 -0.00009 0.00012 0.00013 0.00013 0.00012 0.00013 0.00014 0.00013 0.00014 0.00014 0.00006 0.00007 0.00008 0.00005 0.00006 0.00007 0.00009 0.00010 0.00011 0.00011 0.00010 0.00010 0.00008 0.00007 0.00007 0.00009 0.00008 0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00012 -0.00012 -0.00011 -0.00005 0.00007 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00006 -0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00006 -0.00006 0.00007 -0.00001 0.00006 0.00007 0.00015 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00036 -0.00036 -0.00037 0.00002 0.00002 0.00004 -0.00014 -0.00015 -0.00014 -0.00034 -0.00001 -0.00031 0.00002 -0.00031 0.00002 0.00080 0.00080 0.00082 0.00026 0.00028 0.00027 -0.00002 0.00000 -0.00000 -0.00018 -0.00018 0.00012 0.00013 0.00014 0.00016 0.00014 -0.00052 -0.00049 -0.00052 -0.00016 -0.00017 0.00051 0.00050 0.00002 0.00002 0.00002 -0.00071 -0.00071 -0.00071 0.00050 0.00051 -0.00007 -0.00010 -0.00007 -0.00010 -0.00012 -0.00009 -0.00010 -0.00012 -0.00009 0.00012 0.00013 0.00013 0.00012 0.00013 0.00014 0.00013 0.00014 0.00014 0.00006 0.00007 0.00008 0.00005 0.00006 0.00007 0.00009 0.00010 0.00011 0.00011 0.00010 0.00010 0.00008 0.00007 0.00007 0.00009 0.00008 0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00012 -0.00012 -0.00011 3.97750 3.51108 3.02263 2.80759 3.21554 2.75470 2.78592 2.62218 2.77096 2.58158 2.76961 2.45018 2.48615 2.20080 2.89239 2.06718 2.05531 2.07328 2.06206 2.89244 2.05706 2.06591 2.06571 2.06229 2.06468 2.89292 2.06583 2.05883 2.85996 2.06589 2.06624 2.89074 2.07255 2.06636 2.06636 2.06343 2.06279 2.06770 2.06342 2.06611 1.72098 1.82518 1.99340 1.89802 2.06097 1.77491 1.89470 2.13383 2.12767 2.23112 1.92431 1.92359 2.09248 2.18088 2.19333 1.76996 1.91989 1.93597 1.94883 1.98754 1.89880 1.78798 1.93114 1.93016 1.94683 1.96621 1.89999 1.89163 2.09270 2.29883 1.98226 1.89528 1.85522 1.92481 1.93341 1.86813 1.94947 1.93141 1.91433 1.89891 1.88751 1.88036 2.01238 1.79282 1.88061 1.93557 1.93690 1.89774 1.86950 1.89026 1.90020 1.95591 1.94666 1.89966 2.00640 1.86176 1.89936 1.91629 1.92514 1.84731 1.91504 1.93066 1.92767 1.89525 1.89853 1.89604 1.94195 1.94196 1.93355 1.87486 1.88061 1.88835 3.24090 3.13449 -2.82098 -0.54221 1.57681 -1.15929 3.01648 1.01448 1.19165 -1.04673 -3.11688 -2.32150 0.83569 2.04222 -1.08378 -0.14317 3.01402 -3.03215 1.13821 -0.92482 2.78413 -1.43423 0.66734 -0.37059 1.69423 -2.48738 -3.02792 0.12003 0.12779 -3.00745 -0.41512 1.66207 -2.51445 3.13963 -1.06637 1.04030 0.19363 -2.95535 2.89657 -0.25240 1.34521 -2.78978 -0.78512 -1.31872 0.82948 2.83414 -3.07502 0.07466 0.45174 -1.61438 2.52588 -1.59211 2.62495 0.48202 2.53206 0.46594 -1.67699 -1.02282 1.09566 -3.11528 3.12846 -1.03624 1.03600 1.06351 -3.10119 -1.02895 -0.95112 -3.07971 1.21769 1.07666 -1.05193 -3.03771 -3.09522 1.05938 -0.92640 -3.14108 -1.05046 1.04931 -1.07032 1.02030 3.12007 1.06452 -3.12805 -1.02828 -1.00517 1.08488 -3.09685 1.09364 -3.09950 -0.99805 3.12285 -1.07029 1.03116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002294 0.000644 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.079782e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1941.3477203172 40 40 40 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 -0.0493963996 0.000000 2.104825 0.000000 2.946762 1.599509 0.000000 3.033583 1.485716 2.646374 0.000000 3.102918 1.701602 2.560701 2.590786 0.000000 4.753469 3.891089 4.432315 4.767307 2.233250 0.000000 3.323237 3.088982 3.115996 4.489299 2.323857 2.429956 0.000000 5.255773 5.526307 5.343502 6.950205 4.723488 3.856099 2.477163 0.000000 4.348515 2.778630 3.697201 2.963990 1.474235 2.336682 3.568061 5.761191 0.000000 5.072312 3.944744 4.812605 4.364511 2.325704 1.466352 3.595916 5.289624 1.530582 0.000000 3.559672 2.777967 3.213095 3.924391 1.387587 1.366144 1.296571 3.435525 2.348443 2.323924 0.000000 5.750235 5.225328 5.679794 6.181331 3.637726 1.465630 3.089285 3.470102 3.745681 2.537720 2.511631 0.000000 5.753201 5.722044 6.418460 6.657041 4.303915 2.507060 3.647315 3.694454 4.510626 3.267101 3.258514 1.530623 0.000000 1.857945 3.008742 4.350461 3.146163 3.819972 5.394877 4.680958 6.605368 4.594569 5.274346 4.517924 6.390648 6.137671 0.000000 3.501866 2.678083 1.457713 3.329820 3.976743 5.880927 4.343521 6.336240 5.056407 6.248664 4.630097 7.092271 7.781652 4.905850 0.000000 2.868233 3.454754 4.983010 3.508849 3.593125 4.720712 4.684459 6.540988 3.994284 4.365430 4.204193 5.616932 5.226202 1.530884 5.858168 0.000000 4.694458 3.925728 2.390357 4.714775 4.875195 6.438096 4.746206 6.335847 5.955558 7.017022 5.233033 7.509125 8.343274 6.280055 1.513429 7.184515 0.000000 3.295807 4.129013 5.484870 4.607733 3.802789 4.230906 4.242083 5.629632 4.304187 4.171432 3.890097 4.768034 4.057392 2.580659 6.505369 1.529712 7.652404 0.000000 4.303928 4.386138 4.285228 5.797347 3.570357 2.974164 1.315612 1.164612 4.669471 4.359941 2.324063 2.996027 3.404440 5.659960 5.383185 5.605158 5.545839 4.860577 0.000000 5.061574 3.207831 3.742387 3.278203 2.114985 2.865221 4.052001 6.204325 1.093902 2.185222 2.916151 4.233648 5.249863 5.464479 5.032199 5.005529 5.769807 5.385054 5.131653 0.000000 4.382043 2.905505 4.111949 2.590774 2.121685 3.256431 4.365610 6.621277 1.087622 2.207560 3.211758 4.596109 5.127701 4.211994 5.330768 3.522227 6.421326 4.137959 5.515387 1.773733 0.000000 5.094732 4.312377 5.424855 4.629051 2.865166 2.118568 4.064181 5.632590 2.186254 1.097133 2.888497 2.842706 3.033254 4.967625 6.824161 3.814596 7.724766 3.494102 4.759038 3.056441 2.419050 0.000000 6.130582 4.849930 5.579988 5.150614 3.241526 2.113360 4.433342 5.916165 2.195459 1.091192 3.193730 2.829184 3.736849 6.319906 7.007221 5.365796 7.672535 5.177110 5.077184 2.403699 2.816539 1.780033 0.000000 5.968981 5.509160 5.677725 6.628199 4.040638 2.085738 2.905005 2.695743 4.396074 3.407660 2.737623 1.088551 2.164017 6.878711 7.019098 6.297986 7.229222 5.430023 2.447215 4.751186 5.341945 3.854346 3.676223 0.000000 6.685478 5.949837 6.406087 6.755302 4.277917 2.059706 4.065177 4.407401 4.032277 2.663738 3.335125 1.093232 2.173725 7.214025 7.842341 6.322640 8.231061 5.541224 4.005814 4.362522 4.862833 3.009728 2.513774 1.754253 0.000000 5.854052 5.789107 6.715358 6.515394 4.381827 2.787451 4.256418 4.694794 4.339436 3.034201 3.626384 2.185141 1.093125 5.907045 8.094341 4.780147 8.814953 3.645469 4.270492 5.171789 4.760703 2.465593 3.488473 3.081224 2.541969 0.000000 5.030522 5.339021 6.017329 6.392794 4.152687 2.802019 3.152596 3.113153 4.685633 3.712450 3.079527 2.170850 1.091319 5.515965 7.291962 4.778833 7.872462 3.512386 2.834798 5.503386 5.262595 3.466945 4.404573 2.506250 3.078847 1.776165 0.000000 6.733953 6.777817 7.389991 7.743913 5.355381 3.435096 4.483895 3.959022 5.533454 4.213825 4.235311 2.159409 1.092578 7.140740 8.736561 6.223201 9.202248 4.960298 3.974399 6.207101 6.171943 3.986708 4.509784 2.491986 2.499282 1.769921 1.763858 0.000000 2.354062 3.962012 5.152381 4.182216 4.780314 6.195276 5.289592 6.935822 5.624920 6.182763 5.306900 7.047713 6.613926 1.093190 5.555881 2.175468 6.873960 2.865070 6.109970 6.520465 5.269909 5.795914 7.245250 7.488346 7.926207 6.403018 5.877596 7.543051 0.000000 2.423509 3.066352 4.384694 2.732063 4.153532 5.981740 5.354591 7.453098 4.775587 5.694063 5.097761 7.115074 7.001267 1.089488 4.752881 2.173623 6.223309 3.516101 6.446736 5.520594 4.233770 5.459316 6.677685 7.624492 7.871264 6.727587 6.458813 8.038705 1.773988 0.000000 4.055469 2.962335 2.078735 3.099629 4.353659 6.400814 5.172544 7.306245 5.192379 6.542429 5.242652 7.713673 8.436925 5.138221 1.093222 6.079373 2.174544 6.935932 6.300468 5.064698 5.304861 7.112392 7.240629 7.741023 8.383154 8.645066 8.019002 9.434373 5.852526 4.757191 0.000000 2.995443 2.884364 2.086053 3.579268 4.347450 6.262748 4.504475 6.374817 5.551793 6.672702 4.939329 7.407619 7.901916 4.427889 1.093410 5.584620 2.168145 6.225304 5.475867 5.714776 5.737868 7.108460 7.535810 7.345145 8.251415 8.201201 7.284135 8.850740 4.902564 4.313691 1.778424 0.000000 3.796764 4.396131 5.951412 4.175582 4.586397 5.646362 5.773370 7.566384 4.783392 5.121933 5.247819 6.488773 5.985787 2.123623 6.738028 1.096742 8.123134 2.163160 6.664074 5.773721 4.134848 4.439206 6.041374 7.241139 7.117570 5.397310 5.594354 6.932112 2.465796 2.467759 6.853366 6.424479 0.000000 3.140120 2.994950 4.582617 2.845839 2.933834 4.172054 4.500167 6.573692 3.051883 3.579561 3.766707 5.236706 5.095207 2.149308 5.579986 1.093468 6.900312 2.167138 5.548040 4.034898 2.459111 3.123037 4.525142 5.980513 5.827630 4.616398 4.835482 6.145998 3.063718 2.451725 5.701661 5.507635 1.747384 0.000000 3.598700 4.872540 6.139753 5.402126 4.734449 5.131521 4.830544 5.904364 5.364497 5.213649 4.715541 5.509602 4.611740 2.840186 7.025639 2.179768 8.151927 1.094182 5.280151 6.434944 5.205239 4.528856 6.215139 6.074491 6.338735 4.273061 3.908996 5.382372 2.690671 3.846416 7.512462 6.593329 2.533597 3.082218 0.000000 2.913348 3.659185 4.827430 4.454082 3.146861 3.417671 3.195539 4.558502 3.879584 3.680970 2.964084 3.932496 3.348791 2.873385 5.932397 2.178053 6.941682 1.091917 3.768775 4.916081 3.986900 3.217216 4.725670 4.476584 4.817242 3.199346 2.691632 4.298326 3.267328 3.847901 6.486187 5.716861 3.078248 2.529655 1.762089 0.000000 4.311655 4.836591 6.225067 5.194592 4.207401 4.213336 4.778360 6.026504 4.379397 3.954393 4.225719 4.585425 3.736190 3.518237 7.350321 2.173105 8.476735 1.093338 5.312189 5.470158 4.177856 3.064094 4.833985 5.395790 5.199179 3.068645 3.435398 4.571413 3.843288 4.332951 7.737214 7.167992 2.491267 2.509224 1.766946 1.770085 0.000000 5.368862 4.786185 3.348295 5.425246 5.889369 7.518486 5.763947 7.246814 6.957224 8.070249 6.293259 8.586623 9.382417 6.897228 2.145486 7.938996 1.093470 8.483194 6.516647 6.762312 7.347137 8.751600 8.733830 8.291751 9.321454 9.849724 8.866736 10.238134 7.403629 6.750961 2.518669 2.508825 8.824608 7.711969 8.914378 7.824599 9.357386 0.000000 5.361837 4.206736 2.642795 4.891330 4.906057 6.336247 4.951503 6.562301 5.793397 6.860238 5.273162 7.424316 8.425341 6.874600 2.155606 7.618927 1.091921 8.087068 5.758540 5.415831 6.329194 7.679523 7.380355 7.135696 8.028069 8.898846 8.085501 9.268996 7.578870 6.788763 2.513413 3.073168 8.566275 7.191816 8.695478 7.348737 8.816741 1.774616 0.000000 4.604171 4.140972 2.639461 5.197198 4.887872 6.184513 4.239516 5.501397 6.104102 6.971095 4.960033 7.094550 7.878353 6.351412 2.153195 7.218591 1.091582 7.475049 4.835467 6.015097 6.682593 7.662165 7.656662 6.694478 7.878733 8.456066 7.346956 8.663692 6.863397 6.476077 3.075658 2.505733 8.215405 7.026320 7.904617 6.668373 8.309384 1.776420 1.773577 0.000000 C11H21N4O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4491,.9902,-1.439;1.5079,.2679,.5371;2.1509,-1.1914,.4133;2.1047,1.2146,1.5144;-.0784,-.0952,1.0342;-2.2141,-.748,1.0419;-.7276,-1.4264,-.7565;-2.2082,-2.6869,-2.2912;-.6064,.3451,2.3383;-2.1157,.2665,2.0961;-1.0402,-.8221,.3471;-3.5276,-1.1273,.5138;-4.1139,-.1041,-.4619;1.2588,2.8007,-1.0677;3.5432,-1.3985,.0345;-.0629,3.1972,-.4047;3.7434,-2.8898,-.128;-1.32,2.755,-1.1558;-1.5607,-2.0849,-1.5332;-.2871,-.346,3.1239;-.2514,1.3433,2.5842;-2.5184,1.226,1.7484;-2.668,-.0472,2.9834;-3.4407,-2.1002,.0334;-4.1814,-1.2554,1.3806;-4.2238,.8797,.0018;-3.4806,-.0077,-1.3454;-5.1005,-.4358,-.7942;1.353,3.2602,-2.0551;2.1082,3.1057,-.4574;4.1786,-.9821,.8207;3.7393,-.8632,-.8985;-.0519,4.2898,-.3098;-.0753,2.8089,.6175;-1.3328,3.1511,-2.1757;-1.3767,1.6669,-1.2269;-2.2206,3.1114,-.6485;4.7791,-3.0942,-.413;3.5307,-3.4106,.8079;3.0819,-3.2812,-.9031; 0.3895312 0.2671931 0.2225552 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= 560 RedAO= T EigKep= 9.97D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 576 576 576 576 576 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.19826563311 -1541.19826563 1 1.536723038560e+03 -7.508868011872e+03 2.489648383761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414895914 LenY= 1414560094 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12376 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.09% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 1.85D+02 5.03D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 3.64D+01 1.08D+00. 120 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 6.68D-01 5.87D-02. 120 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 2.73D-03 4.88D-03. 120 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 7.26D-06 2.03D-04. 103 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 9.86D-09 5.97D-06. 25 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.04D-11 2.47D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.05D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 731 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.431 2.407 203.544 4.424 14.490 195.256 285.854 14.079 291.607 12.185 36.070 321.986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59841.200S Wed Sep 4 23:28:49 2024 -88.86008 -77.18886 -19.16464 -19.09624 -14.37278 -14.36702 -14.32544 -14.27696 -10.31891 -10.24391 -10.24333 -10.24173 -10.22765 -10.21596 -10.21250 -10.18731 -10.17742 -10.17357 -10.17094 -7.94697 -6.67147 -5.91052 -5.90707 -5.90094 -4.83364 -4.83305 -4.83198 -1.07898 -1.04846 -0.99063 -0.94869 -0.92988 -0.87124 -0.82516 -0.79846 -0.77943 -0.77341 -0.75432 -0.69606 -0.68462 -0.66977 -0.64764 -0.64046 -0.60987 -0.59006 -0.56011 -0.54198 -0.52017 -0.50040 -0.49499 -0.48738 -0.47696 -0.47326 -0.46642 -0.45896 -0.44752 -0.43939 -0.43092 -0.42702 -0.41152 -0.40879 -0.40398 -0.40227 -0.39591 -0.38897 -0.38001 -0.37634 -0.37235 -0.36985 -0.36346 -0.35853 -0.34941 -0.34176 -0.33875 -0.32568 -0.31414 -0.30060 -0.27892 -0.26868 -0.25499 -0.24635 -0.02596 -0.01672 -0.00842 0.00090 0.00210 0.00531 0.01092 0.01749 0.02086 0.02620 0.02816 0.03329 0.03819 0.04296 0.04692 0.05034 0.05525 0.05775 0.05921 0.06441 0.06703 0.06939 0.07448 0.07546 0.07792 0.07944 0.08145 0.08719 0.09196 0.09609 0.09712 0.09812 0.10549 0.10628 0.11234 0.11320 0.11918 0.12066 0.12272 0.12743 0.13077 0.13111 0.13389 0.13685 0.14001 0.14287 0.14695 0.14808 0.15195 0.15506 0.15934 0.16602 0.16859 0.17010 0.17232 0.17647 0.17734 0.17889 0.18258 0.18715 0.18938 0.19162 0.19632 0.19696 0.20261 0.20483 0.20844 0.21124 0.21421 0.21598 0.21778 0.22164 0.22699 0.22900 0.22949 0.23185 0.23994 0.24022 0.24686 0.24740 0.25607 0.25877 0.26113 0.26286 0.27109 0.27492 0.27986 0.28434 0.28979 0.29025 0.29489 0.30013 0.30214 0.30512 0.30824 0.31165 0.31443 0.31783 0.32565 0.33072 0.33223 0.33484 0.33824 0.34447 0.34508 0.34820 0.35321 0.35768 0.36202 0.37032 0.37784 0.38026 0.38568 0.39374 0.39598 0.39684 0.41459 0.42194 0.42737 0.43490 0.43781 0.44658 0.44895 0.45372 0.46471 0.46949 0.48135 0.48824 0.49066 0.50884 0.51073 0.52114 0.52432 0.53430 0.54540 0.54925 0.55700 0.56420 0.56697 0.57489 0.58267 0.59461 0.59990 0.60287 0.61442 0.61492 0.61929 0.62655 0.63546 0.64311 0.64779 0.65253 0.65568 0.66434 0.66680 0.67205 0.67613 0.68063 0.68905 0.69269 0.69734 0.70185 0.70357 0.71333 0.71848 0.72333 0.72569 0.73321 0.73747 0.74481 0.74996 0.75389 0.75864 0.76476 0.76845 0.77748 0.79220 0.79935 0.80677 0.81738 0.81853 0.83230 0.83577 0.84896 0.85681 0.87457 0.88586 0.89711 0.90739 0.91463 0.92415 0.93876 0.94560 0.94993 0.95988 0.97201 0.98058 0.98493 0.99804 1.00404 1.00994 1.01539 1.02988 1.03434 1.04490 1.06551 1.07459 1.08120 1.08877 1.09196 1.09816 1.11796 1.13173 1.13349 1.14433 1.14654 1.17926 1.18640 1.18690 1.21989 1.22206 1.22476 1.23525 1.24260 1.25086 1.26237 1.27472 1.27881 1.29302 1.31178 1.31396 1.32887 1.33907 1.36642 1.36906 1.39015 1.40544 1.41903 1.43452 1.44070 1.45370 1.45486 1.48808 1.49040 1.50116 1.50620 1.52157 1.52884 1.53588 1.53810 1.54653 1.54954 1.55161 1.55813 1.56202 1.56912 1.57463 1.58956 1.59382 1.60820 1.61091 1.61448 1.62258 1.62877 1.63407 1.64409 1.64750 1.64896 1.65242 1.65873 1.66905 1.67734 1.68454 1.69108 1.70056 1.72084 1.72429 1.72716 1.73344 1.74390 1.74734 1.76509 1.77076 1.77594 1.78292 1.78617 1.79761 1.80507 1.81151 1.82251 1.83813 1.84939 1.85840 1.86364 1.87174 1.88201 1.91012 1.91879 1.94516 1.95612 1.98110 1.98893 1.99897 2.00863 2.02090 2.03137 2.04219 2.06529 2.07684 2.09308 2.09721 2.10259 2.10682 2.12011 2.12890 2.13886 2.14583 2.15980 2.16712 2.17323 2.18571 2.21563 2.23619 2.24941 2.25573 2.26153 2.28228 2.29881 2.30884 2.32263 2.33272 2.34596 2.35740 2.37161 2.37939 2.44381 2.45635 2.46737 2.47167 2.47437 2.48324 2.48793 2.48991 2.50005 2.51212 2.51635 2.52144 2.52820 2.55566 2.55681 2.56543 2.56849 2.57422 2.58001 2.59171 2.61766 2.62213 2.62569 2.64028 2.64853 2.64995 2.66242 2.66481 2.67620 2.67902 2.69335 2.70739 2.72015 2.73416 2.74177 2.75666 2.76355 2.77432 2.79009 2.80323 2.82543 2.84017 2.84501 2.85716 2.86501 2.87413 2.88143 2.88877 2.89633 2.90882 2.91437 2.93352 2.94087 2.94973 2.96025 2.96625 2.98978 2.99779 3.01523 3.03533 3.04987 3.05205 3.07514 3.09749 3.11489 3.12970 3.18921 3.23310 3.24976 3.26068 3.28870 3.33598 3.34770 3.38404 3.46617 3.52778 3.55418 3.58539 3.59321 3.64151 3.73800 3.74155 3.75885 3.79662 3.80249 3.80807 3.81120 3.81386 3.81749 3.82152 3.82986 3.83741 3.87089 3.98716 3.98833 4.04137 4.04870 4.07637 4.08312 4.08622 4.18444 4.22203 4.22655 4.28233 4.36714 4.52998 4.65002 4.73089 4.91412 5.03993 5.09045 5.11157 5.11984 5.17239 5.20032 5.27596 5.50338 7.33105 8.00030 14.01939 14.05438 14.14367 17.40267 17.48942 17.51088 23.82893 23.83173 23.84890 23.85461 23.88365 23.89955 23.90816 23.96838 23.98183 23.99148 24.46586 35.47386 35.60585 35.70467 35.95911 49.91594 49.96277 163.46577 189.19837 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.200357 -0.088995 -0.013246 -0.100653 -0.242840 0.005003 0.143172 -0.338652 -0.026011 -0.348137 -0.273318 -0.207791 -0.388768 -0.732826 -0.110295 0.130692 -0.438922 -0.672078 -0.019697 0.183355 0.202240 0.165963 0.168210 0.196410 0.147494 0.126749 0.176011 0.156324 0.188880 0.245311 0.182669 0.174277 0.145743 0.142549 0.147186 0.168444 0.145410 0.147573 0.151201 0.161004 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O N N N N C C C C C C C C C C C 0.200357 -0.088995 -0.013246 -0.100653 -0.242840 0.005003 0.143172 -0.338652 0.359584 -0.013964 -0.273318 0.136113 0.070317 -0.298634 0.246651 0.418983 0.020856 -0.211039 -0.019697 0.00000 -2.16937724e-01 1.45525779e+00 1.65865470e+00 2.17430730e+02 2.40718254e+00 2.03544278e+02 4.42432379e+00 1.44903563e+01 1.95256402e+02 -3.0252 -1.8382 -0.0002 0.0015 0.0016 3.0019 17.7419 24.7540 34.6749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7208 24.7295 34.6600 39.6899 47.0512 56.1051 65.8023 92.4568 100.2934 122.5231 138.8696 150.4568 165.8024 173.8772 189.4787 195.7584 215.2747 230.9271 247.9626 260.6543 272.6339 291.2120 300.4754 317.5158 339.0743 353.6615 398.1394 410.7472 448.6318 505.1269 528.9685 542.1736 554.0989 594.5861 626.4678 648.6336 715.3603 742.7624 778.0172 789.4583 801.9765 827.1420 831.0288 853.2600 889.7537 938.5473 966.6930 989.0296 992.9601 1038.1614 1040.3415 1052.5507 1075.1051 1084.9775 1100.8553 1106.6057 1120.9422 1122.4099 1175.1732 1181.8166 1212.0889 1233.6067 1240.4212 1246.7938 1256.0123 1279.0277 1287.3253 1297.9516 1309.0214 1329.4991 1358.0189 1374.8279 1387.7735 1399.8253 1405.1131 1419.1628 1421.8019 1427.9551 1458.8192 1461.7202 1482.1982 1490.1320 1493.5756 1496.3659 1500.0642 1502.1728 1509.8544 1510.3319 1521.5291 1525.6090 1533.1355 1693.0912 2291.8617 3002.9680 3017.1740 3025.5567 3034.7515 3035.7195 3038.3234 3040.0292 3050.8067 3053.1335 3066.2153 3081.4228 3086.8678 3087.6018 3097.0556 3102.9739 3105.1391 3114.5557 3119.8807 3121.7000 3131.2865 3134.1484 2.9423 3.6708 4.1967 3.2618 3.3388 4.1419 3.9122 3.2378 3.2506 4.9288 3.2758 2.8248 3.0766 2.8854 1.5714 3.3690 1.8175 2.2132 1.4002 6.9716 1.7543 7.0882 5.5308 2.4452 3.2825 3.8675 3.8832 3.2773 3.2671 5.7560 5.4456 9.6944 12.0949 9.3580 3.8301 3.7294 9.2674 6.2219 3.6818 1.4065 1.2459 1.0947 1.7749 1.7312 1.6638 2.0831 3.3191 3.1539 2.4501 4.6499 4.4065 1.9321 1.5146 2.5512 2.0628 1.6014 1.7062 2.0149 1.5170 2.1303 2.7962 2.9103 1.4195 1.5273 2.8832 1.2786 1.6719 1.9345 1.1088 1.1767 1.3684 1.3810 1.2753 1.2178 1.6180 1.2474 1.2330 1.3025 2.1679 1.1069 1.0372 1.0461 1.0660 1.0395 1.0550 1.0479 1.0812 1.0793 1.0869 1.1636 1.0948 10.0242 12.6143 1.0694 1.0678 1.0377 1.0362 1.0376 1.0543 1.0699 1.0683 1.0708 1.0874 1.1093 1.0960 1.0987 1.1011 1.1007 1.1008 1.0994 1.1050 1.1039 1.0986 1.0975 0.0005 0.0013 0.0030 0.0030 0.0044 0.0077 0.0100 0.0163 0.0193 0.0436 0.0372 0.0377 0.0498 0.0514 0.0332 0.0761 0.0496 0.0695 0.0507 0.2791 0.0768 0.3542 0.2942 0.1452 0.2224 0.2850 0.3627 0.3258 0.3874 0.8653 0.8978 1.6790 2.1879 1.9492 0.8856 0.9245 2.7942 2.0224 1.3131 0.5165 0.4721 0.4413 0.7222 0.7426 0.7761 1.0811 1.8274 1.8177 1.4233 2.9527 2.8100 1.2612 1.0315 1.7694 1.4729 1.1554 1.2631 1.4956 1.2344 1.7530 2.4204 2.6094 1.2869 1.3988 2.6799 1.2323 1.6324 1.9202 1.1195 1.2254 1.4868 1.5379 1.4471 1.4059 1.8822 1.4802 1.4686 1.5648 2.7183 1.3934 1.3425 1.3686 1.4011 1.3713 1.3987 1.3933 1.4522 1.4506 1.4825 1.5957 1.5161 16.9302 39.0382 5.6819 5.7270 5.5968 5.6227 5.6336 5.7344 5.8257 5.8582 5.8810 6.0236 6.2059 6.1533 6.1710 6.2224 6.2441 6.2536 6.2832 6.3369 6.3384 6.3463 6.3519 1.3666 1.4014 1.1649 1.8776 0.8479 1.1958 1.1986 3.4243 2.5703 6.1265 1.3166 0.4220 4.6403 1.4972 0.7722 2.5531 1.9686 1.5182 0.1398 1.6138 0.8251 7.1437 8.0884 0.6811 12.2770 2.4170 6.0358 13.3104 3.3645 35.1405 23.6478 41.6232 3.4436 158.3203 6.5413 7.2089 15.6318 2.5660 97.9846 1.9242 11.1492 0.1892 18.8225 3.4214 6.1583 6.6077 165.7627 54.5176 11.2126 182.2306 267.8588 3.2710 1.4651 7.1394 48.1722 1.8895 14.5486 4.3040 8.0266 52.5106 6.7810 103.1307 17.7657 22.0361 51.1527 4.1855 102.0538 195.1768 3.0636 21.6084 14.8052 2.8851 26.5277 6.3648 28.7773 4.5189 15.1423 18.7018 192.2169 3.7475 9.0046 2.8943 3.5866 10.9148 18.9770 3.4936 13.9869 18.8534 2.8328 86.1007 1.5840 655.2500 357.3704 32.9448 26.6283 18.0849 20.9368 14.5761 22.6311 31.7700 6.2583 28.2063 11.5994 5.6139 64.0359 9.6475 15.1962 30.7904 22.0570 20.4119 22.6440 3.2818 6.4777 5.5761 -0.00 0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.05 0.02 -0.03 -0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.00 -0.03 0.03 -0.04 -0.07 0.10 -0.07 0.03 -0.05 -0.00 0.03 -0.04 0.02 -0.00 0.01 -0.02 -0.00 -0.00 0.02 -0.04 0.02 0.07 -0.03 0.00 0.00 0.01 0.01 -0.03 -0.03 -0.02 0.01 0.13 -0.01 0.30 -0.03 -0.03 -0.00 -0.05 0.07 -0.05 0.05 -0.07 -0.03 0.04 -0.05 0.02 0.03 -0.02 0.05 0.04 -0.06 0.02 -0.01 0.01 -0.01 0.02 -0.03 0.03 -0.03 0.01 0.10 -0.06 0.05 0.05 -0.04 0.03 0.08 -0.03 0.02 0.01 -0.03 0.01 0.01 0.01 0.23 -0.15 -0.05 -0.19 -0.16 -0.05 -0.02 0.02 -0.03 -0.04 0.00 -0.03 -0.01 0.01 -0.01 -0.03 -0.02 -0.03 -0.05 0.00 0.13 0.00 0.31 0.20 0.19 0.43 0.13 -0.24 0.42 -0.07 0.02 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.04 -0.01 0.01 -0.04 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.05 0.01 0.04 -0.17 0.07 -0.02 0.02 -0.02 -0.02 -0.00 -0.03 -0.01 -0.03 -0.00 -0.01 -0.00 -0.04 0.06 -0.01 -0.09 0.06 0.03 -0.01 -0.04 0.00 -0.10 0.14 0.10 0.10 0.01 -0.01 0.11 0.05 0.17 0.21 0.02 -0.11 0.04 -0.02 0.03 -0.01 -0.03 0.02 -0.04 -0.03 -0.01 -0.05 -0.02 0.01 -0.03 -0.02 -0.02 -0.00 -0.04 0.05 -0.05 0.07 0.00 -0.13 0.09 -0.06 -0.07 0.06 0.00 -0.12 0.01 0.02 -0.02 0.12 -0.02 -0.08 0.00 0.14 -0.21 -0.13 -0.12 -0.19 0.21 0.11 0.08 0.20 0.12 0.10 -0.02 0.16 0.20 -0.02 0.17 0.23 0.11 0.23 0.28 -0.01 -0.01 0.06 0.10 0.12 0.20 -0.04 -0.15 0.21 -0.07 -0.05 0.01 0.01 -0.05 0.01 0.07 -0.02 -0.01 0.01 -0.03 -0.01 0.03 -0.10 0.05 -0.02 0.08 -0.03 0.01 -0.10 0.06 -0.04 0.01 0.02 0.01 -0.02 0.02 0.02 0.10 -0.05 0.00 -0.04 0.03 -0.03 0.17 -0.07 0.10 0.19 -0.13 -0.09 -0.05 0.02 0.08 0.07 -0.01 -0.09 -0.07 0.04 0.17 0.09 -0.05 -0.09 -0.07 0.05 -0.02 -0.04 0.04 -0.08 -0.03 0.05 0.09 -0.05 0.01 0.11 0.12 -0.09 -0.05 0.17 -0.07 -0.09 0.15 -0.04 -0.08 0.25 -0.10 0.17 0.21 -0.17 0.14 0.10 -0.11 0.08 0.26 -0.16 -0.11 -0.04 0.02 -0.09 -0.04 0.01 0.05 0.09 0.00 0.06 0.11 0.00 -0.09 -0.07 0.06 -0.07 -0.09 0.04 -0.11 -0.04 0.06 -0.08 -0.07 0.02 -0.09 -0.09 0.07 0.19 0.16 -0.04 0.20 0.05 -0.06 0.20 0.07 -0.06 -0.03 -0.08 -0.04 -0.03 -0.01 -0.01 0.02 0.00 0.03 -0.04 0.03 -0.04 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 -0.07 0.08 -0.06 -0.01 -0.03 -0.00 -0.01 -0.03 0.01 -0.03 -0.02 -0.01 -0.03 -0.04 0.03 -0.07 -0.03 0.06 0.08 -0.05 -0.09 0.07 0.08 0.18 0.14 0.04 -0.02 0.13 0.12 -0.03 0.07 0.07 0.09 -0.05 0.03 -0.03 -0.01 -0.03 -0.01 -0.01 -0.03 -0.00 -0.02 -0.03 0.02 -0.01 -0.03 0.01 -0.01 -0.03 0.00 -0.00 -0.07 0.04 -0.09 -0.04 0.09 -0.09 0.00 0.05 -0.07 -0.05 0.07 0.03 -0.10 -0.12 0.13 -0.07 -0.16 -0.04 -0.02 0.33 0.18 0.23 0.29 0.20 0.04 -0.07 0.20 0.08 -0.00 0.01 0.02 0.07 0.01 0.07 0.14 0.12 0.13 0.14 0.17 0.18 0.09 0.00 -0.04 -0.14 0.25 0.22 -0.18 0.01 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.04 0.02 0.04 -0.02 0.02 0.03 0.00 0.01 0.07 -0.04 0.04 -0.01 0.02 0.04 0.11 -0.07 -0.02 0.09 -0.03 -0.01 0.11 -0.07 0.02 0.02 -0.00 0.02 -0.02 -0.00 -0.07 -0.08 -0.01 -0.04 -0.02 -0.07 -0.02 -0.04 -0.02 0.01 -0.05 0.06 -0.07 -0.05 0.01 -0.05 -0.19 0.25 0.04 0.05 -0.03 -0.05 0.12 0.01 -0.01 0.09 -0.06 0.01 0.10 -0.12 -0.04 0.15 -0.08 0.08 -0.03 0.01 0.05 -0.05 0.01 -0.12 -0.08 -0.03 -0.10 -0.07 -0.03 -0.06 -0.16 0.02 -0.17 -0.06 -0.10 0.01 0.05 -0.17 0.03 -0.04 -0.05 -0.04 -0.07 -0.04 -0.04 -0.04 -0.03 0.16 0.03 0.09 -0.22 -0.25 0.22 0.01 -0.20 0.32 -0.01 -0.22 0.34 -0.09 -0.09 -0.03 -0.05 -0.02 0.03 -0.12 -0.04 0.04 -0.10 -0.06 0.03 -0.00 -0.02 0.05 0.05 0.00 0.07 -0.02 0.04 0.00 0.03 -0.08 0.10 0.00 0.02 0.01 0.07 -0.10 0.10 0.05 0.19 -0.12 -0.03 0.02 0.04 -0.02 0.07 -0.04 0.03 -0.06 0.07 0.02 -0.05 0.02 -0.04 -0.10 0.01 0.02 -0.04 -0.00 -0.02 0.00 -0.16 0.02 0.05 -0.06 -0.01 -0.01 -0.03 0.02 0.16 -0.13 0.06 0.05 -0.01 -0.10 0.05 0.10 0.01 0.02 0.00 0.04 0.07 -0.11 -0.08 0.13 -0.05 0.08 -0.05 0.03 0.03 -0.08 0.02 -0.09 -0.10 0.00 -0.05 -0.07 0.01 -0.02 -0.16 0.01 0.08 -0.06 -0.00 0.01 -0.10 0.03 0.11 0.10 -0.32 -0.20 -0.10 -0.25 0.10 0.04 -0.03 -0.06 0.02 -0.07 0.12 0.17 -0.13 -0.07 0.17 -0.14 0.02 0.24 -0.18 -0.06 -0.02 -0.20 0.19 0.09 0.07 -0.15 -0.12 0.14 0.05 0.06 0.02 0.02 -0.04 -0.01 -0.00 -0.05 -0.09 0.05 -0.11 0.03 0.01 -0.01 -0.03 -0.02 0.10 -0.05 -0.02 -0.06 0.01 -0.08 -0.05 0.06 -0.02 0.10 -0.07 -0.01 0.17 -0.13 -0.01 0.01 -0.02 -0.02 -0.04 0.05 -0.16 -0.16 0.02 0.02 0.04 0.13 0.04 0.01 0.01 -0.02 -0.00 0.07 0.11 0.03 -0.02 0.03 0.05 -0.04 -0.05 -0.05 0.03 -0.09 0.12 -0.02 0.03 0.09 -0.11 0.06 0.17 -0.22 -0.07 0.28 -0.12 0.03 -0.07 0.11 0.04 -0.04 0.10 -0.22 -0.13 -0.04 -0.23 -0.17 -0.03 -0.16 -0.26 0.11 0.09 0.10 0.16 -0.01 -0.01 0.20 -0.04 0.02 0.07 0.09 0.05 0.04 -0.02 -0.01 0.14 -0.08 -0.07 0.05 0.10 0.11 -0.01 0.03 0.05 -0.11 -0.00 0.02 -0.07 0.14 0.08 0.06 0.06 -0.01 -0.05 0.19 0.02 -0.08 -0.10 0.01 -0.03 0.01 -0.01 -0.04 -0.04 -0.03 -0.06 0.09 -0.04 -0.07 0.02 0.02 0.01 0.03 0.00 0.03 0.03 0.01 0.03 0.08 0.05 -0.05 0.04 0.03 0.00 0.03 0.02 0.01 0.03 0.01 0.02 0.04 -0.01 0.02 0.08 -0.05 -0.05 -0.09 0.00 0.02 0.01 -0.08 0.18 -0.07 0.00 0.04 -0.06 -0.08 0.06 -0.09 0.13 -0.01 0.05 0.03 -0.01 0.04 0.04 0.01 0.03 0.04 -0.01 0.03 0.02 -0.00 0.04 0.04 0.02 0.05 -0.03 0.06 0.02 0.03 0.01 0.08 -0.03 -0.10 0.09 -0.10 -0.04 0.08 -0.06 -0.05 -0.09 0.03 0.03 -0.08 -0.02 0.02 -0.11 -0.21 0.35 0.23 0.01 0.28 -0.02 -0.01 0.14 -0.10 -0.09 0.01 -0.07 0.25 0.04 -0.13 0.14 -0.13 -0.08 0.11 0.03 -0.01 -0.13 0.28 -0.32 -0.16 -0.04 0.09 0.05 -0.13 -0.03 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.03 -0.05 0.04 -0.02 0.00 0.19 -0.12 -0.05 -0.02 -0.00 -0.01 -0.01 0.03 -0.04 0.01 0.00 -0.02 -0.01 0.03 -0.04 -0.16 0.19 0.22 -0.02 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.03 -0.00 0.10 -0.06 -0.02 -0.04 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.04 -0.05 -0.04 0.03 -0.06 0.05 0.14 -0.26 0.05 -0.22 -0.03 -0.26 0.07 0.44 -0.19 0.46 0.23 -0.13 0.15 0.17 -0.02 -0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.03 0.02 -0.00 0.02 0.00 -0.01 0.04 -0.02 -0.03 0.00 -0.02 0.07 0.01 -0.03 0.03 -0.04 -0.02 0.02 0.01 0.00 -0.01 0.02 -0.02 -0.02 -0.01 0.01 -0.00 -0.01 -0.03 -0.02 0.01 -0.04 -0.06 0.00 -0.13 -0.09 -0.13 0.09 -0.17 0.03 -0.06 0.08 0.05 -0.04 0.00 0.09 -0.04 0.13 0.04 0.21 0.00 -0.07 -0.05 0.13 0.03 -0.06 -0.00 0.10 -0.05 0.07 0.06 -0.02 0.00 0.03 0.05 -0.02 -0.03 0.04 -0.02 -0.02 -0.08 0.05 -0.07 0.03 0.03 -0.07 0.13 0.08 -0.04 0.04 -0.10 -0.01 0.07 0.06 -0.00 0.04 0.23 0.08 -0.13 0.18 -0.05 -0.17 -0.03 0.13 0.01 -0.06 0.13 0.01 -0.01 0.07 -0.07 0.03 0.00 0.02 -0.01 -0.07 0.11 -0.05 0.01 0.07 -0.03 -0.09 0.08 -0.04 -0.03 0.03 -0.03 -0.01 -0.16 0.15 -0.05 -0.11 0.06 -0.07 -0.00 0.04 -0.20 0.04 0.15 -0.02 0.06 -0.29 -0.08 0.04 -0.11 0.18 0.03 -0.01 -0.09 0.17 0.24 -0.00 0.17 0.06 -0.05 0.22 -0.02 -0.07 -0.00 -0.09 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.10 0.02 0.03 -0.02 -0.01 0.06 -0.01 -0.01 0.09 -0.04 -0.03 0.18 -0.08 0.06 -0.08 0.05 0.01 -0.04 0.04 0.01 -0.00 0.05 -0.02 0.12 -0.05 -0.01 0.02 0.01 -0.07 -0.08 -0.06 -0.03 -0.09 0.01 -0.00 0.02 -0.03 -0.00 -0.14 0.08 0.04 0.02 -0.03 -0.03 0.09 -0.01 0.01 0.06 -0.02 0.01 -0.11 -0.03 0.03 -0.06 0.11 0.01 0.03 0.14 0.02 -0.08 0.03 0.01 -0.01 0.07 0.01 0.06 0.03 -0.04 -0.03 -0.15 -0.12 -0.16 -0.11 -0.08 -0.11 0.03 -0.08 -0.07 0.02 -0.01 -0.09 -0.02 0.06 0.06 -0.10 -0.11 0.01 -0.06 0.07 -0.16 0.29 -0.03 -0.33 0.01 -0.06 0.39 0.11 -0.04 0.11 -0.32 -0.01 -0.06 0.13 0.01 0.07 -0.17 0.20 0.03 0.01 -0.05 -0.02 0.07 0.05 -0.01 -0.04 -0.02 0.00 -0.04 -0.02 0.00 0.03 -0.05 0.05 -0.07 -0.03 0.03 -0.03 0.01 -0.10 0.07 -0.01 -0.05 0.04 -0.01 0.05 -0.05 -0.04 0.16 -0.07 -0.04 -0.01 -0.01 -0.01 -0.04 0.03 0.01 -0.03 0.01 0.10 0.05 0.05 0.02 -0.04 0.09 -0.02 0.03 -0.01 0.01 -0.14 0.11 0.01 0.03 -0.01 0.04 0.00 -0.01 -0.01 -0.01 0.00 0.06 0.31 0.02 -0.13 0.23 -0.22 -0.14 -0.07 -0.08 0.02 0.02 0.04 -0.01 -0.01 -0.04 -0.03 -0.06 -0.02 0.04 0.01 0.13 0.19 0.14 0.13 0.14 0.08 -0.09 0.02 0.05 0.13 0.01 -0.08 0.13 -0.01 0.05 -0.03 -0.07 0.02 -0.02 0.01 -0.15 0.30 -0.03 -0.30 0.04 0.03 0.26 0.09 0.08 0.02 -0.28 0.01 -0.17 0.07 0.00 0.06 -0.06 0.07 0.03 0.00 -0.02 0.01 0.03 -0.04 0.02 -0.04 -0.03 0.01 -0.06 -0.00 0.03 0.01 -0.05 0.09 -0.12 -0.00 -0.02 0.00 -0.02 0.07 0.01 -0.03 -0.03 0.04 0.10 -0.03 -0.08 0.05 -0.09 0.04 0.04 0.03 0.04 -0.03 0.00 0.02 -0.04 0.05 0.06 -0.04 -0.03 -0.03 0.08 -0.00 0.16 -0.01 0.01 0.02 0.03 -0.03 0.07 -0.04 0.01 0.01 0.11 -0.12 -0.02 0.01 -0.02 -0.01 -0.00 -0.19 -0.02 0.12 -0.14 0.13 0.11 0.07 0.07 0.02 0.05 0.03 -0.06 0.01 0.14 -0.03 0.14 0.08 0.12 0.05 -0.15 -0.12 -0.22 -0.11 -0.11 0.02 0.13 0.22 0.13 0.24 0.04 -0.16 0.30 -0.00 -0.00 0.03 0.01 0.02 0.02 -0.03 -0.03 0.03 -0.03 -0.01 0.07 0.27 -0.31 -0.10 0.08 -0.13 0.16 0.05 0.00 -0.21 -0.04 -0.02 0.03 -0.07 0.01 0.01 -0.04 0.03 0.00 0.12 0.03 -0.01 -0.03 0.01 -0.00 -0.03 0.02 -0.07 -0.06 -0.03 0.05 -0.02 -0.02 0.00 -0.03 0.03 0.05 -0.04 -0.09 0.08 0.09 -0.01 -0.12 0.02 -0.09 0.05 0.02 0.05 0.03 -0.04 -0.03 0.04 -0.04 0.04 0.08 0.00 -0.01 -0.00 -0.02 0.03 -0.13 -0.02 0.02 -0.02 0.02 -0.03 -0.02 -0.02 0.02 0.01 -0.02 0.05 0.00 0.00 -0.05 -0.00 -0.04 -0.20 -0.02 0.11 -0.15 0.14 0.13 0.08 -0.01 -0.02 0.12 0.03 -0.08 -0.00 0.15 -0.05 0.13 0.09 0.16 0.06 -0.11 -0.05 -0.19 -0.06 -0.06 0.07 0.11 -0.15 -0.03 -0.17 0.01 0.16 -0.23 -0.05 0.03 -0.00 0.01 0.01 -0.02 0.02 -0.05 0.10 0.08 -0.15 -0.06 -0.19 0.36 0.12 0.08 0.07 -0.31 -0.00 -0.19 0.22 -0.00 0.01 0.07 -0.08 0.03 -0.00 0.02 0.01 -0.03 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.06 -0.04 0.06 -0.03 -0.00 -0.03 0.00 -0.00 -0.08 0.04 0.02 0.10 -0.07 -0.01 0.01 0.01 0.03 -0.04 0.01 0.07 -0.02 0.01 0.01 -0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.02 -0.00 -0.03 0.02 -0.01 -0.13 -0.22 -0.03 0.11 -0.15 0.16 0.20 0.11 -0.25 -0.12 0.31 -0.08 0.08 -0.02 -0.01 -0.00 -0.08 -0.02 -0.31 -0.12 0.14 0.30 0.29 0.21 0.25 -0.20 -0.34 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 -0.02 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.05 -0.02 -0.03 0.01 -0.06 0.00 -0.01 0.02 0.02 -0.02 0.01 0.00 0.00 0.01 -0.00 0.01 0.01 -0.03 -0.02 0.03 -0.02 -0.08 0.01 -0.09 0.07 -0.01 -0.04 -0.00 0.04 0.05 -0.02 0.06 -0.08 0.13 -0.08 0.10 -0.06 0.10 0.13 -0.03 -0.08 0.08 -0.04 -0.08 0.05 0.04 0.01 0.03 0.01 -0.00 -0.11 -0.08 -0.00 -0.06 0.04 0.00 -0.02 -0.06 0.04 -0.01 0.04 -0.07 0.02 -0.03 0.04 0.01 0.06 -0.04 -0.03 0.07 0.01 0.09 -0.03 -0.15 0.02 -0.05 -0.10 0.17 -0.07 -0.04 0.19 -0.03 -0.22 0.01 0.09 0.03 -0.17 0.02 -0.11 -0.12 -0.38 -0.09 0.06 0.02 0.26 0.05 0.04 -0.20 -0.24 0.01 0.03 -0.01 0.05 -0.01 -0.02 -0.11 0.06 0.01 -0.02 0.04 -0.01 0.01 -0.08 0.12 0.05 -0.16 -0.01 0.01 0.14 0.04 0.15 -0.04 -0.21 0.04 -0.21 0.05 0.01 0.05 0.15 -0.14 0.05 -0.01 0.07 0.03 -0.07 -0.03 -0.01 0.00 -0.01 0.01 0.01 -0.06 -0.01 -0.01 0.04 -0.02 0.01 -0.01 0.04 -0.01 0.03 -0.08 -0.00 0.07 0.03 -0.02 -0.02 0.03 0.06 -0.04 -0.05 0.01 -0.01 0.03 -0.10 0.03 -0.01 -0.02 0.02 -0.04 -0.00 0.04 0.03 0.05 0.01 -0.01 -0.00 -0.06 0.03 0.00 0.01 -0.02 0.01 -0.01 0.04 0.00 0.02 -0.02 -0.01 0.05 0.02 0.01 -0.13 -0.15 -0.04 -0.00 -0.09 0.12 0.10 0.03 -0.26 -0.13 0.18 -0.13 -0.03 -0.03 -0.03 0.03 -0.03 0.02 0.50 0.11 -0.03 -0.20 -0.28 -0.15 -0.18 0.31 0.40 0.01 -0.01 0.00 0.02 -0.02 -0.01 -0.08 0.05 0.00 -0.07 0.04 0.00 0.01 -0.03 0.03 0.01 -0.05 -0.00 0.02 0.02 0.01 0.04 -0.02 -0.05 0.01 -0.05 0.00 -0.01 0.07 0.01 -0.01 0.03 0.00 0.00 0.02 -0.00 0.06 0.01 -0.02 0.00 -0.01 -0.01 -0.07 -0.06 0.10 0.08 -0.02 -0.04 -0.03 0.11 -0.07 0.00 0.01 -0.00 0.01 -0.09 0.04 -0.01 0.03 -0.03 0.02 -0.05 -0.00 0.02 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.00 -0.03 0.00 0.01 -0.07 0.00 0.07 -0.04 0.03 -0.00 0.03 0.03 -0.02 -0.06 0.05 0.02 -0.00 -0.05 0.01 0.02 -0.17 -0.10 0.05 -0.09 0.12 0.05 0.01 0.02 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.02 0.06 0.06 0.04 0.04 -0.03 -0.07 -0.03 0.01 0.02 -0.05 0.02 0.02 -0.06 0.02 0.06 -0.12 0.04 0.08 -0.01 0.03 -0.04 -0.05 0.07 0.01 0.04 -0.15 -0.06 -0.20 0.04 0.23 -0.04 0.27 -0.09 -0.06 0.16 -0.45 0.48 -0.03 0.05 -0.24 -0.02 0.24 0.06 -0.04 -0.01 -0.00 0.01 0.00 -0.00 0.02 -0.03 -0.04 0.01 0.02 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.03 -0.05 0.00 -0.01 0.02 -0.06 -0.02 -0.06 0.04 -0.01 0.01 0.00 -0.04 0.05 0.01 0.01 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.02 0.03 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.02 0.02 0.01 0.01 -0.00 -0.01 -0.08 -0.04 0.00 -0.02 -0.02 -0.02 -0.00 0.04 -0.08 -0.03 -0.01 -0.07 0.04 -0.06 0.08 -0.04 -0.09 0.02 0.21 -0.27 -0.11 -0.33 0.05 0.34 -0.01 0.47 -0.22 0.07 -0.03 0.33 -0.31 0.04 -0.05 0.21 0.01 -0.19 0.15 0.07 -0.06 -0.06 -0.09 -0.07 0.02 -0.10 0.01 -0.17 0.09 -0.19 0.00 -0.15 0.16 -0.05 -0.06 0.04 0.08 0.18 0.02 0.05 0.05 0.17 -0.09 -0.03 0.10 -0.08 0.02 -0.03 -0.01 -0.01 0.09 -0.04 -0.02 -0.03 -0.03 0.00 -0.01 -0.02 0.06 -0.00 0.04 -0.13 0.03 -0.04 0.06 -0.04 0.14 -0.12 -0.04 -0.08 0.05 0.03 0.10 0.13 0.05 -0.18 0.00 0.16 -0.06 -0.03 0.05 0.00 0.02 -0.14 -0.18 0.13 -0.05 -0.03 -0.01 -0.06 -0.06 -0.05 -0.05 0.05 0.02 -0.02 -0.09 -0.05 -0.06 -0.08 0.06 0.06 0.01 0.07 -0.00 -0.06 0.09 0.04 0.02 -0.15 0.05 0.05 -0.10 0.05 -0.03 0.07 -0.09 -0.02 0.11 -0.02 -0.11 -0.03 -0.00 -0.13 0.05 0.12 -0.05 0.13 0.04 0.12 0.02 -0.21 0.35 -0.20 -0.03 0.08 -0.17 0.03 0.01 0.00 0.02 0.01 -0.01 0.01 -0.02 -0.05 0.13 0.04 0.04 -0.06 -0.02 0.05 -0.03 -0.00 -0.00 -0.00 -0.01 -0.03 0.01 -0.01 -0.00 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.04 -0.06 -0.03 -0.06 -0.02 0.07 -0.04 0.06 -0.02 -0.02 -0.03 0.00 0.01 -0.01 -0.02 -0.00 0.00 -0.06 -0.04 0.01 -0.03 0.04 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.10 0.01 0.05 -0.03 -0.02 0.10 0.02 0.04 -0.16 -0.20 -0.05 -0.10 -0.02 0.08 -0.15 -0.03 0.17 -0.00 -0.19 0.14 0.07 0.12 0.00 -0.12 -0.03 -0.20 0.15 0.20 0.05 0.43 -0.31 -0.03 -0.11 0.42 -0.06 -0.31 0.06 0.03 0.03 0.07 0.04 0.04 0.07 0.06 0.01 0.40 0.07 -0.19 0.02 -0.10 0.13 -0.09 -0.09 0.06 -0.17 0.02 0.01 0.01 -0.07 -0.09 -0.14 -0.01 0.07 -0.15 -0.03 -0.02 -0.05 -0.05 0.07 -0.08 -0.04 -0.07 -0.06 0.01 -0.03 -0.01 0.03 -0.05 0.07 0.04 -0.02 0.01 -0.04 0.03 -0.06 0.02 0.02 0.01 0.01 -0.01 -0.14 -0.01 -0.01 -0.22 0.04 0.15 -0.18 0.01 0.04 -0.13 -0.05 -0.11 -0.19 0.05 -0.02 -0.06 -0.01 -0.12 -0.12 -0.10 -0.11 0.06 0.03 -0.03 -0.12 -0.04 -0.09 -0.11 0.10 0.06 -0.15 -0.01 -0.08 0.02 0.12 -0.14 0.09 0.03 -0.03 0.06 0.02 -0.03 -0.01 -0.05 0.13 0.03 -0.14 -0.00 0.15 -0.10 -0.06 -0.10 0.01 0.10 0.01 0.17 -0.13 -0.07 -0.10 0.04 -0.14 0.08 0.03 -0.09 0.08 0.02 -0.07 0.02 -0.04 0.05 0.02 -0.01 0.18 0.05 -0.02 -0.02 -0.03 0.08 -0.12 0.28 -0.12 -0.08 -0.07 0.06 0.00 -0.03 0.10 0.03 0.07 0.01 -0.11 -0.05 0.02 -0.11 -0.01 -0.00 -0.07 0.07 0.02 -0.09 -0.03 0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.02 0.20 -0.13 -0.04 0.02 -0.02 0.03 0.12 -0.16 -0.04 0.05 -0.03 -0.02 0.02 -0.02 0.08 -0.14 -0.28 -0.17 -0.11 -0.12 0.28 -0.06 -0.01 -0.08 -0.15 0.06 0.00 -0.11 -0.03 -0.01 -0.11 -0.01 -0.02 0.04 0.01 0.01 0.03 -0.01 0.02 -0.01 0.08 -0.04 -0.06 0.03 -0.03 0.03 0.02 -0.07 0.24 -0.18 -0.04 0.23 -0.15 -0.05 -0.01 -0.02 0.09 0.03 -0.08 0.01 0.11 -0.03 -0.02 0.07 -0.03 -0.01 0.02 -0.03 -0.08 0.12 -0.18 -0.04 0.12 -0.16 -0.04 0.11 -0.14 -0.04 -0.06 0.08 -0.00 0.00 -0.00 0.02 -0.05 -0.05 0.11 -0.02 0.01 0.02 0.02 -0.04 0.01 0.02 0.02 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 -0.00 0.00 -0.04 0.10 -0.12 -0.07 -0.06 0.01 0.03 -0.06 0.08 0.08 -0.04 -0.02 0.10 -0.03 -0.04 -0.01 -0.00 -0.02 0.03 0.06 0.02 0.02 0.03 -0.06 0.01 0.00 0.02 0.03 -0.02 0.00 0.01 0.01 0.01 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.34 0.00 -0.20 0.08 0.25 -0.36 -0.04 -0.03 -0.03 -0.15 -0.05 0.00 -0.04 -0.08 0.30 0.10 -0.27 0.00 0.32 -0.13 -0.08 0.03 -0.03 0.04 0.04 0.09 -0.24 0.13 0.12 0.06 0.08 -0.11 -0.06 0.20 -0.11 -0.10 0.00 -0.03 0.06 0.00 0.04 0.02 -0.06 -0.00 -0.13 -0.05 0.13 -0.02 0.01 0.04 0.02 0.02 0.10 -0.01 -0.11 -0.03 0.03 -0.02 -0.04 -0.05 0.00 0.01 0.04 -0.01 0.04 0.05 0.00 0.05 0.02 0.15 -0.09 -0.13 0.06 -0.01 0.02 0.00 -0.03 0.02 -0.03 -0.08 0.01 0.00 0.00 0.00 0.09 -0.08 -0.02 0.00 0.00 0.00 -0.10 -0.03 0.01 -0.01 -0.03 0.01 0.02 -0.01 0.08 -0.01 0.06 0.12 -0.00 -0.03 0.03 0.38 0.02 -0.29 0.10 -0.39 -0.21 0.28 -0.02 0.09 -0.10 -0.04 -0.10 -0.05 0.13 0.21 0.01 -0.05 0.01 -0.00 -0.02 0.02 -0.10 -0.10 0.08 0.08 -0.07 0.04 0.01 0.00 -0.03 -0.01 0.03 0.01 -0.01 0.02 0.01 0.01 0.00 -0.02 0.00 -0.02 0.01 0.10 0.09 -0.12 0.25 -0.14 -0.03 0.10 -0.15 0.01 -0.00 -0.05 0.14 0.02 0.06 0.03 -0.08 0.01 -0.15 0.02 0.17 -0.07 0.00 0.02 -0.03 0.01 -0.08 -0.01 0.07 -0.01 -0.05 0.00 0.01 -0.00 -0.01 -0.00 -0.04 0.01 -0.05 -0.05 0.02 -0.04 -0.05 -0.12 0.10 0.13 -0.05 0.01 -0.01 -0.01 -0.04 0.01 -0.04 -0.07 0.01 0.00 -0.00 0.01 0.08 -0.06 -0.02 0.01 0.00 -0.00 0.05 -0.01 -0.03 0.00 0.01 -0.03 -0.05 0.01 -0.04 -0.00 -0.08 -0.10 0.01 -0.03 -0.05 -0.37 -0.01 0.30 -0.06 0.40 0.23 -0.26 0.03 -0.08 0.10 0.03 0.10 0.05 -0.13 -0.18 -0.06 -0.11 -0.03 0.01 0.02 -0.05 -0.12 -0.09 0.08 0.08 -0.06 0.04 0.02 -0.00 -0.01 -0.01 0.01 0.02 0.03 0.01 -0.00 0.02 0.00 -0.02 0.00 -0.01 -0.02 0.09 0.10 -0.11 0.23 -0.13 -0.02 0.09 -0.14 0.01 0.02 -0.03 0.15 -0.04 -0.11 -0.04 0.06 -0.05 -0.01 -0.04 -0.00 -0.17 -0.05 0.05 -0.06 -0.02 0.08 -0.04 0.03 -0.00 0.01 -0.01 0.02 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.02 -0.04 0.05 -0.03 0.02 -0.05 0.02 0.07 -0.01 0.04 -0.10 0.03 -0.03 0.09 0.08 -0.02 -0.02 0.08 0.09 -0.08 0.06 0.02 0.09 -0.00 -0.03 0.05 0.00 -0.01 0.01 -0.05 -0.07 0.03 -0.03 0.01 -0.02 0.04 0.09 0.02 -0.05 0.01 0.08 -0.04 0.00 0.02 -0.09 0.01 0.15 -0.02 0.08 0.12 -0.03 0.08 0.06 0.09 -0.01 -0.38 -0.19 -0.16 0.02 0.22 -0.30 0.08 0.09 -0.02 0.06 0.08 -0.03 -0.02 0.08 0.02 -0.00 0.11 0.10 0.21 0.01 -0.02 0.22 -0.01 -0.06 -0.03 -0.11 -0.17 -0.13 -0.17 0.02 -0.19 0.16 0.05 -0.18 0.16 0.06 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.02 -0.00 0.04 -0.00 0.01 -0.01 -0.05 0.05 -0.02 0.18 -0.15 0.03 -0.04 -0.03 -0.02 -0.03 -0.01 -0.12 -0.02 0.03 -0.11 -0.01 -0.02 -0.01 0.05 -0.07 -0.01 -0.05 0.15 0.17 -0.03 0.13 0.04 0.00 -0.00 0.01 -0.02 0.00 0.01 -0.04 -0.03 0.02 -0.03 -0.01 -0.03 -0.00 0.01 0.02 -0.01 -0.06 -0.18 -0.02 0.04 -0.11 -0.03 0.04 -0.19 0.03 0.18 -0.10 -0.23 -0.08 -0.07 -0.11 0.26 0.08 0.10 0.24 0.25 -0.04 0.18 0.38 -0.05 0.27 0.19 0.16 -0.11 0.12 0.07 0.04 -0.00 -0.05 0.09 0.01 -0.03 0.00 0.02 -0.02 0.00 0.00 -0.04 0.01 0.01 -0.07 -0.04 -0.07 -0.02 0.00 -0.09 0.00 0.03 0.01 0.05 0.06 0.02 0.00 -0.01 0.03 -0.04 -0.01 0.03 -0.03 -0.01 -0.05 0.09 0.12 -0.02 -0.05 0.00 0.02 -0.02 0.01 -0.01 0.01 -0.07 -0.03 0.03 -0.04 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.01 0.01 0.01 0.04 0.00 -0.02 0.03 0.02 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.02 -0.00 0.00 -0.01 0.17 0.03 -0.05 0.04 0.01 -0.01 0.07 -0.18 -0.15 -0.01 0.01 0.00 -0.12 -0.01 0.01 0.03 -0.01 -0.00 0.06 -0.01 -0.05 0.05 -0.00 -0.02 0.04 0.02 0.00 0.04 0.04 0.03 0.04 0.01 -0.05 -0.01 -0.06 -0.04 0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.34 0.03 -0.03 0.05 0.03 0.12 0.03 0.02 -0.01 0.01 0.02 -0.01 -0.00 -0.21 0.13 0.13 -0.40 -0.23 -0.29 -0.04 0.00 -0.41 0.00 0.09 0.10 0.24 0.23 -0.03 -0.06 0.01 -0.05 0.04 0.01 -0.04 0.04 0.01 0.02 -0.03 0.06 -0.14 0.13 -0.05 0.04 0.20 0.06 0.13 -0.11 0.00 -0.06 -0.11 -0.04 -0.13 0.04 0.04 0.04 0.00 0.00 -0.06 0.01 0.08 0.13 -0.00 -0.07 0.08 0.09 0.08 -0.13 -0.06 0.00 -0.10 -0.10 -0.04 0.02 -0.01 -0.00 -0.01 -0.04 0.01 -0.04 -0.06 0.01 -0.00 0.00 0.01 0.06 -0.09 -0.02 0.01 0.00 0.00 0.19 0.02 -0.14 0.19 0.07 -0.03 0.20 0.01 -0.20 0.13 0.12 0.11 0.16 0.14 0.14 0.10 -0.03 -0.16 -0.17 -0.29 -0.12 0.17 -0.03 0.07 0.09 -0.04 0.05 -0.02 0.19 -0.09 -0.03 -0.06 0.00 -0.00 -0.02 -0.01 0.05 -0.10 -0.04 0.01 -0.11 -0.01 0.02 0.00 -0.03 -0.02 0.05 0.03 0.02 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.11 0.12 -0.02 0.16 -0.18 -0.05 0.17 -0.18 -0.07 -0.02 -0.00 -0.01 0.18 0.00 -0.00 -0.06 -0.09 -0.02 -0.03 0.09 0.06 0.06 -0.10 -0.08 -0.17 0.03 -0.06 -0.02 0.03 0.10 0.12 0.04 0.07 0.10 -0.07 -0.17 0.03 0.00 -0.03 -0.09 0.03 0.03 -0.22 -0.18 -0.04 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.02 0.01 -0.00 -0.00 -0.00 -0.03 0.06 0.01 -0.00 -0.00 -0.00 -0.05 0.12 0.13 0.10 -0.03 -0.13 0.11 -0.06 -0.19 0.04 0.05 0.07 0.15 0.02 0.06 -0.12 -0.16 -0.07 -0.22 -0.22 -0.04 0.28 -0.06 0.17 0.24 -0.03 0.16 -0.01 0.37 -0.24 0.02 0.01 0.01 0.00 -0.01 0.01 -0.09 0.05 0.03 -0.07 0.04 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.03 0.05 0.01 -0.04 0.06 0.01 -0.03 0.06 0.02 -0.01 0.02 -0.14 0.10 -0.09 0.21 -0.04 -0.15 -0.11 0.01 0.20 0.02 -0.06 0.04 -0.01 -0.09 0.01 0.14 0.00 -0.01 -0.06 -0.22 -0.01 0.02 0.02 0.04 0.05 0.00 0.11 0.15 -0.11 -0.02 -0.02 -0.05 -0.02 -0.02 -0.02 0.00 -0.02 -0.01 0.02 -0.01 0.05 0.03 -0.02 -0.01 0.03 0.01 -0.03 0.04 0.01 0.01 0.00 0.00 0.38 -0.18 -0.34 0.03 0.00 0.02 0.09 0.02 0.05 0.05 0.12 0.12 0.03 0.18 0.20 0.15 0.06 -0.15 -0.16 -0.23 -0.12 0.04 0.02 -0.04 0.00 -0.05 -0.01 -0.03 0.05 -0.03 0.03 0.14 0.05 -0.02 -0.05 0.04 -0.05 0.05 0.05 0.05 0.08 0.01 -0.02 0.03 0.02 -0.01 0.01 0.01 0.02 -0.01 -0.00 0.05 -0.00 0.01 -0.02 -0.02 -0.03 -0.07 -0.13 0.00 -0.11 0.13 0.04 -0.12 0.11 0.05 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 -0.04 0.10 -0.04 0.02 -0.02 0.04 0.07 -0.31 0.17 0.04 -0.30 0.16 -0.02 0.02 0.01 -0.02 -0.01 0.01 0.04 -0.09 0.05 0.03 0.03 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.00 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.15 0.68 -0.45 -0.01 -0.03 -0.04 -0.03 0.00 0.07 -0.04 -0.02 0.00 -0.01 -0.02 0.01 0.02 0.02 0.03 0.01 0.06 -0.00 -0.05 0.02 -0.05 -0.06 0.02 -0.06 -0.00 -0.07 0.04 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.02 0.02 0.01 -0.02 0.02 0.01 0.02 0.03 -0.12 -0.24 -0.09 0.29 0.02 0.04 -0.08 0.11 0.08 -0.07 -0.09 0.07 -0.01 0.01 -0.04 -0.12 0.05 -0.01 0.00 0.11 0.01 -0.01 0.18 0.03 -0.01 0.22 -0.05 -0.08 -0.03 0.01 -0.08 -0.07 -0.08 -0.04 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 0.10 -0.01 -0.03 -0.01 0.02 0.02 0.02 -0.05 -0.01 0.01 0.00 0.01 -0.20 0.09 0.18 0.36 0.16 0.03 0.06 0.12 -0.16 0.38 -0.01 -0.14 0.13 0.06 -0.11 -0.12 -0.10 -0.00 -0.01 -0.01 0.01 0.09 -0.04 0.09 0.06 0.04 0.04 -0.02 0.13 -0.09 0.02 0.14 0.05 -0.04 -0.07 0.05 0.06 -0.04 0.01 0.13 0.01 -0.01 -0.02 0.02 0.03 -0.00 0.01 0.02 0.05 -0.02 -0.00 0.05 0.00 -0.00 -0.03 -0.02 -0.04 0.00 -0.13 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.01 0.01 -0.18 -0.00 -0.01 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 -0.01 -0.00 0.00 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 0.39 -0.02 0.00 0.00 -0.00 -0.05 0.07 0.02 0.00 -0.00 -0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 0.01 -0.00 0.01 -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 0.01 -0.01 0.26 0.39 0.00 0.03 0.15 0.17 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.29 0.03 0.49 0.05 -0.36 -0.14 -0.09 -0.12 -0.05 0.03 -0.02 0.12 -0.06 -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 0.02 0.03 0.01 -0.07 0.00 -0.02 0.02 -0.05 -0.03 0.01 0.03 0.13 0.13 -0.01 -0.03 -0.10 -0.00 -0.03 -0.02 -0.06 -0.05 -0.06 0.09 0.10 0.27 0.10 -0.03 -0.02 0.04 0.04 0.01 -0.17 -0.12 -0.04 -0.03 0.00 -0.02 0.00 -0.01 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 -0.01 -0.04 -0.07 0.24 0.24 0.32 -0.13 0.21 0.16 0.36 0.03 -0.15 -0.16 0.12 -0.14 -0.22 -0.15 0.02 -0.10 -0.00 0.03 0.13 -0.04 0.12 0.12 0.02 0.09 -0.06 0.27 -0.20 -0.02 -0.04 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.04 0.00 -0.01 -0.01 -0.01 0.07 -0.17 0.08 0.03 -0.17 0.11 -0.04 -0.17 0.17 -0.00 0.01 0.03 0.01 -0.03 0.02 0.02 -0.08 -0.05 -0.18 0.63 -0.35 0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.07 0.00 -0.03 0.08 0.16 0.14 -0.13 0.07 -0.16 0.14 -0.09 -0.23 -0.10 0.11 -0.07 -0.00 0.04 -0.03 0.03 0.02 -0.02 -0.09 0.03 -0.07 -0.07 -0.01 -0.06 0.03 -0.14 0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 0.01 -0.01 0.00 -0.02 0.01 0.02 0.01 0.01 -0.00 0.00 -0.02 -0.00 -0.02 -0.00 0.01 -0.01 0.01 0.10 0.00 0.04 -0.03 -0.01 0.04 -0.04 -0.02 -0.00 -0.00 0.00 0.02 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.06 0.01 -0.01 -0.05 0.14 0.36 -0.08 -0.21 0.02 -0.05 -0.09 -0.04 0.06 0.06 -0.07 0.20 0.23 0.05 0.05 -0.18 -0.09 -0.05 0.00 -0.04 0.01 -0.03 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 -0.23 0.00 0.10 -0.20 -0.09 -0.01 0.29 -0.07 0.11 -0.22 0.14 0.25 0.07 0.12 0.29 0.05 0.03 -0.14 -0.16 -0.27 -0.09 0.05 0.04 -0.06 0.05 -0.05 0.02 -0.04 0.13 -0.14 -0.01 -0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.07 -0.14 0.04 0.11 0.24 -0.04 -0.04 -0.03 -0.06 0.02 0.04 -0.01 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.00 0.03 -0.02 0.03 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 -0.03 -0.21 -0.04 0.04 -0.01 0.03 -0.02 -0.08 0.05 0.02 0.02 0.02 0.01 0.01 -0.01 -0.01 -0.05 -0.05 -0.03 0.03 -0.01 0.07 -0.05 -0.00 0.02 0.02 -0.02 0.01 -0.04 -0.04 0.04 -0.01 0.05 0.01 0.02 -0.02 0.05 -0.01 0.04 -0.00 -0.02 0.04 -0.01 0.10 0.02 0.01 -0.08 -0.09 0.07 -0.11 -0.17 0.03 -0.04 -0.07 0.05 0.05 0.01 0.20 -0.00 -0.17 -0.09 -0.05 -0.10 -0.04 0.16 0.00 0.11 -0.02 -0.07 0.00 0.05 0.63 0.05 0.22 -0.15 -0.02 0.21 -0.23 -0.08 0.01 0.02 0.02 -0.01 0.02 -0.01 -0.02 -0.04 0.01 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 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 -0.08 -0.06 0.03 0.01 -0.00 -0.01 0.07 -0.04 0.01 -0.01 -0.00 0.05 0.04 0.02 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.26 0.03 0.03 -0.20 -0.27 0.19 0.02 0.04 -0.01 0.00 0.00 -0.01 0.16 0.02 0.45 -0.02 -0.39 -0.21 -0.12 -0.23 -0.08 0.36 0.00 0.27 -0.03 -0.17 0.02 -0.01 -0.10 -0.01 -0.04 0.02 -0.00 -0.03 0.04 0.01 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.01 0.02 -0.02 0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.02 -0.03 -0.02 0.05 0.02 0.03 0.03 0.00 0.01 -0.06 -0.07 -0.00 -0.01 -0.03 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.13 -0.10 -0.08 0.15 -0.06 0.08 -0.16 0.01 0.09 0.12 -0.04 0.08 -0.20 -0.28 0.35 -0.04 0.47 -0.02 0.05 -0.20 0.38 -0.16 0.36 -0.11 -0.09 0.13 0.10 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -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 -0.04 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 0.07 0.00 -0.00 0.00 0.01 -0.00 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.07 0.44 -0.22 -0.19 -0.42 -0.22 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.04 0.04 -0.17 -0.04 -0.43 -0.21 -0.03 0.44 -0.15 0.00 0.00 0.00 -0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.11 0.03 0.04 0.06 -0.03 0.00 -0.06 0.00 0.04 -0.02 -0.01 -0.00 0.01 0.04 -0.05 0.00 0.02 -0.05 0.09 0.05 0.02 -0.08 -0.04 0.04 -0.05 0.03 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.03 -0.30 -0.23 -0.16 0.24 -0.11 0.24 -0.36 -0.08 0.10 0.30 -0.19 0.06 -0.01 0.09 -0.20 0.03 -0.29 0.08 0.02 0.14 -0.23 0.16 -0.21 0.11 -0.00 0.11 -0.23 0.01 0.02 0.00 -0.01 -0.01 0.01 0.01 0.04 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.05 -0.01 -0.02 -0.02 -0.01 -0.01 0.03 -0.00 -0.00 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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.16 -0.07 0.06 0.00 0.00 0.00 0.00 0.09 0.06 0.00 -0.00 0.00 -0.12 0.00 -0.07 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.02 -0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.25 -0.31 -0.10 0.36 0.19 -0.35 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.11 0.06 0.32 -0.23 -0.15 -0.03 -0.31 -0.23 -0.15 0.13 -0.03 0.15 -0.17 -0.19 -0.03 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -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 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 0.05 0.14 -0.00 0.00 0.00 0.02 -0.05 -0.11 -0.00 0.00 0.00 0.12 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 -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 0.00 -0.00 0.00 -0.40 -0.09 0.04 -0.02 0.30 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.02 -0.30 -0.10 -0.13 -0.37 -0.09 -0.05 -0.01 0.02 0.23 0.40 0.12 0.42 -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 0.01 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.05 0.00 -0.04 0.06 0.06 0.07 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.09 -0.06 -0.03 -0.03 0.06 0.09 0.02 0.01 0.04 -0.09 0.08 -0.12 0.06 -0.11 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.21 0.13 0.01 -0.34 0.05 -0.24 0.27 0.06 -0.07 -0.23 0.20 0.02 0.16 -0.13 0.18 0.11 -0.10 0.14 0.13 0.03 0.02 0.09 0.11 0.04 -0.15 0.42 -0.34 -0.02 0.00 0.00 0.00 0.01 -0.00 -0.01 0.03 0.01 -0.01 0.03 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.07 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.06 -0.07 0.02 -0.17 0.20 0.04 -0.03 -0.04 -0.04 0.03 0.01 0.02 -0.03 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.02 -0.00 0.01 0.03 0.02 0.02 -0.04 0.04 -0.04 0.04 -0.04 0.05 0.00 0.00 0.00 0.04 0.14 -0.01 0.00 -0.00 -0.00 0.12 -0.18 -0.04 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.04 0.01 -0.01 -0.04 -0.00 -0.03 0.04 0.02 -0.00 -0.02 0.05 0.03 -0.07 0.05 -0.07 -0.09 0.04 -0.07 -0.03 -0.03 0.02 -0.02 -0.05 0.01 0.05 -0.14 0.12 -0.02 0.02 0.01 0.00 0.01 -0.01 -0.18 0.30 0.07 -0.12 0.27 0.05 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.70 -0.06 -0.14 -0.03 -0.02 -0.12 -0.00 0.07 0.00 0.00 -0.00 -0.05 0.01 0.01 0.04 -0.05 -0.01 -0.01 -0.02 -0.01 0.15 0.07 0.04 -0.04 0.05 0.06 0.06 0.02 0.02 -0.04 -0.04 -0.05 -0.07 -0.10 -0.14 0.01 -0.03 0.03 0.13 0.07 0.06 -0.13 0.08 -0.10 0.08 -0.09 0.09 -0.00 -0.00 0.00 0.00 -0.04 -0.00 0.00 0.00 -0.00 -0.03 0.05 0.01 0.00 0.00 -0.00 -0.03 -0.02 -0.03 0.11 0.06 -0.08 -0.48 0.04 -0.13 0.28 0.08 0.00 0.07 0.27 0.18 -0.11 0.11 -0.16 -0.26 0.07 -0.20 -0.01 -0.11 0.11 -0.02 -0.08 0.03 0.08 -0.23 0.22 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.06 -0.08 -0.02 0.05 -0.08 -0.02 -0.00 -0.00 0.01 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 0.18 0.01 0.04 0.01 0.00 0.03 0.01 -0.02 0.00 -0.00 0.00 0.03 -0.00 -0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.07 0.00 0.08 -0.03 0.02 0.03 0.05 0.01 -0.00 -0.01 -0.01 -0.02 -0.16 0.01 -0.04 0.25 -0.03 -0.08 -0.07 -0.00 0.00 0.03 -0.01 0.04 -0.01 0.01 -0.05 -0.00 0.00 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 -0.02 -0.01 -0.00 -0.38 -0.04 0.01 -0.38 0.02 0.18 0.09 -0.04 0.10 0.63 -0.05 0.15 0.22 -0.02 0.10 -0.04 -0.06 -0.02 0.04 -0.05 0.10 -0.04 0.14 -0.05 -0.06 0.11 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 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 -0.00 -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 0.02 -0.02 0.00 -0.16 0.07 0.04 -0.01 -0.01 -0.01 -0.02 0.05 0.11 -0.10 0.04 0.07 0.15 0.06 0.03 -0.07 -0.07 -0.08 0.19 -0.04 -0.07 -0.11 -0.09 -0.15 -0.05 0.06 0.10 0.06 -0.01 0.09 -0.00 0.03 -0.06 0.00 0.00 -0.00 0.19 -0.13 -0.06 0.00 -0.00 0.01 -0.05 0.10 0.02 -0.00 0.00 -0.00 -0.05 -0.04 -0.03 0.15 -0.03 -0.03 0.24 -0.05 -0.07 -0.24 -0.12 -0.12 -0.08 -0.16 -0.16 0.30 -0.02 0.17 -0.09 -0.08 -0.02 -0.01 -0.02 0.07 -0.08 0.18 -0.10 -0.05 0.07 0.05 -0.02 0.05 0.02 -0.00 -0.00 0.00 0.14 -0.18 -0.02 0.16 -0.18 -0.08 0.02 -0.00 -0.02 -0.03 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.01 0.00 0.34 0.02 0.09 0.05 0.02 0.07 0.09 -0.06 0.00 0.00 -0.00 -0.03 0.02 -0.00 0.21 -0.10 -0.06 0.01 0.02 0.02 0.05 0.04 0.03 -0.08 0.05 0.08 0.12 0.04 0.02 -0.05 -0.04 -0.06 0.12 -0.00 -0.02 -0.08 -0.09 -0.13 -0.06 0.02 0.05 0.03 -0.00 0.08 0.01 0.02 -0.06 0.01 -0.00 0.00 -0.23 0.16 0.08 -0.02 0.00 -0.01 0.06 -0.13 -0.03 0.01 0.00 0.02 -0.04 -0.03 -0.02 0.09 -0.05 -0.04 0.04 0.00 0.07 -0.17 -0.10 -0.10 -0.05 -0.13 -0.13 0.30 -0.01 0.14 -0.14 -0.09 -0.06 -0.01 -0.05 0.10 -0.10 0.18 -0.11 -0.05 0.05 0.08 0.05 -0.08 -0.03 -0.01 0.03 0.00 -0.17 0.22 0.02 -0.20 0.22 0.10 -0.05 -0.00 0.02 0.01 -0.02 -0.02 0.05 0.02 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.00 -0.40 -0.02 -0.11 -0.06 -0.02 -0.08 -0.12 0.07 -0.00 -0.01 0.01 -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 -0.10 0.07 0.03 -0.01 0.01 0.00 0.20 -0.05 0.04 0.00 -0.01 -0.00 -0.12 0.01 -0.08 -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 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.19 0.34 0.15 -0.11 -0.04 0.09 -0.01 0.01 0.00 -0.01 0.01 0.01 0.64 -0.03 -0.13 0.23 0.14 0.10 -0.20 -0.19 -0.16 0.11 -0.02 0.03 -0.21 -0.19 -0.10 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 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 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.02 0.05 0.00 -0.00 -0.00 -0.05 -0.09 -0.10 -0.00 0.00 0.00 -0.01 0.09 0.11 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 0.02 0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.03 -0.20 -0.06 -0.15 0.50 0.09 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.22 -0.09 -0.13 0.04 -0.01 -0.07 0.34 -0.08 0.03 0.43 0.06 0.05 -0.33 -0.22 -0.27 -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 0.03 -0.02 -0.01 0.00 0.01 0.01 -0.09 0.05 0.13 -0.00 -0.05 -0.11 0.03 0.03 0.04 -0.04 -0.03 -0.04 0.01 -0.10 -0.11 -0.00 0.08 0.07 -0.00 0.04 0.06 0.06 -0.13 0.00 0.01 0.12 0.01 -0.01 -0.00 0.01 -0.03 0.03 0.01 0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 -0.02 -0.02 -0.02 0.05 0.10 0.06 0.02 -0.05 -0.30 0.03 0.08 0.06 0.13 0.13 0.16 -0.36 -0.16 -0.03 0.26 0.09 0.19 -0.25 0.26 -0.36 -0.08 -0.14 -0.09 0.13 -0.28 0.06 0.02 -0.04 -0.01 -0.01 -0.01 0.00 -0.02 0.03 0.00 -0.02 0.03 0.01 -0.00 0.01 0.04 0.06 -0.02 -0.01 -0.00 0.02 0.01 -0.05 -0.01 -0.02 0.01 0.02 -0.00 0.00 -0.02 0.00 0.00 -0.02 -0.00 0.00 -0.03 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.10 0.01 0.07 0.02 -0.04 -0.01 0.02 0.02 0.03 -0.02 -0.02 -0.02 0.02 -0.02 -0.06 -0.01 -0.00 0.02 -0.01 0.02 0.03 0.06 0.14 -0.10 -0.10 -0.12 0.06 -0.02 -0.00 0.01 -0.01 0.02 0.01 0.02 0.02 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.19 -0.06 -0.14 -0.02 -0.04 -0.07 -0.00 0.04 0.03 0.00 0.08 0.01 0.25 0.14 0.04 0.36 -0.11 0.13 0.34 -0.17 0.36 -0.10 0.37 -0.38 0.02 -0.07 -0.02 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.01 0.02 0.01 -0.01 0.01 0.05 0.07 -0.03 -0.02 0.01 0.02 0.01 -0.05 -0.01 -0.04 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 -0.00 0.01 -0.04 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.08 -0.01 0.11 0.01 -0.01 -0.01 0.09 0.10 -0.06 0.00 0.01 0.00 -0.04 -0.08 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.03 -0.00 0.00 0.01 -0.01 -0.02 -0.02 0.02 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 0.01 -0.03 0.03 -0.04 0.00 -0.02 0.03 0.07 -0.48 -0.09 -0.10 0.20 0.03 0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.08 0.07 0.30 0.50 -0.20 -0.17 0.17 0.15 0.09 -0.25 -0.05 -0.25 -0.03 0.13 -0.12 -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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.04 0.01 -0.03 0.02 -0.06 0.03 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.13 -0.06 0.01 -0.12 0.11 -0.04 0.01 0.02 0.04 -0.02 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.12 -0.27 -0.37 0.12 -0.03 0.42 0.26 -0.18 -0.37 -0.22 0.40 0.15 -0.02 -0.04 0.04 0.11 0.03 0.06 -0.02 0.05 -0.06 0.00 -0.03 0.00 0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.03 0.00 -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 -0.07 -0.01 -0.05 0.06 0.00 -0.04 0.07 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.04 0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.10 0.19 -0.01 -0.00 0.00 0.00 -0.14 -0.14 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.05 -0.07 0.02 -0.00 0.09 0.05 -0.03 -0.07 -0.05 0.07 0.02 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.00 -0.00 -0.02 0.01 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.13 0.16 -0.01 0.11 0.16 -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 0.01 0.47 0.04 0.32 -0.41 -0.03 0.28 -0.43 -0.18 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.05 -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 0.04 -0.01 0.16 0.00 0.00 -0.00 -0.03 0.01 -0.12 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -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 0.45 0.15 -0.25 -0.50 -0.16 -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 0.06 -0.03 0.24 0.06 0.39 0.13 -0.02 -0.38 0.09 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.12 0.03 0.11 0.07 0.01 -0.03 -0.06 -0.03 -0.02 0.02 0.02 0.02 -0.02 -0.00 -0.08 0.01 -0.04 0.05 0.09 0.01 -0.03 -0.10 0.03 0.09 0.06 -0.03 -0.07 -0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.01 -0.13 0.01 -0.01 0.48 -0.13 -0.30 0.11 -0.07 -0.15 -0.19 0.06 -0.04 0.16 0.17 -0.13 -0.24 -0.27 -0.06 -0.04 -0.18 0.24 -0.14 0.26 -0.17 -0.06 0.03 0.20 0.02 -0.03 -0.01 0.01 -0.02 -0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.02 0.04 0.04 0.00 -0.01 -0.00 -0.05 -0.07 -0.07 0.08 0.08 0.10 -0.12 -0.06 -0.08 -0.07 -0.07 -0.09 0.05 0.05 0.06 0.10 -0.05 -0.02 -0.08 0.03 0.03 -0.02 -0.07 -0.10 0.07 0.06 0.07 -0.00 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 0.02 0.06 0.06 0.11 -0.31 0.06 0.14 -0.26 -0.12 -0.19 0.36 0.42 0.45 0.12 0.09 0.02 0.08 -0.11 0.05 0.07 -0.07 0.10 0.01 0.13 -0.01 -0.06 0.11 0.01 -0.01 0.02 0.01 -0.00 0.02 -0.01 0.03 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 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 0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.10 -0.09 -0.01 0.04 0.01 0.10 0.16 0.17 0.03 0.02 -0.02 -0.02 0.03 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 -0.04 0.05 -0.03 -0.02 -0.01 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.02 -0.04 0.05 0.00 0.01 -0.01 0.01 0.03 -0.04 0.00 0.00 0.00 -0.05 0.10 0.20 -0.01 0.00 -0.12 -0.25 -0.22 -0.28 0.33 0.35 0.36 0.02 -0.01 0.02 0.02 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.17 -0.29 -0.14 -0.03 -0.03 0.05 -0.09 0.08 0.02 -0.04 -0.02 -0.00 -0.07 -0.02 -0.09 0.15 0.08 0.09 -0.13 -0.08 -0.08 0.06 0.02 0.12 0.04 -0.06 0.08 0.01 -0.01 0.02 -0.00 0.06 0.02 -0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 -0.00 0.01 0.00 0.02 0.03 0.03 0.01 -0.00 0.06 -0.02 -0.07 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 0.02 -0.06 -0.01 0.07 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.04 0.00 -0.02 -0.03 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.02 0.05 0.00 0.00 -0.00 0.01 0.02 -0.04 0.00 0.00 0.00 0.29 -0.13 -0.31 -0.30 0.05 0.29 0.19 0.27 0.33 -0.18 -0.24 -0.21 -0.01 0.08 -0.06 0.04 -0.10 0.04 0.04 -0.06 0.08 -0.01 0.09 -0.02 -0.03 0.04 0.03 0.18 -0.22 -0.10 -0.09 0.08 0.07 -0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.04 -0.01 -0.06 0.14 0.07 0.09 -0.13 -0.05 -0.06 0.02 0.01 0.10 0.05 -0.04 0.08 0.00 -0.00 0.01 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.02 0.04 0.03 0.00 -0.01 -0.00 -0.03 -0.06 -0.06 -0.02 -0.00 -0.01 0.02 0.04 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.03 -0.01 0.01 0.02 -0.00 -0.00 -0.04 -0.00 0.01 -0.00 -0.02 -0.03 0.11 0.00 -0.00 0.01 0.02 0.02 -0.08 0.00 0.00 0.00 -0.11 0.03 0.09 0.12 -0.02 -0.08 -0.04 -0.08 -0.10 0.00 0.03 0.01 0.01 -0.06 0.06 -0.06 0.09 -0.05 -0.02 0.06 -0.07 0.01 -0.08 0.03 0.03 -0.03 -0.03 0.41 -0.37 -0.16 -0.30 0.40 0.20 0.04 -0.04 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.07 0.21 0.14 0.18 -0.24 -0.07 -0.10 -0.04 0.01 0.16 0.12 -0.05 0.15 -0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.02 -0.09 0.02 0.15 0.03 0.10 0.14 -0.07 -0.09 -0.12 0.05 0.05 0.06 0.06 0.01 -0.07 -0.03 -0.05 -0.06 0.03 -0.04 -0.08 -0.00 -0.07 -0.10 -0.04 0.05 0.09 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.00 0.00 -0.00 -0.01 0.00 0.02 0.02 0.02 0.02 0.20 -0.12 -0.24 -0.15 0.02 0.20 0.04 0.03 0.03 -0.04 -0.05 -0.07 0.08 -0.22 0.23 -0.28 0.30 -0.25 -0.04 0.20 -0.25 0.05 -0.28 0.11 0.09 -0.11 -0.15 -0.08 0.03 0.02 0.12 -0.17 -0.07 -0.03 0.03 0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.03 -0.03 -0.04 0.06 0.00 0.02 0.03 0.00 -0.03 -0.04 -0.01 -0.04 0.00 -0.01 0.00 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 0.02 0.02 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.06 -0.00 -0.00 0.00 -0.03 0.06 0.02 -0.00 0.00 -0.00 0.02 -0.08 0.01 0.00 0.00 -0.00 0.16 -0.04 -0.09 -0.08 0.02 0.07 -0.05 -0.01 -0.02 0.08 0.05 0.06 -0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.25 0.07 -0.30 0.48 0.18 -0.04 0.03 0.01 -0.00 -0.00 0.00 0.50 0.05 0.13 -0.30 -0.03 -0.02 0.02 0.14 0.09 -0.22 -0.05 -0.12 0.08 0.13 -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 0.02 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.12 -0.09 -0.03 0.09 0.04 0.00 0.01 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.00 0.05 -0.03 0.02 -0.04 0.05 0.04 0.03 -0.05 -0.00 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.02 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.01 0.53 -0.13 -0.28 -0.26 0.06 0.21 -0.28 -0.12 -0.16 0.28 0.18 0.21 -0.14 0.07 -0.16 0.10 -0.06 0.11 -0.04 -0.06 0.07 -0.04 0.07 -0.05 -0.02 0.04 0.06 0.01 -0.06 -0.01 0.08 -0.12 -0.05 0.05 -0.05 -0.01 -0.03 0.04 0.01 -0.14 -0.01 -0.04 0.09 0.01 0.01 -0.01 -0.04 -0.03 0.06 0.01 0.03 -0.02 -0.03 0.01 -0.00 -0.00 -0.01 -0.01 -0.03 -0.01 -0.00 0.02 -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 -0.03 -0.03 -0.03 -0.14 -0.05 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.07 0.05 0.07 -0.04 -0.05 -0.08 0.15 0.04 0.01 0.06 0.01 0.02 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.26 -0.06 -0.17 0.43 -0.07 -0.15 0.36 0.28 0.36 0.32 0.16 0.23 0.14 -0.05 0.16 -0.09 0.01 -0.08 0.02 0.05 -0.05 0.02 -0.04 0.03 0.02 -0.04 -0.03 0.03 -0.04 -0.02 0.02 -0.03 -0.01 0.03 -0.03 -0.01 -0.03 0.03 0.01 0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.01 0.01 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 -0.01 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 -0.01 0.01 -0.02 -0.01 0.00 -0.00 0.02 -0.00 0.08 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 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 -0.02 -0.01 0.00 -0.01 0.00 0.49 -0.45 -0.16 -0.44 0.43 0.14 0.06 0.00 0.00 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.03 -0.01 -0.11 -0.05 -0.22 -0.06 0.02 0.21 -0.03 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.01 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 -0.03 0.10 0.01 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 0.00 0.02 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 -0.02 0.01 -0.02 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.28 -0.44 -0.21 0.19 -0.35 -0.09 -0.02 0.02 0.01 0.04 -0.04 -0.01 0.55 -0.02 -0.01 -0.39 0.03 0.01 0.11 0.09 0.07 -0.02 -0.03 -0.06 0.04 0.08 0.01 0.00 -0.00 0.01 0.00 0.01 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 -0.01 0.01 0.01 0.01 0.05 0.09 -0.00 -0.02 -0.04 0.01 0.01 0.01 0.04 0.02 -0.01 -0.06 -0.07 -0.06 -0.02 -0.01 -0.01 -0.02 -0.01 -0.03 0.02 -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 -0.25 0.03 0.12 0.06 0.01 0.02 0.31 0.20 0.24 0.10 0.08 0.09 -0.39 0.07 -0.25 0.52 -0.08 0.37 0.01 -0.09 0.12 -0.02 0.05 -0.06 -0.01 -0.03 0.06 -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 0.01 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 0.00 -0.00 0.00 0.04 -0.00 0.03 -0.00 0.00 0.00 -0.17 0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.02 -0.04 -0.00 -0.00 -0.00 -0.03 -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 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.17 0.14 0.07 0.18 -0.12 -0.11 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.46 -0.00 0.01 0.72 -0.02 -0.01 0.04 0.14 0.02 0.07 -0.03 0.17 0.18 0.10 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 0.02 0.01 0.01 0.01 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.10 0.04 -0.08 0.02 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 0.14 -0.00 -0.06 0.06 -0.02 -0.04 -0.05 -0.02 -0.01 -0.01 -0.01 -0.01 0.46 -0.19 0.49 0.42 -0.24 0.28 -0.05 -0.05 0.17 0.06 -0.21 -0.00 0.05 -0.19 0.14 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -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 0.01 0.01 0.02 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.03 0.00 -0.01 -0.00 -0.01 -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 0.01 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 0.05 -0.07 -0.02 0.00 -0.00 -0.00 -0.01 -0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.00 0.03 -0.05 0.01 0.03 0.01 0.01 0.01 -0.01 0.01 0.00 0.03 -0.01 0.03 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 0.00 0.00 -0.02 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.32 0.33 0.07 -0.35 0.36 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 0.09 0.45 0.01 -0.05 0.29 0.19 -0.13 0.33 -0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.09 0.05 0.05 -0.04 0.03 0.05 0.00 -0.02 -0.04 0.01 0.01 0.01 -0.13 -0.01 0.03 0.06 0.01 -0.01 -0.08 -0.02 -0.01 0.03 -0.01 -0.01 0.01 -0.03 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 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.55 -0.03 -0.28 0.39 -0.13 -0.25 -0.18 -0.16 -0.18 -0.02 -0.11 -0.11 -0.26 0.05 -0.19 0.18 0.04 0.11 -0.03 0.01 -0.07 -0.06 0.11 -0.03 -0.02 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.04 0.00 -0.05 0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.03 0.01 0.06 -0.01 0.02 0.03 0.04 0.04 0.02 0.07 0.00 -0.01 0.05 0.03 -0.02 0.05 -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 0.01 -0.01 -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 0.00 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.03 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.04 0.00 0.01 -0.00 0.00 0.00 -0.11 -0.03 -0.06 -0.00 -0.00 -0.00 -0.06 0.00 0.02 -0.04 0.01 0.02 0.03 0.03 0.04 0.00 0.02 0.02 0.06 -0.02 0.06 0.01 -0.03 0.01 -0.07 0.06 -0.15 -0.11 0.11 -0.06 -0.00 0.13 -0.08 0.10 0.05 0.03 -0.03 0.12 -0.04 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.13 0.01 0.01 -0.13 0.01 0.01 0.49 0.18 0.03 0.47 -0.07 0.21 0.25 0.22 0.39 -0.00 -0.01 -0.00 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 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.03 0.07 -0.07 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.01 0.02 0.00 -0.00 -0.00 -0.05 0.01 0.02 -0.02 0.01 0.02 0.04 0.03 0.04 -0.00 -0.00 0.00 0.13 -0.06 0.17 0.15 -0.10 0.09 -0.29 0.12 -0.39 -0.40 0.25 -0.23 0.01 0.44 -0.29 -0.03 -0.02 -0.01 0.01 -0.04 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.00 -0.01 0.03 -0.01 -0.01 -0.15 -0.05 -0.01 -0.16 0.02 -0.06 -0.09 -0.09 -0.12 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.03 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.09 0.02 0.00 0.00 0.00 0.05 -0.11 -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 0.01 0.01 0.01 0.00 0.01 0.01 0.00 -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 0.01 0.00 -0.01 0.01 0.00 0.32 -0.28 -0.08 0.35 -0.30 -0.13 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.01 0.01 0.01 0.15 0.42 -0.01 -0.25 0.31 0.14 -0.28 0.32 0.05 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.06 0.03 0.02 0.18 -0.01 -0.05 0.03 0.03 0.04 -0.01 -0.01 -0.01 -0.04 0.00 0.00 -0.12 -0.02 -0.02 -0.18 -0.06 -0.02 -0.04 -0.02 0.02 -0.01 0.00 0.01 0.02 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.19 0.10 0.01 0.21 -0.09 0.04 0.42 0.23 0.07 0.37 0.03 0.29 0.34 0.09 -0.10 -0.24 0.25 -0.11 0.01 0.01 -0.01 -0.04 -0.04 -0.01 0.02 0.01 -0.08 -0.13 -0.08 -0.06 -0.06 -0.08 0.13 -0.01 0.03 -0.00 -0.01 0.03 0.01 0.00 0.01 -0.04 0.00 -0.04 -0.01 -0.06 0.03 0.01 0.06 -0.01 -0.01 0.00 0.08 -0.04 -0.00 -0.00 -0.00 0.02 0.00 0.01 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 0.01 0.00 0.00 0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 0.04 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.03 0.02 0.00 0.03 -0.01 0.01 0.05 0.03 0.01 0.04 0.00 0.03 0.04 0.01 -0.02 -0.03 0.04 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 -0.01 0.00 0.01 -0.02 0.58 0.26 0.21 0.27 0.30 -0.57 0.00 0.00 -0.00 0.00 0.01 0.00 0.04 -0.01 -0.06 0.01 -0.05 -0.02 0.01 -0.07 -0.02 -0.12 0.02 -0.03 -0.04 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 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 0.00 0.00 0.00 -0.01 0.00 -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 -0.01 -0.05 0.00 0.01 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 0.18 -0.06 0.68 0.41 -0.27 -0.08 -0.39 0.25 0.17 -0.00 -0.00 0.00 0.00 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 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.01 -0.01 -0.03 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 0.01 0.02 0.01 -0.11 -0.09 0.17 0.00 -0.23 -0.02 0.47 0.17 -0.27 0.01 0.49 0.08 0.07 -0.31 0.04 0.05 0.01 0.01 0.02 0.03 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.09 0.02 -0.07 -0.01 -0.23 0.03 0.03 0.20 -0.01 -0.08 0.00 0.26 -0.18 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.06 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.01 0.01 -0.02 0.03 0.01 -0.02 0.03 -0.02 0.01 0.01 -0.01 0.02 0.00 -0.02 0.00 0.07 0.03 -0.05 0.00 0.08 0.02 0.01 -0.04 0.01 0.01 0.02 0.01 0.01 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.07 0.61 0.03 0.59 0.21 0.06 -0.28 -0.11 0.01 0.02 -0.28 0.08 0.03 0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 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 0.01 -0.03 -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 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.02 0.07 0.02 -0.03 0.04 -0.06 0.01 0.02 -0.04 0.05 0.00 0.02 -0.02 -0.38 0.06 -0.26 0.42 0.10 0.29 -0.28 0.29 0.53 0.02 0.01 0.01 0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.11 0.01 0.01 0.10 -0.01 -0.05 0.01 0.13 -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 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 0.01 0.01 0.01 -0.01 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.03 0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.06 -0.02 0.06 0.06 -0.10 0.02 0.12 0.03 -0.13 -0.09 0.19 -0.12 -0.25 -0.12 0.04 0.08 -0.15 0.08 0.03 0.02 0.02 0.05 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.03 0.10 0.01 0.14 0.07 -0.41 0.19 0.09 0.40 -0.04 0.00 -0.01 0.46 -0.36 0.00 0.01 -0.00 -0.01 -0.01 -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 -0.01 0.03 0.01 0.00 -0.00 -0.00 -0.04 -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 -0.01 -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 -0.02 -0.20 0.12 -0.09 -0.18 -0.12 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.08 -0.29 0.00 0.49 0.28 0.28 0.29 0.34 -0.45 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 -0.01 0.00 0.01 0.01 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.11 -0.07 -0.05 0.05 -0.12 -0.17 -0.00 0.21 -0.15 0.22 -0.03 0.43 0.15 -0.28 0.14 0.45 0.20 0.14 0.08 -0.16 0.05 0.22 0.07 -0.01 -0.09 0.08 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.09 -0.02 0.09 0.02 -0.01 0.20 0.07 -0.08 -0.01 0.23 -0.07 -0.10 -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 0.01 0.00 0.00 0.02 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.04 -0.00 0.00 -0.00 0.02 -0.01 -0.03 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.02 -0.01 0.01 0.05 0.01 -0.03 0.05 -0.02 0.02 -0.22 -0.09 0.17 -0.08 -0.25 -0.11 -0.01 0.00 -0.00 0.03 -0.00 0.02 -0.01 0.01 0.03 0.01 0.01 0.01 0.01 -0.01 -0.03 0.00 0.01 -0.01 0.01 0.01 0.01 -0.05 -0.04 0.25 -0.06 0.25 0.07 -0.01 0.47 0.17 -0.16 -0.03 0.55 -0.16 -0.22 -0.18 0.00 0.00 0.00 -0.00 -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 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.06 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 -0.01 -0.04 -0.02 -0.01 0.02 -0.04 -0.03 0.00 0.05 -0.03 0.05 -0.00 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.29 0.37 -0.47 0.51 0.30 0.31 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.02 0.00 0.01 -0.00 -0.03 -0.11 0.00 0.15 0.08 0.08 0.09 0.10 -0.14 -0.00 -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 0.02 0.05 -0.00 -0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.03 0.03 -0.04 -0.03 -0.05 -0.03 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.07 -0.26 -0.18 -0.06 0.11 -0.32 -0.26 0.04 0.46 -0.21 0.49 0.02 -0.17 -0.07 0.13 -0.12 -0.19 -0.14 -0.12 -0.04 0.05 0.01 -0.11 -0.00 -0.03 0.09 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.04 0.06 -0.06 -0.03 -0.04 0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.04 -0.06 -0.02 0.05 0.00 -0.09 0.02 0.07 -0.01 0.01 0.02 0.00 -0.02 -0.01 -0.01 -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 -0.01 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.03 -0.02 -0.06 0.04 -0.02 -0.02 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.21 0.46 0.30 0.21 -0.23 0.53 -0.22 -0.00 0.28 -0.19 0.30 -0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.01 0.01 0.00 -0.03 -0.00 -0.01 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.05 0.01 0.05 0.02 -0.03 0.00 0.00 0.03 -0.00 -0.02 0.00 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 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.03 -0.07 0.10 -0.06 -0.10 -0.01 -0.26 -0.42 0.07 0.06 0.07 -0.01 -0.01 -0.02 -0.00 -0.01 -0.03 -0.18 0.32 0.59 0.01 0.03 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 0.02 0.00 -0.00 -0.04 0.07 0.07 0.00 -0.04 0.04 0.03 0.08 0.22 0.01 0.14 0.01 -0.08 -0.02 0.13 -0.22 -0.16 -0.18 0.03 0.00 -0.01 -0.03 0.04 -0.00 -0.00 0.05 -0.06 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.00 0.01 0.02 0.01 -0.02 -0.00 0.04 -0.01 -0.03 0.01 -0.00 -0.01 -0.01 0.00 0.00 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 0.01 0.01 0.01 -0.01 0.00 0.01 -0.07 -0.08 -0.10 -0.30 -0.28 -0.36 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.46 0.43 0.54 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 0.01 -0.00 -0.02 -0.01 0.02 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.02 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -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 0.04 -0.06 0.01 -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 0.03 -0.07 0.08 -0.01 -0.02 -0.01 -0.34 0.83 -0.32 -0.10 -0.08 0.19 -0.00 0.01 0.01 0.02 0.00 -0.03 0.01 -0.08 -0.04 -0.02 -0.00 0.03 0.04 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -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 -0.07 -0.03 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 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.07 -0.06 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.92 0.07 -0.00 -0.12 0.26 -0.00 -0.05 0.13 -0.00 0.02 0.00 0.14 -0.06 -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 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.04 -0.00 -0.03 -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 0.05 0.02 0.02 0.00 -0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.03 0.02 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.17 -0.01 0.00 0.04 -0.09 -0.00 -0.24 0.61 0.01 0.46 0.02 0.45 -0.18 -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 0.00 -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 0.02 -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 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.04 0.00 0.01 0.00 -0.03 0.08 -0.03 -0.02 -0.01 0.03 0.00 -0.02 -0.01 0.02 0.00 -0.03 -0.06 0.59 0.29 0.29 0.03 -0.38 -0.50 -0.18 -0.16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.06 -0.00 -0.03 -0.00 -0.03 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 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.02 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 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.15 -0.09 -0.19 -0.04 -0.12 0.22 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.60 -0.11 -0.17 -0.10 -0.23 0.43 -0.29 -0.16 -0.33 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.04 0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.06 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.35 -0.23 -0.46 -0.10 -0.32 0.58 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.16 0.03 0.04 0.05 0.11 -0.22 0.14 0.08 0.17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.03 -0.06 -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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.27 -0.61 0.66 0.07 0.23 0.04 0.02 -0.06 0.03 0.09 0.05 -0.15 0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.02 -0.01 -0.01 -0.00 0.02 0.02 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.04 0.02 0.05 0.01 0.03 -0.06 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.01 0.02 -0.02 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.03 -0.04 -0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.00 -0.00 0.00 0.01 0.00 -0.01 -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 -0.01 -0.00 -0.00 -0.06 -0.33 0.72 -0.28 -0.09 -0.21 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 0.01 0.01 0.17 -0.44 0.00 -0.03 0.09 0.00 -0.05 -0.01 -0.06 0.03 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 0.04 0.03 -0.05 -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 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.02 0.04 -0.01 0.01 0.01 -0.01 0.03 -0.25 -0.14 -0.56 -0.10 0.75 -0.00 -0.01 -0.00 0.08 0.01 -0.11 0.05 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 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.02 -0.00 -0.00 -0.00 0.00 0.04 -0.05 0.00 -0.00 0.00 -0.02 -0.02 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 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.03 -0.16 0.35 -0.22 -0.07 -0.17 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.27 -0.03 -0.01 -0.25 0.65 -0.00 0.11 -0.27 0.00 0.19 0.02 0.22 -0.10 -0.12 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 -0.09 0.00 -0.00 0.00 0.01 -0.00 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 -0.01 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 0.39 0.26 0.49 -0.11 -0.31 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 0.03 -0.01 -0.00 0.05 0.12 -0.22 -0.15 -0.09 -0.17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 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 0.03 0.04 -0.06 -0.00 0.00 0.00 0.00 0.00 -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 0.02 0.00 -0.03 0.00 0.00 0.00 0.04 -0.08 0.08 0.03 0.09 0.02 0.08 -0.17 0.06 -0.43 -0.25 0.69 0.00 -0.02 -0.01 -0.01 -0.00 0.01 -0.00 0.02 0.01 -0.01 -0.00 0.01 0.03 0.01 0.01 -0.00 -0.01 0.02 -0.04 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.01 -0.00 -0.07 0.17 0.01 -0.11 0.26 0.00 -0.01 -0.01 -0.25 0.10 0.14 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.00 0.00 -0.00 -0.04 0.00 0.06 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 0.06 0.01 0.05 -0.09 0.03 -0.22 -0.13 0.35 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.05 0.02 -0.01 -0.00 0.02 0.07 0.02 0.02 0.01 0.02 -0.04 0.08 0.03 0.06 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 0.01 0.00 0.13 -0.33 -0.01 0.20 -0.49 -0.01 -0.02 0.01 0.49 -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 0.00 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 -0.01 0.02 0.01 -0.03 -0.06 -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 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.00 -0.02 0.04 -0.01 0.04 0.02 -0.06 0.02 -0.23 -0.12 0.05 0.01 -0.07 -0.07 0.60 0.29 -0.14 -0.03 0.16 0.59 0.19 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 -0.01 0.02 0.00 -0.01 0.03 0.00 0.01 -0.00 -0.04 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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.02 0.01 0.00 0.00 0.00 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.04 0.01 -0.06 0.04 0.01 0.02 0.00 0.00 -0.00 0.06 0.02 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.14 0.01 -0.00 0.05 -0.13 0.00 0.09 -0.27 0.04 0.86 0.05 -0.28 0.10 0.17 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 -0.08 -0.02 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 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 0.01 0.02 0.07 -0.11 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 0.70 -0.14 -0.19 0.09 0.25 -0.46 0.21 0.13 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 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.08 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.03 -0.28 -0.14 -0.03 -0.01 0.05 0.00 0.12 0.05 -0.45 -0.06 0.63 -0.45 -0.16 -0.16 -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 0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.08 0.01 -0.02 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 -0.01 0.00 -0.03 0.00 -0.00 0.00 -0.03 0.00 -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 0.15 0.10 0.19 -0.04 -0.12 0.20 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 -0.02 -0.04 -0.12 -0.28 0.49 0.44 0.26 0.51 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.00 -0.07 -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 -0.01 -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 -0.05 -0.19 0.41 0.69 0.24 0.49 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.05 0.12 0.00 -0.01 0.04 -0.00 -0.04 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.06 -0.05 0.01 -0.02 -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 -0.01 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.08 0.78 0.39 -0.17 -0.04 0.23 -0.02 0.24 0.11 -0.17 -0.03 0.23 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 0.01 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 -0.02 -0.09 -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 -0.08 0.14 -0.17 0.31 0.89 0.21 -0.03 0.06 -0.02 0.03 0.02 -0.05 -0.00 0.02 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 15 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 29 30 31 32 33 34 35 36 37 38 39 40 16 15 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 30.97376 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 304.11229 4633.11063 6754.44661 8109.18613 0.99766 -0.06764 -0.01034 0.06722 0.99708 -0.03623 0.01276 0.03545 0.99929 asymmetric 1 0.01869 0.01282 0.01068 0.38953 0.26719 0.22256 866222.9 25.50 35.58 49.87 57.10 67.70 80.72 94.67 133.02 144.30 176.28 199.80 216.47 238.55 250.17 272.62 281.65 309.73 332.25 356.76 375.02 392.26 418.99 432.32 456.83 487.85 508.84 572.83 590.97 645.48 726.76 761.07 780.07 797.22 855.48 901.35 933.24 1029.24 1068.67 1119.39 1135.85 1153.87 1190.07 1195.67 1227.65 1280.16 1350.36 1390.86 1422.99 1428.65 1493.68 1496.82 1514.39 1546.84 1561.04 1583.89 1592.16 1612.79 1614.90 1690.81 1700.37 1743.93 1774.88 1784.69 1793.86 1807.12 1840.24 1852.17 1867.46 1883.39 1912.85 1953.89 1978.07 1996.70 2014.04 2021.64 2041.86 2045.66 2054.51 2098.92 2103.09 2132.55 2143.97 2148.92 2152.94 2158.26 2161.29 2172.34 2173.03 2189.14 2195.01 2205.84 2435.98 3297.48 4320.60 4341.04 4353.10 4366.33 4367.72 4371.47 4373.92 4389.43 4392.78 4411.60 4433.48 4441.31 4442.37 4455.97 4464.49 4467.60 4481.15 4488.81 4491.43 4505.22 4509.34 0.329927 0.352567 0.353511 0.275200 -1540.868339 -1540.845698 -1540.844754 -1540.923065 221.239 80.004 164.820 0.000 0.000 0.000 0.889 2.981 43.033 0.889 2.981 33.895 219.462 74.042 87.892 1 0.593 1.986 6.874 2 0.593 1.985 6.213 3 0.594 1.983 5.543 4 0.594 1.981 5.275 5 0.595 1.979 4.938 6 0.596 1.975 4.590 7 0.597 1.971 4.275 8 0.602 1.955 3.607 9 0.604 1.949 3.449 10 0.610 1.930 3.060 11 0.614 1.914 2.819 12 0.618 1.902 2.666 13 0.624 1.884 2.483 14 0.627 1.875 2.393 15 0.633 1.854 2.233 16 0.636 1.846 2.173 17 0.645 1.818 1.998 18 0.653 1.794 1.872 19 0.662 1.766 1.745 20 0.669 1.745 1.657 21 0.676 1.724 1.579 22 0.687 1.690 1.467 23 0.693 1.673 1.414 24 0.704 1.640 1.323 25 0.719 1.597 1.217 26 0.730 1.568 1.150 27 0.764 1.474 0.970 28 0.775 1.447 0.924 29 0.808 1.364 0.800 30 0.860 1.239 0.645 31 0.884 1.186 0.590 32 0.897 1.157 0.561 33 0.910 1.131 0.536 34 0.952 1.043 0.459 0.148777e+26 25.172535 57.961903 0.125160e+11 10.097464 23.250271 0.100000e+01 0.000000 0.000000 0.208451e+09 8.319005 19.155217 0.570250e+07 6.756065 15.556416 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5514 3.6989 4.2159 5.6356 -119.9235 -136.0459 -137.8061 -15.4237 -19.3217 -16.0135 11.3350 -4.7874 -6.5476 -15.4237 -19.3217 -16.0135 23.0265 55.9020 51.9664 42.2831 -16.6876 23.5246 9.9834 30.0984 23.5623 17.0296 -3745.7243 -2521.0484 -1396.0258 -131.7673 -112.2749 -101.3452 -140.1675 -117.3754 -110.4055 -1119.4601 -970.6092 -719.7571 -87.5167 -110.8999 -91.7293 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1541.1982656 3.147E-9 3.75E-6 0.3299269 0.3525673 -1540.8456984 -1540.8447542 -1540.9230655 2.4544449,-13.7209294,11.2664845,18.3016733,-2.6432914,-5.5446599 C01 [X(C11H21N4O2P1S1)] 0.2608278 -2.0969966 0.6712276 -0.3391605 -0.0651814 -0.1367658 -0.2697009 -0.256916 -0.1123836 -0.1490522 -0.0606594 -0.5101492 2.5919181 -0.1361916 0.073141 0.4722365 1.5551659 0.0354452 -0.3435436 0.038179 2.6388697 -0.797698 -0.0765566 0.2334725 -0.2172956 -0.5883396 0.5865243 0.3571668 0.3738871 -2.0203871 -0.8727978 0.1874251 0.0358813 0.1055861 -1.0070154 -0.1630884 0.0918004 -0.0868837 -0.814085 -1.8466626 0.3244425 0.455385 0.2196224 -1.0890594 -0.1514407 0.4616213 -0.0463381 -0.634368 -1.0245889 -0.4223384 0.4975139 -0.1327229 -0.8432983 0.1774263 0.2484362 0.1187333 -0.5477408 -0.7512939 0.5402599 0.1352577 0.6000905 -1.8679635 0.0988483 0.1818853 0.0299627 -0.3236029 -0.5337304 0.2545406 0.0199441 0.2716241 -0.8010891 0.0000805 0.0505324 -0.060655 -0.3770602 0.1548506 0.1417384 0.0588999 0.23137 0.5599225 0.0060682 0.0658541 -0.0111371 0.2034231 0.1674105 -0.0298911 0.1276395 0.0396395 0.5320875 -0.1058815 0.1364989 -0.0570907 0.2317232 1.5198844 0.1098821 -0.6384655 -0.5252688 2.0704214 -0.2490741 -0.5510268 -0.374576 0.6398618 0.5350286 0.0308156 -0.2290127 -0.0964193 0.146257 0.1854262 -0.1546152 0.1618018 0.4098242 -0.0361983 -0.0739955 -0.011738 0.0078361 0.0492895 -0.0658062 0.0292721 -0.0655804 -0.0550315 0.104174 -0.044398 0.1675664 -0.0610659 0.1183303 -0.2517363 0.154229 -0.1219659 0.3401605 0.4751227 0.1251269 -0.5698196 0.0795221 0.3654382 -0.2905234 -0.249519 -0.1980127 0.9747432 0.0903674 -0.0066074 -0.0927131 0.0054968 0.0425925 0.0677257 0.0130454 0.0198674 0.0524316 0.059177 0.0468514 -0.0075688 0.0285712 0.0375586 0.0694783 -0.0129071 0.0599306 -0.0442112 0.0266489 0.0613149 0.0476986 0.040368 0.0630557 0.0192691 0.0463782 0.0196562 0.0590041 0.615926 -0.7754491 -0.0799821 -0.7136988 1.1711492 0.1092564 -0.1650461 0.2503827 0.1575964 0.0139614 -0.0910592 -0.0457336 -0.0365446 -0.0537122 -0.0319102 -0.0472325 -0.0923562 -0.0755914 0.0314931 0.0828995 -0.031017 0.031788 0.0202181 0.0164363 -0.0395991 0.0311773 0.0464055 0.0407684 0.0593001 -0.0709136 -0.0092877 -0.0388915 -0.002926 -0.0310182 0.0715956 -0.142057 -0.0713079 -0.126886 0.0140926 -0.0503926 -0.0387319 0.0139317 -0.0181066 0.0033267 0.0544514 0.0643117 0.0310644 0.0051322 0.0952921 0.0224513 -0.0067349 -0.0046931 0.0216089 -0.0333276 -0.0577556 -0.0718971 0.0245113 -0.144862 -0.0456008 -0.0182499 0.0444593 -0.0188964 0.0130763 0.058556 0.0502377 -0.0731749 0.0536324 -0.0604562 0.0970334 -0.0508288 0.0468183 -0.0094741 -0.0173073 -0.0724585 -0.0074769 -0.0881096 0.0103339 -0.0044457 0.0183972 0.0193801 0.0439582 -0.0625388 0.0635896 0.087349 0.0780276 0.0545827 -0.0619438 0.0749847 -0.0239804 0.0011918 0.0123024 -0.0425167 -0.0613016 -0.0538263 -0.0105411 0.0242788 -0.09878 -0.0253918 -0.050576 -0.003532 0.0424798 0.021557 0.0974221 0.0044401 0.0596458 0.0282377 0.0088685 -0.0215507 -0.0140641 0.0279723 0.0909547 0.0886344 -0.0648877 -0.0310188 0.0380365 0.0164357 -0.0405682 -0.0411531 -0.0437721 0.0196664 -0.0625848 0.0001822 -0.010418 -0.0645545 -0.040307 -0.033169 -0.0419925 0.064059 -0.0244138 0.0731238 0.0037064 0.0910207 -0.0826476 0.1024024 -0.0978978 -0.0126225 -0.0652801 0.0075043 -0.0676226 -0.0334038 -0.0770175 -0.0148365 -0.0870291 -0.0045461 -0.0151688 -0.0691843 -0.0753225 -0.0460928 -0.0406134 -0.1105744 -0.027417 -0.0663471 0.0060825 -0.0076477 0.0394741 -0.060669 0.0679687 0.0019726 0.023029 -0.0856193 0.0356679 -0.018909 -0.0102694 -0.0550915 0.1173293 -0.0704749 -0.0053489 0.082627 0.0984132 0.0367705 -0.0295327 -0.0319161 -0.0417068 0.0990575 -0.0284516 0.0629596 0.0693209 0.0754479 0.0565313 -0.0555129 -0.0053188 -0.0445624 -0.1036731 -0.0810743 -0.0160391 -0.0529495 -0.0491585 -0.015347 0.0281559 0.0328237 0.07155 -0.0197926 0.0676436 -0.0302073 -0.0347492 0.0255053 -0.0704301 0.0383889 206.7126186|-12.3447591|207.2163019|-12.6220543|-6.4698837|202.3024896 -0.000003994 0.000002262 -0.000010199 -0.000001505 -0.000006445 -0.000000559 -0.000001387 -0.000005070 0.000006576 -0.000004971 0.000004938 0.000000054 0.000010936 0.000009274 0.000003461 0.000012248 0.000005438 0.000002409 -0.000000230 0.000001464 -0.000006076 0.000002145 -0.000001770 0.000001350 -0.000003094 -0.000002779 -0.000003877 -0.000003051 0.000007243 -0.000003667 -0.000009547 -0.000010939 0.000005532 -0.000000614 -0.000001485 0.000001105 0.000000780 -0.000001201 -0.000004282 0.000000814 -0.000011650 0.000011931 0.000003578 0.000005100 -0.000005881 0.000003203 0.000005010 -0.000007271 0.000000728 -0.000000186 0.000002794 -0.000000235 -0.000002335 0.000000370 -0.000000077 0.000007180 0.000003314 0.000000215 -0.000000386 -0.000000408 -0.000001131 0.000000174 -0.000000533 -0.000001312 -0.000001373 0.000000251 -0.000001416 -0.000000366 0.000000754 0.000000197 0.000001243 0.000000658 -0.000000754 0.000001408 -0.000000240 0.000000106 0.000000419 0.000001032 0.000000005 0.000000291 0.000001475 0.000000185 0.000000459 0.000001419 0.000000352 -0.000001562 -0.000001399 -0.000000545 0.000000415 -0.000002402 -0.000000746 0.000000332 0.000000253 -0.000000834 -0.000001331 0.000000553 -0.000000433 -0.000002562 0.000000778 -0.000000269 -0.000002368 0.000001301 -0.000000081 -0.000001353 0.000000474 0.000000242 -0.000000088 0.000000434 -0.000000006 -0.000000802 -0.000000213 -0.000000429 0.000000965 -0.000000841 0.000000089 0.000001332 -0.000000207 0.000000840 0.000001106 -0.000000223 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0621,.8417,.1733;1.1498,-.6869,-.9497;.8004,-.0022,-2.3524;1.9056,-1.9659,-.9648;-.4008,-.9816,-.314;-2.4099,-.7061,.6215;-1.2087,1.1972,-.2947;-2.6726,3.1223,.2417;-.886,-2.3474,-.0447;-2.0117,-2.077,.9565;-1.3795,-.052,.0076;-3.4903,-.0562,1.3687;-3.0649,.4407,2.7525;2.8978,-.2145,1.4531;1.8327,.4121,-3.2945;1.9561,-.9655,2.398;1.1391,1.15,-4.4192;.9404,-.0866,3.13;-2.0253,2.1805,.0171;-1.2651,-2.7983,-.9664;-.0877,-2.9727,.3486;-1.6525,-2.1335,1.9916;-2.8535,-2.761,.8373;-3.8762,.7695,.7735;-4.2929,-.7938,1.4515;-2.6855,-.3736,3.3753;-2.2922,1.2065,2.6659;-3.9214,.8883,3.2622;3.506,.5089,2.0025;3.5604,-.9052,.9327;2.3527,-.4818,-3.6491;2.5488,1.0543,-2.7747;2.5901,-1.4857,3.1262;1.443,-1.7498,1.8349;1.4384,.693,3.7144;.268,.4105,2.4278;.3352,-.6834,3.8178;1.8779,1.4811,-5.1542;.4183,.4995,-4.9189;.6113,2.024,-4.0333; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0621,.8417,.1733;1.1498,-.6869,-.9497;.8004,-.0022,-2.3524;1.9056,-1.9659,-.9648;-.4008,-.9816,-.314;-2.4099,-.7061,.6215;-1.2087,1.1972,-.2947;-2.6726,3.1223,.2417;-.886,-2.3474,-.0447;-2.0117,-2.077,.9565;-1.3795,-.052,.0076;-3.4903,-.0562,1.3687;-3.0649,.4407,2.7525;2.8978,-.2145,1.4531;1.8327,.4121,-3.2945;1.9561,-.9655,2.398;1.1391,1.15,-4.4192;.9404,-.0866,3.13;-2.0253,2.1805,.0171;-1.2651,-2.7983,-.9664;-.0877,-2.9727,.3486;-1.6525,-2.1335,1.9916;-2.8535,-2.761,.8373;-3.8762,.7695,.7735;-4.2929,-.7938,1.4515;-2.6855,-.3736,3.3753;-2.2922,1.2065,2.6659;-3.9214,.8883,3.2622;3.506,.5089,2.0025;3.5604,-.9052,.9327;2.3527,-.4818,-3.6491;2.5488,1.0543,-2.7747;2.5901,-1.4857,3.1262;1.443,-1.7498,1.8349;1.4384,.693,3.7144;.268,.4105,2.4278;.3352,-.6834,3.8178;1.8779,1.4811,-5.1542;.4183,.4995,-4.9189;.6113,2.024,-4.0333; 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 Imicyafos CONF388 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 579 A 560 A 560 880 579 81 81 1941.3477203172 40 40 40 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 -0.0493963996 0.000000 2.104825 0.000000 2.946762 1.599509 0.000000 3.033583 1.485716 2.646374 0.000000 3.102918 1.701602 2.560701 2.590786 0.000000 4.753469 3.891089 4.432315 4.767307 2.233250 0.000000 3.323237 3.088982 3.115996 4.489299 2.323857 2.429956 0.000000 5.255773 5.526307 5.343502 6.950205 4.723488 3.856099 2.477163 0.000000 4.348515 2.778630 3.697201 2.963990 1.474235 2.336682 3.568061 5.761191 0.000000 5.072312 3.944744 4.812605 4.364511 2.325704 1.466352 3.595916 5.289624 1.530582 0.000000 3.559672 2.777967 3.213095 3.924391 1.387587 1.366144 1.296571 3.435525 2.348443 2.323924 0.000000 5.750235 5.225328 5.679794 6.181331 3.637726 1.465630 3.089285 3.470102 3.745681 2.537720 2.511631 0.000000 5.753201 5.722044 6.418460 6.657041 4.303915 2.507060 3.647315 3.694454 4.510626 3.267101 3.258514 1.530623 0.000000 1.857945 3.008742 4.350461 3.146163 3.819972 5.394877 4.680958 6.605368 4.594569 5.274346 4.517924 6.390648 6.137671 0.000000 3.501866 2.678083 1.457713 3.329820 3.976743 5.880927 4.343521 6.336240 5.056407 6.248664 4.630097 7.092271 7.781652 4.905850 0.000000 2.868233 3.454754 4.983010 3.508849 3.593125 4.720712 4.684459 6.540988 3.994284 4.365430 4.204193 5.616932 5.226202 1.530884 5.858168 0.000000 4.694458 3.925728 2.390357 4.714775 4.875195 6.438096 4.746206 6.335847 5.955558 7.017022 5.233033 7.509125 8.343274 6.280055 1.513429 7.184515 0.000000 3.295807 4.129013 5.484870 4.607733 3.802789 4.230906 4.242083 5.629632 4.304187 4.171432 3.890097 4.768034 4.057392 2.580659 6.505369 1.529712 7.652404 0.000000 4.303928 4.386138 4.285228 5.797347 3.570357 2.974164 1.315612 1.164612 4.669471 4.359941 2.324063 2.996027 3.404440 5.659960 5.383185 5.605158 5.545839 4.860577 0.000000 5.061574 3.207831 3.742387 3.278203 2.114985 2.865221 4.052001 6.204325 1.093902 2.185222 2.916151 4.233648 5.249863 5.464479 5.032199 5.005529 5.769807 5.385054 5.131653 0.000000 4.382043 2.905505 4.111949 2.590774 2.121685 3.256431 4.365610 6.621277 1.087622 2.207560 3.211758 4.596109 5.127701 4.211994 5.330768 3.522227 6.421326 4.137959 5.515387 1.773733 0.000000 5.094732 4.312377 5.424855 4.629051 2.865166 2.118568 4.064181 5.632590 2.186254 1.097133 2.888497 2.842706 3.033254 4.967625 6.824161 3.814596 7.724766 3.494102 4.759038 3.056441 2.419050 0.000000 6.130582 4.849930 5.579988 5.150614 3.241526 2.113360 4.433342 5.916165 2.195459 1.091192 3.193730 2.829184 3.736849 6.319906 7.007221 5.365796 7.672535 5.177110 5.077184 2.403699 2.816539 1.780033 0.000000 5.968981 5.509160 5.677725 6.628199 4.040638 2.085738 2.905005 2.695743 4.396074 3.407660 2.737623 1.088551 2.164017 6.878711 7.019098 6.297986 7.229222 5.430023 2.447215 4.751186 5.341945 3.854346 3.676223 0.000000 6.685478 5.949837 6.406087 6.755302 4.277917 2.059706 4.065177 4.407401 4.032277 2.663738 3.335125 1.093232 2.173725 7.214025 7.842341 6.322640 8.231061 5.541224 4.005814 4.362522 4.862833 3.009728 2.513774 1.754253 0.000000 5.854052 5.789107 6.715358 6.515394 4.381827 2.787451 4.256418 4.694794 4.339436 3.034201 3.626384 2.185141 1.093125 5.907045 8.094341 4.780147 8.814953 3.645469 4.270492 5.171789 4.760703 2.465593 3.488473 3.081224 2.541969 0.000000 5.030522 5.339021 6.017329 6.392794 4.152687 2.802019 3.152596 3.113153 4.685633 3.712450 3.079527 2.170850 1.091319 5.515965 7.291962 4.778833 7.872462 3.512386 2.834798 5.503386 5.262595 3.466945 4.404573 2.506250 3.078847 1.776165 0.000000 6.733953 6.777817 7.389991 7.743913 5.355381 3.435096 4.483895 3.959022 5.533454 4.213825 4.235311 2.159409 1.092578 7.140740 8.736561 6.223201 9.202248 4.960298 3.974399 6.207101 6.171943 3.986708 4.509784 2.491986 2.499282 1.769921 1.763858 0.000000 2.354062 3.962012 5.152381 4.182216 4.780314 6.195276 5.289592 6.935822 5.624920 6.182763 5.306900 7.047713 6.613926 1.093190 5.555881 2.175468 6.873960 2.865070 6.109970 6.520465 5.269909 5.795914 7.245250 7.488346 7.926207 6.403018 5.877596 7.543051 0.000000 2.423509 3.066352 4.384694 2.732063 4.153532 5.981740 5.354591 7.453098 4.775587 5.694063 5.097761 7.115074 7.001267 1.089488 4.752881 2.173623 6.223309 3.516101 6.446736 5.520594 4.233770 5.459316 6.677685 7.624492 7.871264 6.727587 6.458813 8.038705 1.773988 0.000000 4.055469 2.962335 2.078735 3.099629 4.353659 6.400814 5.172544 7.306245 5.192379 6.542429 5.242652 7.713673 8.436925 5.138221 1.093222 6.079373 2.174544 6.935932 6.300468 5.064698 5.304861 7.112392 7.240629 7.741023 8.383154 8.645066 8.019002 9.434373 5.852526 4.757191 0.000000 2.995443 2.884364 2.086053 3.579268 4.347450 6.262748 4.504475 6.374817 5.551793 6.672702 4.939329 7.407619 7.901916 4.427889 1.093410 5.584620 2.168145 6.225304 5.475867 5.714776 5.737868 7.108460 7.535810 7.345145 8.251415 8.201201 7.284135 8.850740 4.902564 4.313691 1.778424 0.000000 3.796764 4.396131 5.951412 4.175582 4.586397 5.646362 5.773370 7.566384 4.783392 5.121933 5.247819 6.488773 5.985787 2.123623 6.738028 1.096742 8.123134 2.163160 6.664074 5.773721 4.134848 4.439206 6.041374 7.241139 7.117570 5.397310 5.594354 6.932112 2.465796 2.467759 6.853366 6.424479 0.000000 3.140120 2.994950 4.582617 2.845839 2.933834 4.172054 4.500167 6.573692 3.051883 3.579561 3.766707 5.236706 5.095207 2.149308 5.579986 1.093468 6.900312 2.167138 5.548040 4.034898 2.459111 3.123037 4.525142 5.980513 5.827630 4.616398 4.835482 6.145998 3.063718 2.451725 5.701661 5.507635 1.747384 0.000000 3.598700 4.872540 6.139753 5.402126 4.734449 5.131521 4.830544 5.904364 5.364497 5.213649 4.715541 5.509602 4.611740 2.840186 7.025639 2.179768 8.151927 1.094182 5.280151 6.434944 5.205239 4.528856 6.215139 6.074491 6.338735 4.273061 3.908996 5.382372 2.690671 3.846416 7.512462 6.593329 2.533597 3.082218 0.000000 2.913348 3.659185 4.827430 4.454082 3.146861 3.417671 3.195539 4.558502 3.879584 3.680970 2.964084 3.932496 3.348791 2.873385 5.932397 2.178053 6.941682 1.091917 3.768775 4.916081 3.986900 3.217216 4.725670 4.476584 4.817242 3.199346 2.691632 4.298326 3.267328 3.847901 6.486187 5.716861 3.078248 2.529655 1.762089 0.000000 4.311655 4.836591 6.225067 5.194592 4.207401 4.213336 4.778360 6.026504 4.379397 3.954393 4.225719 4.585425 3.736190 3.518237 7.350321 2.173105 8.476735 1.093338 5.312189 5.470158 4.177856 3.064094 4.833985 5.395790 5.199179 3.068645 3.435398 4.571413 3.843288 4.332951 7.737214 7.167992 2.491267 2.509224 1.766946 1.770085 0.000000 5.368862 4.786185 3.348295 5.425246 5.889369 7.518486 5.763947 7.246814 6.957224 8.070249 6.293259 8.586623 9.382417 6.897228 2.145486 7.938996 1.093470 8.483194 6.516647 6.762312 7.347137 8.751600 8.733830 8.291751 9.321454 9.849724 8.866736 10.238134 7.403629 6.750961 2.518669 2.508825 8.824608 7.711969 8.914378 7.824599 9.357386 0.000000 5.361837 4.206736 2.642795 4.891330 4.906057 6.336247 4.951503 6.562301 5.793397 6.860238 5.273162 7.424316 8.425341 6.874600 2.155606 7.618927 1.091921 8.087068 5.758540 5.415831 6.329194 7.679523 7.380355 7.135696 8.028069 8.898846 8.085501 9.268996 7.578870 6.788763 2.513413 3.073168 8.566275 7.191816 8.695478 7.348737 8.816741 1.774616 0.000000 4.604171 4.140972 2.639461 5.197198 4.887872 6.184513 4.239516 5.501397 6.104102 6.971095 4.960033 7.094550 7.878353 6.351412 2.153195 7.218591 1.091582 7.475049 4.835467 6.015097 6.682593 7.662165 7.656662 6.694478 7.878733 8.456066 7.346956 8.663692 6.863397 6.476077 3.075658 2.505733 8.215405 7.026320 7.904617 6.668373 8.309384 1.776420 1.773577 0.000000 C11H21N4O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4491,.9902,-1.439;1.5079,.2679,.5371;2.1509,-1.1914,.4133;2.1047,1.2146,1.5144;-.0784,-.0952,1.0342;-2.2141,-.748,1.0419;-.7276,-1.4264,-.7565;-2.2082,-2.6869,-2.2912;-.6064,.3451,2.3383;-2.1157,.2665,2.0961;-1.0402,-.8221,.3471;-3.5276,-1.1273,.5138;-4.1139,-.1041,-.4619;1.2588,2.8007,-1.0677;3.5432,-1.3985,.0345;-.0629,3.1972,-.4047;3.7434,-2.8898,-.128;-1.32,2.755,-1.1558;-1.5607,-2.0849,-1.5332;-.2871,-.346,3.1239;-.2514,1.3433,2.5842;-2.5184,1.226,1.7484;-2.668,-.0472,2.9834;-3.4407,-2.1002,.0334;-4.1814,-1.2554,1.3806;-4.2238,.8797,.0018;-3.4806,-.0077,-1.3454;-5.1005,-.4358,-.7942;1.353,3.2602,-2.0551;2.1082,3.1057,-.4574;4.1786,-.9821,.8207;3.7393,-.8632,-.8985;-.0519,4.2898,-.3098;-.0753,2.8089,.6175;-1.3328,3.1511,-2.1757;-1.3767,1.6669,-1.2269;-2.2206,3.1114,-.6485;4.7791,-3.0942,-.413;3.5307,-3.4106,.8079;3.0819,-3.2812,-.9031; 0.3895312 0.2671931 0.2225552 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= 560 RedAO= T EigKep= 9.97D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 576 576 576 576 576 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.19826563316 -1541.19826563 1 1.536723038541e+03 -7.508868011708e+03 2.489648383617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414895914 LenY= 1414560094 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. PT422.200S Wed Sep 4 23:29:43 2024 -88.86008 -77.18886 -19.16464 -19.09624 -14.37278 -14.36702 -14.32544 -14.27696 -10.31891 -10.24391 -10.24333 -10.24173 -10.22765 -10.21596 -10.21250 -10.18731 -10.17742 -10.17357 -10.17094 -7.94697 -6.67147 -5.91052 -5.90707 -5.90094 -4.83364 -4.83305 -4.83198 -1.07898 -1.04846 -0.99063 -0.94869 -0.92988 -0.87124 -0.82516 -0.79846 -0.77943 -0.77341 -0.75432 -0.69606 -0.68462 -0.66977 -0.64764 -0.64046 -0.60987 -0.59006 -0.56011 -0.54198 -0.52017 -0.50040 -0.49499 -0.48738 -0.47696 -0.47326 -0.46642 -0.45896 -0.44752 -0.43939 -0.43092 -0.42702 -0.41152 -0.40879 -0.40398 -0.40227 -0.39591 -0.38897 -0.38001 -0.37634 -0.37235 -0.36985 -0.36346 -0.35853 -0.34941 -0.34176 -0.33875 -0.32568 -0.31414 -0.30060 -0.27892 -0.26868 -0.25499 -0.24635 -0.02596 -0.01672 -0.00842 0.00090 0.00210 0.00531 0.01092 0.01749 0.02086 0.02620 0.02816 0.03329 0.03819 0.04296 0.04692 0.05034 0.05525 0.05775 0.05921 0.06441 0.06703 0.06939 0.07448 0.07546 0.07792 0.07944 0.08145 0.08719 0.09196 0.09609 0.09712 0.09812 0.10549 0.10628 0.11234 0.11320 0.11918 0.12066 0.12272 0.12743 0.13077 0.13111 0.13389 0.13685 0.14001 0.14287 0.14695 0.14808 0.15195 0.15506 0.15934 0.16602 0.16859 0.17010 0.17232 0.17647 0.17734 0.17889 0.18258 0.18715 0.18938 0.19162 0.19632 0.19696 0.20261 0.20483 0.20844 0.21124 0.21421 0.21598 0.21778 0.22164 0.22699 0.22900 0.22949 0.23185 0.23994 0.24022 0.24686 0.24740 0.25607 0.25877 0.26113 0.26286 0.27109 0.27492 0.27986 0.28434 0.28979 0.29025 0.29489 0.30013 0.30214 0.30512 0.30824 0.31165 0.31443 0.31783 0.32565 0.33072 0.33223 0.33484 0.33824 0.34447 0.34508 0.34820 0.35321 0.35768 0.36202 0.37032 0.37784 0.38026 0.38568 0.39374 0.39598 0.39684 0.41459 0.42194 0.42737 0.43490 0.43781 0.44658 0.44895 0.45372 0.46471 0.46949 0.48135 0.48824 0.49066 0.50884 0.51073 0.52114 0.52432 0.53430 0.54540 0.54925 0.55700 0.56420 0.56697 0.57489 0.58267 0.59461 0.59990 0.60287 0.61442 0.61492 0.61929 0.62655 0.63546 0.64311 0.64779 0.65253 0.65568 0.66434 0.66680 0.67205 0.67613 0.68063 0.68905 0.69269 0.69734 0.70185 0.70357 0.71333 0.71848 0.72333 0.72569 0.73321 0.73747 0.74481 0.74996 0.75389 0.75864 0.76476 0.76845 0.77748 0.79220 0.79935 0.80677 0.81738 0.81853 0.83230 0.83577 0.84896 0.85681 0.87457 0.88586 0.89711 0.90739 0.91463 0.92415 0.93876 0.94560 0.94993 0.95988 0.97201 0.98058 0.98493 0.99804 1.00404 1.00994 1.01539 1.02988 1.03434 1.04490 1.06551 1.07459 1.08120 1.08877 1.09196 1.09816 1.11796 1.13173 1.13349 1.14433 1.14654 1.17926 1.18640 1.18690 1.21989 1.22206 1.22476 1.23525 1.24260 1.25086 1.26237 1.27472 1.27881 1.29302 1.31178 1.31396 1.32887 1.33907 1.36642 1.36906 1.39015 1.40544 1.41903 1.43452 1.44070 1.45370 1.45486 1.48808 1.49040 1.50116 1.50620 1.52157 1.52884 1.53588 1.53810 1.54653 1.54954 1.55161 1.55813 1.56202 1.56912 1.57463 1.58956 1.59382 1.60820 1.61091 1.61448 1.62258 1.62877 1.63407 1.64409 1.64750 1.64896 1.65242 1.65873 1.66905 1.67734 1.68454 1.69108 1.70056 1.72084 1.72429 1.72716 1.73344 1.74390 1.74734 1.76509 1.77076 1.77594 1.78292 1.78617 1.79761 1.80507 1.81151 1.82251 1.83813 1.84939 1.85840 1.86364 1.87174 1.88201 1.91012 1.91879 1.94516 1.95612 1.98110 1.98893 1.99897 2.00863 2.02090 2.03137 2.04219 2.06529 2.07684 2.09308 2.09721 2.10259 2.10682 2.12011 2.12890 2.13886 2.14583 2.15980 2.16712 2.17323 2.18571 2.21563 2.23619 2.24941 2.25573 2.26153 2.28228 2.29881 2.30884 2.32263 2.33272 2.34596 2.35740 2.37161 2.37939 2.44381 2.45635 2.46737 2.47167 2.47437 2.48324 2.48793 2.48991 2.50005 2.51212 2.51635 2.52144 2.52820 2.55566 2.55681 2.56543 2.56849 2.57422 2.58001 2.59171 2.61766 2.62213 2.62569 2.64028 2.64853 2.64995 2.66242 2.66481 2.67620 2.67902 2.69335 2.70739 2.72015 2.73416 2.74177 2.75666 2.76355 2.77432 2.79009 2.80323 2.82543 2.84017 2.84501 2.85716 2.86501 2.87413 2.88143 2.88877 2.89633 2.90882 2.91437 2.93352 2.94087 2.94973 2.96025 2.96625 2.98978 2.99779 3.01523 3.03533 3.04987 3.05205 3.07514 3.09749 3.11489 3.12970 3.18921 3.23310 3.24976 3.26068 3.28870 3.33598 3.34770 3.38404 3.46617 3.52778 3.55418 3.58539 3.59321 3.64151 3.73800 3.74155 3.75885 3.79662 3.80249 3.80807 3.81120 3.81386 3.81749 3.82152 3.82986 3.83741 3.87089 3.98716 3.98833 4.04137 4.04870 4.07637 4.08312 4.08622 4.18444 4.22203 4.22655 4.28233 4.36714 4.52998 4.65002 4.73089 4.91412 5.03993 5.09044 5.11157 5.11984 5.17239 5.20032 5.27596 5.50338 7.33105 8.00030 14.01939 14.05438 14.14367 17.40267 17.48942 17.51088 23.82893 23.83173 23.84890 23.85461 23.88365 23.89955 23.90816 23.96838 23.98182 23.99148 24.46586 35.47386 35.60585 35.70467 35.95911 49.91594 49.96277 163.46577 189.19837 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.200357 -0.088995 -0.013245 -0.100653 -0.242839 0.005002 0.143172 -0.338653 -0.026011 -0.348137 -0.273318 -0.207791 -0.388768 -0.732825 -0.110295 0.130692 -0.438922 -0.672079 -0.019696 0.183355 0.202240 0.165963 0.168210 0.196410 0.147494 0.126749 0.176011 0.156324 0.188880 0.245311 0.182669 0.174277 0.145743 0.142549 0.147186 0.168444 0.145410 0.147573 0.151201 0.161004 -0.00000 -0.5514 3.6989 4.2159 5.6356 -119.9235 -136.0459 -137.8061 -15.4237 -19.3217 -16.0135 11.3350 -4.7874 -6.5476 -15.4237 -19.3217 -16.0135 23.0264 55.9020 51.9664 42.2831 -16.6876 23.5245 9.9834 30.0985 23.5623 17.0296 -3745.7243 -2521.0485 -1396.0257 -131.7672 -112.2749 -101.3452 -140.1676 -117.3755 -110.4055 -1119.4602 -970.6092 -719.7571 -87.5167 -110.8999 -91.7293 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Imicyafos CONF388 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.1982656 RMSD=5.387e-09 Dipole=0.2608282,-2.096994,0.6712273 Quadrupole=2.4544395,-13.7209267,11.2664872,18.3016771,-2.6432879,-5.544659 PG=C01 [X(C11H21N4O2P1S1)] 0 2.0621264861 0.8417476868 0.1732936547 0 1.1498033733 -0.6868967639 -0.9497388002 0 0.8003727849 -0.0021757453 -2.3524093671 0 1.9056275776 -1.9659020954 -0.9647902074 0 -0.4008291812 -0.9815701807 -0.3140053861 0 -2.4098833036 -0.7060552853 0.6215155052 0 -1.2087358318 1.1972424296 -0.2946659283 0 -2.6725986073 3.1222857208 0.2416658312 0 -0.8859990059 -2.3473909298 -0.0447236015 0 -2.0116936567 -2.07698312 0.9564616771 0 -1.3795353276 -0.0519883254 0.0075692969 0 -3.4903361636 -0.0561749127 1.3687418306 0 -3.0648680389 0.4407385232 2.7525264002 0 2.8977933619 -0.2144685658 1.4531486335 0 1.8327226914 0.4120583076 -3.2945303077 0 1.9560988138 -0.9654697789 2.3980375801 0 1.1391240696 1.1499641742 -4.4192010965 0 0.9403647217 -0.0865514071 3.1300246331 0 -2.0252985744 2.1805370843 0.0170903852 0 -1.2651372695 -2.7982855613 -0.9664451442 0 -0.0877293372 -2.9726562621 0.3486350508 0 -1.6524537884 -2.1334922952 1.9915725969 0 -2.8534643658 -2.7610367899 0.8373288109 0 -3.8761652917 0.7694895064 0.7734633733 0 -4.2929277382 -0.7938467215 1.4514692315 0 -2.6854986246 -0.3735956039 3.3753113252 0 -2.292185791 1.2065286992 2.6658938944 0 -3.9213992569 0.888298347 3.2622047245 0 3.5060383922 0.5089428438 2.0024916929 0 3.5604360513 -0.9051658647 0.9327388096 0 2.3526991051 -0.4818406388 -3.6490761962 0 2.5488360263 1.0543141049 -2.7746901738 0 2.590123835 -1.4856738588 3.1262154295 0 1.442960284 -1.7498120774 1.8348604313 0 1.4383861678 0.6930058754 3.7144045108 0 0.2680041269 0.4105263014 2.4277936203 0 0.3352367039 -0.6833940167 3.8177643226 0 1.877944579 1.4810508163 -5.1541865343 0 0.4183255449 0.4995220689 -4.9188670453 0 0.6112626373 2.0240385359 -4.0333167418 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0621,.8417,.1733;1.1498,-.6869,-.9497;.8004,-.0022,-2.3524;1.9056,-1.9659,-.9648;-.4008,-.9816,-.314;-2.4099,-.7061,.6215;-1.2087,1.1972,-.2947;-2.6726,3.1223,.2417;-.886,-2.3474,-.0447;-2.0117,-2.077,.9565;-1.3795,-.052,.0076;-3.4903,-.0562,1.3687;-3.0649,.4407,2.7525;2.8978,-.2145,1.4531;1.8327,.4121,-3.2945;1.9561,-.9655,2.398;1.1391,1.15,-4.4192;.9404,-.0866,3.13;-2.0253,2.1805,.0171;-1.2651,-2.7983,-.9664;-.0877,-2.9727,.3486;-1.6525,-2.1335,1.9916;-2.8535,-2.761,.8373;-3.8762,.7695,.7735;-4.2929,-.7938,1.4515;-2.6855,-.3736,3.3753;-2.2922,1.2065,2.6659;-3.9214,.8883,3.2622;3.506,.5089,2.0025;3.5604,-.9052,.9327;2.3527,-.4818,-3.6491;2.5488,1.0543,-2.7747;2.5901,-1.4857,3.1262;1.443,-1.7498,1.8349;1.4384,.693,3.7144;.268,.4105,2.4278;.3352,-.6834,3.8178;1.8779,1.4811,-5.1542;.4183,.4995,-4.9189;.6113,2.024,-4.0333; 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 Imicyafos CONF388 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 579 A 560 A 560 880 579 81 81 1941.3477203172 40 40 40 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 -0.0493963996 0.000000 2.104825 0.000000 2.946762 1.599509 0.000000 3.033583 1.485716 2.646374 0.000000 3.102918 1.701602 2.560701 2.590786 0.000000 4.753469 3.891089 4.432315 4.767307 2.233250 0.000000 3.323237 3.088982 3.115996 4.489299 2.323857 2.429956 0.000000 5.255773 5.526307 5.343502 6.950205 4.723488 3.856099 2.477163 0.000000 4.348515 2.778630 3.697201 2.963990 1.474235 2.336682 3.568061 5.761191 0.000000 5.072312 3.944744 4.812605 4.364511 2.325704 1.466352 3.595916 5.289624 1.530582 0.000000 3.559672 2.777967 3.213095 3.924391 1.387587 1.366144 1.296571 3.435525 2.348443 2.323924 0.000000 5.750235 5.225328 5.679794 6.181331 3.637726 1.465630 3.089285 3.470102 3.745681 2.537720 2.511631 0.000000 5.753201 5.722044 6.418460 6.657041 4.303915 2.507060 3.647315 3.694454 4.510626 3.267101 3.258514 1.530623 0.000000 1.857945 3.008742 4.350461 3.146163 3.819972 5.394877 4.680958 6.605368 4.594569 5.274346 4.517924 6.390648 6.137671 0.000000 3.501866 2.678083 1.457713 3.329820 3.976743 5.880927 4.343521 6.336240 5.056407 6.248664 4.630097 7.092271 7.781652 4.905850 0.000000 2.868233 3.454754 4.983010 3.508849 3.593125 4.720712 4.684459 6.540988 3.994284 4.365430 4.204193 5.616932 5.226202 1.530884 5.858168 0.000000 4.694458 3.925728 2.390357 4.714775 4.875195 6.438096 4.746206 6.335847 5.955558 7.017022 5.233033 7.509125 8.343274 6.280055 1.513429 7.184515 0.000000 3.295807 4.129013 5.484870 4.607733 3.802789 4.230906 4.242083 5.629632 4.304187 4.171432 3.890097 4.768034 4.057392 2.580659 6.505369 1.529712 7.652404 0.000000 4.303928 4.386138 4.285228 5.797347 3.570357 2.974164 1.315612 1.164612 4.669471 4.359941 2.324063 2.996027 3.404440 5.659960 5.383185 5.605158 5.545839 4.860577 0.000000 5.061574 3.207831 3.742387 3.278203 2.114985 2.865221 4.052001 6.204325 1.093902 2.185222 2.916151 4.233648 5.249863 5.464479 5.032199 5.005529 5.769807 5.385054 5.131653 0.000000 4.382043 2.905505 4.111949 2.590774 2.121685 3.256431 4.365610 6.621277 1.087622 2.207560 3.211758 4.596109 5.127701 4.211994 5.330768 3.522227 6.421326 4.137959 5.515387 1.773733 0.000000 5.094732 4.312377 5.424855 4.629051 2.865166 2.118568 4.064181 5.632590 2.186254 1.097133 2.888497 2.842706 3.033254 4.967625 6.824161 3.814596 7.724766 3.494102 4.759038 3.056441 2.419050 0.000000 6.130582 4.849930 5.579988 5.150614 3.241526 2.113360 4.433342 5.916165 2.195459 1.091192 3.193730 2.829184 3.736849 6.319906 7.007221 5.365796 7.672535 5.177110 5.077184 2.403699 2.816539 1.780033 0.000000 5.968981 5.509160 5.677725 6.628199 4.040638 2.085738 2.905005 2.695743 4.396074 3.407660 2.737623 1.088551 2.164017 6.878711 7.019098 6.297986 7.229222 5.430023 2.447215 4.751186 5.341945 3.854346 3.676223 0.000000 6.685478 5.949837 6.406087 6.755302 4.277917 2.059706 4.065177 4.407401 4.032277 2.663738 3.335125 1.093232 2.173725 7.214025 7.842341 6.322640 8.231061 5.541224 4.005814 4.362522 4.862833 3.009728 2.513774 1.754253 0.000000 5.854052 5.789107 6.715358 6.515394 4.381827 2.787451 4.256418 4.694794 4.339436 3.034201 3.626384 2.185141 1.093125 5.907045 8.094341 4.780147 8.814953 3.645469 4.270492 5.171789 4.760703 2.465593 3.488473 3.081224 2.541969 0.000000 5.030522 5.339021 6.017329 6.392794 4.152687 2.802019 3.152596 3.113153 4.685633 3.712450 3.079527 2.170850 1.091319 5.515965 7.291962 4.778833 7.872462 3.512386 2.834798 5.503386 5.262595 3.466945 4.404573 2.506250 3.078847 1.776165 0.000000 6.733953 6.777817 7.389991 7.743913 5.355381 3.435096 4.483895 3.959022 5.533454 4.213825 4.235311 2.159409 1.092578 7.140740 8.736561 6.223201 9.202248 4.960298 3.974399 6.207101 6.171943 3.986708 4.509784 2.491986 2.499282 1.769921 1.763858 0.000000 2.354062 3.962012 5.152381 4.182216 4.780314 6.195276 5.289592 6.935822 5.624920 6.182763 5.306900 7.047713 6.613926 1.093190 5.555881 2.175468 6.873960 2.865070 6.109970 6.520465 5.269909 5.795914 7.245250 7.488346 7.926207 6.403018 5.877596 7.543051 0.000000 2.423509 3.066352 4.384694 2.732063 4.153532 5.981740 5.354591 7.453098 4.775587 5.694063 5.097761 7.115074 7.001267 1.089488 4.752881 2.173623 6.223309 3.516101 6.446736 5.520594 4.233770 5.459316 6.677685 7.624492 7.871264 6.727587 6.458813 8.038705 1.773988 0.000000 4.055469 2.962335 2.078735 3.099629 4.353659 6.400814 5.172544 7.306245 5.192379 6.542429 5.242652 7.713673 8.436925 5.138221 1.093222 6.079373 2.174544 6.935932 6.300468 5.064698 5.304861 7.112392 7.240629 7.741023 8.383154 8.645066 8.019002 9.434373 5.852526 4.757191 0.000000 2.995443 2.884364 2.086053 3.579268 4.347450 6.262748 4.504475 6.374817 5.551793 6.672702 4.939329 7.407619 7.901916 4.427889 1.093410 5.584620 2.168145 6.225304 5.475867 5.714776 5.737868 7.108460 7.535810 7.345145 8.251415 8.201201 7.284135 8.850740 4.902564 4.313691 1.778424 0.000000 3.796764 4.396131 5.951412 4.175582 4.586397 5.646362 5.773370 7.566384 4.783392 5.121933 5.247819 6.488773 5.985787 2.123623 6.738028 1.096742 8.123134 2.163160 6.664074 5.773721 4.134848 4.439206 6.041374 7.241139 7.117570 5.397310 5.594354 6.932112 2.465796 2.467759 6.853366 6.424479 0.000000 3.140120 2.994950 4.582617 2.845839 2.933834 4.172054 4.500167 6.573692 3.051883 3.579561 3.766707 5.236706 5.095207 2.149308 5.579986 1.093468 6.900312 2.167138 5.548040 4.034898 2.459111 3.123037 4.525142 5.980513 5.827630 4.616398 4.835482 6.145998 3.063718 2.451725 5.701661 5.507635 1.747384 0.000000 3.598700 4.872540 6.139753 5.402126 4.734449 5.131521 4.830544 5.904364 5.364497 5.213649 4.715541 5.509602 4.611740 2.840186 7.025639 2.179768 8.151927 1.094182 5.280151 6.434944 5.205239 4.528856 6.215139 6.074491 6.338735 4.273061 3.908996 5.382372 2.690671 3.846416 7.512462 6.593329 2.533597 3.082218 0.000000 2.913348 3.659185 4.827430 4.454082 3.146861 3.417671 3.195539 4.558502 3.879584 3.680970 2.964084 3.932496 3.348791 2.873385 5.932397 2.178053 6.941682 1.091917 3.768775 4.916081 3.986900 3.217216 4.725670 4.476584 4.817242 3.199346 2.691632 4.298326 3.267328 3.847901 6.486187 5.716861 3.078248 2.529655 1.762089 0.000000 4.311655 4.836591 6.225067 5.194592 4.207401 4.213336 4.778360 6.026504 4.379397 3.954393 4.225719 4.585425 3.736190 3.518237 7.350321 2.173105 8.476735 1.093338 5.312189 5.470158 4.177856 3.064094 4.833985 5.395790 5.199179 3.068645 3.435398 4.571413 3.843288 4.332951 7.737214 7.167992 2.491267 2.509224 1.766946 1.770085 0.000000 5.368862 4.786185 3.348295 5.425246 5.889369 7.518486 5.763947 7.246814 6.957224 8.070249 6.293259 8.586623 9.382417 6.897228 2.145486 7.938996 1.093470 8.483194 6.516647 6.762312 7.347137 8.751600 8.733830 8.291751 9.321454 9.849724 8.866736 10.238134 7.403629 6.750961 2.518669 2.508825 8.824608 7.711969 8.914378 7.824599 9.357386 0.000000 5.361837 4.206736 2.642795 4.891330 4.906057 6.336247 4.951503 6.562301 5.793397 6.860238 5.273162 7.424316 8.425341 6.874600 2.155606 7.618927 1.091921 8.087068 5.758540 5.415831 6.329194 7.679523 7.380355 7.135696 8.028069 8.898846 8.085501 9.268996 7.578870 6.788763 2.513413 3.073168 8.566275 7.191816 8.695478 7.348737 8.816741 1.774616 0.000000 4.604171 4.140972 2.639461 5.197198 4.887872 6.184513 4.239516 5.501397 6.104102 6.971095 4.960033 7.094550 7.878353 6.351412 2.153195 7.218591 1.091582 7.475049 4.835467 6.015097 6.682593 7.662165 7.656662 6.694478 7.878733 8.456066 7.346956 8.663692 6.863397 6.476077 3.075658 2.505733 8.215405 7.026320 7.904617 6.668373 8.309384 1.776420 1.773577 0.000000 C11H21N4O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4491,.9902,-1.439;1.5079,.2679,.5371;2.1509,-1.1914,.4133;2.1047,1.2146,1.5144;-.0784,-.0952,1.0342;-2.2141,-.748,1.0419;-.7276,-1.4264,-.7565;-2.2082,-2.6869,-2.2912;-.6064,.3451,2.3383;-2.1157,.2665,2.0961;-1.0402,-.8221,.3471;-3.5276,-1.1273,.5138;-4.1139,-.1041,-.4619;1.2588,2.8007,-1.0677;3.5432,-1.3985,.0345;-.0629,3.1972,-.4047;3.7434,-2.8898,-.128;-1.32,2.755,-1.1558;-1.5607,-2.0849,-1.5332;-.2871,-.346,3.1239;-.2514,1.3433,2.5842;-2.5184,1.226,1.7484;-2.668,-.0472,2.9834;-3.4407,-2.1002,.0334;-4.1814,-1.2554,1.3806;-4.2238,.8797,.0018;-3.4806,-.0077,-1.3454;-5.1005,-.4358,-.7942;1.353,3.2602,-2.0551;2.1082,3.1057,-.4574;4.1786,-.9821,.8207;3.7393,-.8632,-.8985;-.0519,4.2898,-.3098;-.0753,2.8089,.6175;-1.3328,3.1511,-2.1757;-1.3767,1.6669,-1.2269;-2.2206,3.1114,-.6485;4.7791,-3.0942,-.413;3.5307,-3.4106,.8079;3.0819,-3.2812,-.9031; 0.3895312 0.2671931 0.2225552 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= 560 RedAO= T EigKep= 9.97D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 576 576 576 576 576 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.19826563316 -1541.19826563 1 1.536723038541e+03 -7.508868011708e+03 2.489648383617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414895914 LenY= 1414560094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1537 240.57 0.0071 0.000 79 82 -0.27562 80 82 0.60529 81 82 -0.16920 -1541.00886979 2 Singlet-A 5.4167 228.89 0.0244 0.000 78 82 0.15073 79 82 0.45878 80 83 -0.14054 80 84 0.24651 80 87 -0.14618 81 82 -0.30716 81 84 -0.13786 3 Singlet-A 5.5194 224.63 0.1474 0.000 79 82 0.14838 80 82 0.21205 80 84 0.20622 81 82 0.58820 4 Singlet-A 5.6190 220.65 0.0006 0.000 81 83 0.67201 81 84 0.12183 5 Singlet-A 5.7814 214.45 0.0767 0.000 79 82 0.34393 80 82 0.21547 80 83 0.26633 80 84 -0.20053 81 84 0.42999 6 Singlet-A 5.8864 210.63 0.0218 0.000 80 83 0.45737 80 84 -0.15478 81 83 0.13296 81 84 -0.44924 7 Singlet-A 5.9921 206.91 0.0372 0.000 78 82 0.17314 79 82 -0.14804 80 83 0.39428 80 84 0.34861 80 87 -0.14064 81 84 0.15336 81 85 0.15976 81 86 -0.17987 81 87 0.12370 8 Singlet-A 6.0791 203.95 0.0806 0.000 78 82 0.63578 80 84 -0.22362 9 Singlet-A 6.1027 203.16 0.0410 0.000 80 83 0.10076 80 84 0.17247 81 84 0.15470 81 85 -0.28646 81 86 0.51294 81 89 -0.14527 10 Singlet-A 6.1273 202.35 0.0023 0.000 81 85 0.57053 81 86 0.36234 81 87 0.10001 PT23065.700S Thu Sep 5 00:18:04 2024 -88.86008 -77.18886 -19.16464 -19.09624 -14.37278 -14.36702 -14.32544 -14.27696 -10.31891 -10.24391 -10.24333 -10.24173 -10.22765 -10.21596 -10.21250 -10.18731 -10.17742 -10.17357 -10.17094 -7.94697 -6.67147 -5.91052 -5.90707 -5.90094 -4.83364 -4.83305 -4.83198 -1.07898 -1.04846 -0.99063 -0.94869 -0.92988 -0.87124 -0.82516 -0.79846 -0.77943 -0.77341 -0.75432 -0.69606 -0.68462 -0.66977 -0.64764 -0.64046 -0.60987 -0.59006 -0.56011 -0.54198 -0.52017 -0.50040 -0.49499 -0.48738 -0.47696 -0.47326 -0.46642 -0.45896 -0.44752 -0.43939 -0.43092 -0.42702 -0.41152 -0.40879 -0.40398 -0.40227 -0.39591 -0.38897 -0.38001 -0.37634 -0.37235 -0.36985 -0.36346 -0.35853 -0.34941 -0.34176 -0.33875 -0.32568 -0.31414 -0.30060 -0.27892 -0.26868 -0.25499 -0.24635 -0.02596 -0.01672 -0.00842 0.00090 0.00210 0.00531 0.01092 0.01749 0.02086 0.02620 0.02816 0.03329 0.03819 0.04296 0.04692 0.05034 0.05525 0.05775 0.05921 0.06441 0.06703 0.06939 0.07448 0.07546 0.07792 0.07944 0.08145 0.08719 0.09196 0.09609 0.09712 0.09812 0.10549 0.10628 0.11234 0.11320 0.11918 0.12066 0.12272 0.12743 0.13077 0.13111 0.13389 0.13685 0.14001 0.14287 0.14695 0.14808 0.15195 0.15506 0.15934 0.16602 0.16859 0.17010 0.17232 0.17647 0.17734 0.17889 0.18258 0.18715 0.18938 0.19162 0.19632 0.19696 0.20261 0.20483 0.20844 0.21124 0.21421 0.21598 0.21778 0.22164 0.22699 0.22900 0.22949 0.23185 0.23994 0.24022 0.24686 0.24740 0.25607 0.25877 0.26113 0.26286 0.27109 0.27492 0.27986 0.28434 0.28979 0.29025 0.29489 0.30013 0.30214 0.30512 0.30824 0.31165 0.31443 0.31783 0.32565 0.33072 0.33223 0.33484 0.33824 0.34447 0.34508 0.34820 0.35321 0.35768 0.36202 0.37032 0.37784 0.38026 0.38568 0.39374 0.39598 0.39684 0.41459 0.42194 0.42737 0.43490 0.43781 0.44658 0.44895 0.45372 0.46471 0.46949 0.48135 0.48824 0.49066 0.50884 0.51073 0.52114 0.52432 0.53430 0.54540 0.54925 0.55700 0.56420 0.56697 0.57489 0.58267 0.59461 0.59990 0.60287 0.61442 0.61492 0.61929 0.62655 0.63546 0.64311 0.64779 0.65253 0.65568 0.66434 0.66680 0.67205 0.67613 0.68063 0.68905 0.69269 0.69734 0.70185 0.70357 0.71333 0.71848 0.72333 0.72569 0.73321 0.73747 0.74481 0.74996 0.75389 0.75864 0.76476 0.76845 0.77748 0.79220 0.79935 0.80677 0.81738 0.81853 0.83230 0.83577 0.84896 0.85681 0.87457 0.88586 0.89711 0.90739 0.91463 0.92415 0.93876 0.94560 0.94993 0.95988 0.97201 0.98058 0.98493 0.99804 1.00404 1.00994 1.01539 1.02988 1.03434 1.04490 1.06551 1.07459 1.08120 1.08877 1.09196 1.09816 1.11796 1.13173 1.13349 1.14433 1.14654 1.17926 1.18640 1.18690 1.21989 1.22206 1.22476 1.23525 1.24260 1.25086 1.26237 1.27472 1.27881 1.29302 1.31178 1.31396 1.32887 1.33907 1.36642 1.36906 1.39015 1.40544 1.41903 1.43452 1.44070 1.45370 1.45486 1.48808 1.49040 1.50116 1.50620 1.52157 1.52884 1.53588 1.53810 1.54653 1.54954 1.55161 1.55813 1.56202 1.56912 1.57463 1.58956 1.59382 1.60820 1.61091 1.61448 1.62258 1.62877 1.63407 1.64409 1.64750 1.64896 1.65242 1.65873 1.66905 1.67734 1.68454 1.69108 1.70056 1.72084 1.72429 1.72716 1.73344 1.74390 1.74734 1.76509 1.77076 1.77594 1.78292 1.78617 1.79761 1.80507 1.81151 1.82251 1.83813 1.84939 1.85840 1.86364 1.87174 1.88201 1.91012 1.91879 1.94516 1.95612 1.98110 1.98893 1.99897 2.00863 2.02090 2.03137 2.04219 2.06529 2.07684 2.09308 2.09721 2.10259 2.10682 2.12011 2.12890 2.13886 2.14583 2.15980 2.16712 2.17323 2.18571 2.21563 2.23619 2.24941 2.25573 2.26153 2.28228 2.29881 2.30884 2.32263 2.33272 2.34596 2.35740 2.37161 2.37939 2.44381 2.45635 2.46737 2.47167 2.47437 2.48324 2.48793 2.48991 2.50005 2.51212 2.51635 2.52144 2.52820 2.55566 2.55681 2.56543 2.56849 2.57422 2.58001 2.59171 2.61766 2.62213 2.62569 2.64028 2.64853 2.64995 2.66242 2.66481 2.67620 2.67902 2.69335 2.70739 2.72015 2.73416 2.74177 2.75666 2.76355 2.77432 2.79009 2.80323 2.82543 2.84017 2.84501 2.85716 2.86501 2.87413 2.88143 2.88877 2.89633 2.90882 2.91437 2.93352 2.94087 2.94973 2.96025 2.96625 2.98978 2.99779 3.01523 3.03533 3.04987 3.05205 3.07514 3.09749 3.11489 3.12970 3.18921 3.23310 3.24976 3.26068 3.28870 3.33598 3.34770 3.38404 3.46617 3.52778 3.55418 3.58539 3.59321 3.64151 3.73800 3.74155 3.75885 3.79662 3.80249 3.80807 3.81120 3.81386 3.81749 3.82152 3.82986 3.83741 3.87089 3.98716 3.98833 4.04137 4.04870 4.07637 4.08312 4.08622 4.18444 4.22203 4.22655 4.28233 4.36714 4.52998 4.65002 4.73089 4.91412 5.03993 5.09044 5.11157 5.11984 5.17239 5.20032 5.27596 5.50338 7.33105 8.00030 14.01939 14.05438 14.14367 17.40267 17.48942 17.51088 23.82893 23.83173 23.84890 23.85461 23.88365 23.89955 23.90816 23.96838 23.98182 23.99148 24.46586 35.47386 35.60585 35.70467 35.95911 49.91594 49.96277 163.46577 189.19837 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.200357 -0.088995 -0.013245 -0.100653 -0.242839 0.005002 0.143172 -0.338653 -0.026011 -0.348137 -0.273318 -0.207791 -0.388768 -0.732825 -0.110295 0.130692 -0.438922 -0.672079 -0.019696 0.183355 0.202240 0.165963 0.168210 0.196410 0.147494 0.126749 0.176011 0.156324 0.188880 0.245311 0.182669 0.174277 0.145743 0.142549 0.147186 0.168444 0.145410 0.147573 0.151201 0.161004 -0.00000 -0.5514 3.6989 4.2159 5.6356 -119.9235 -136.0459 -137.8061 -15.4237 -19.3217 -16.0135 11.3350 -4.7874 -6.5476 -15.4237 -19.3217 -16.0135 23.0264 55.9020 51.9664 42.2831 -16.6876 23.5245 9.9834 30.0985 23.5623 17.0296 -3745.7243 -2521.0485 -1396.0257 -131.7672 -112.2749 -101.3452 -140.1676 -117.3755 -110.4055 -1119.4602 -970.6092 -719.7571 -87.5167 -110.8999 -91.7293 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum ImicyafosCONF388 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.1982656 RMSD=5.362e-09 PG=C01 [X(C11H21N4O2P1S1)] 0 2.0621264861 0.8417476868 0.1732936547 0 1.1498033733 -0.6868967639 -0.9497388002 0 0.8003727849 -0.0021757453 -2.3524093671 0 1.9056275776 -1.9659020954 -0.9647902074 0 -0.4008291812 -0.9815701807 -0.3140053861 0 -2.4098833036 -0.7060552853 0.6215155052 0 -1.2087358318 1.1972424296 -0.2946659283 0 -2.6725986073 3.1222857208 0.2416658312 0 -0.8859990059 -2.3473909298 -0.0447236015 0 -2.0116936567 -2.07698312 0.9564616771 0 -1.3795353276 -0.0519883254 0.0075692969 0 -3.4903361636 -0.0561749127 1.3687418306 0 -3.0648680389 0.4407385232 2.7525264002 0 2.8977933619 -0.2144685658 1.4531486335 0 1.8327226914 0.4120583076 -3.2945303077 0 1.9560988138 -0.9654697789 2.3980375801 0 1.1391240696 1.1499641742 -4.4192010965 0 0.9403647217 -0.0865514071 3.1300246331 0 -2.0252985744 2.1805370843 0.0170903852 0 -1.2651372695 -2.7982855613 -0.9664451442 0 -0.0877293372 -2.9726562621 0.3486350508 0 -1.6524537884 -2.1334922952 1.9915725969 0 -2.8534643658 -2.7610367899 0.8373288109 0 -3.8761652917 0.7694895064 0.7734633733 0 -4.2929277382 -0.7938467215 1.4514692315 0 -2.6854986246 -0.3735956039 3.3753113252 0 -2.292185791 1.2065286992 2.6658938944 0 -3.9213992569 0.888298347 3.2622047245 0 3.5060383922 0.5089428438 2.0024916929 0 3.5604360513 -0.9051658647 0.9327388096 0 2.3526991051 -0.4818406388 -3.6490761962 0 2.5488360263 1.0543141049 -2.7746901738 0 2.590123835 -1.4856738588 3.1262154295 0 1.442960284 -1.7498120774 1.8348604313 0 1.4383861678 0.6930058754 3.7144045108 0 0.2680041269 0.4105263014 2.4277936203 0 0.3352367039 -0.6833940167 3.8177643226 0 1.877944579 1.4810508163 -5.1541865343 0 0.4183255449 0.4995220689 -4.9188670453 0 0.6112626373 2.0240385359 -4.0333167418 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0621,.8417,.1733;1.1498,-.6869,-.9497;.8004,-.0022,-2.3524;1.9056,-1.9659,-.9648;-.4008,-.9816,-.314;-2.4099,-.7061,.6215;-1.2087,1.1972,-.2947;-2.6726,3.1223,.2417;-.886,-2.3474,-.0447;-2.0117,-2.077,.9565;-1.3795,-.052,.0076;-3.4903,-.0562,1.3687;-3.0649,.4407,2.7525;2.8978,-.2145,1.4531;1.8327,.4121,-3.2945;1.9561,-.9655,2.398;1.1391,1.15,-4.4192;.9404,-.0866,3.13;-2.0253,2.1805,.0171;-1.2651,-2.7983,-.9664;-.0877,-2.9727,.3486;-1.6525,-2.1335,1.9916;-2.8535,-2.761,.8373;-3.8762,.7695,.7735;-4.2929,-.7938,1.4515;-2.6855,-.3736,3.3753;-2.2922,1.2065,2.6659;-3.9214,.8883,3.2622;3.506,.5089,2.0025;3.5604,-.9052,.9327;2.3527,-.4818,-3.6491;2.5488,1.0543,-2.7747;2.5901,-1.4857,3.1262;1.443,-1.7498,1.8349;1.4384,.693,3.7144;.268,.4105,2.4278;.3352,-.6834,3.8178;1.8779,1.4811,-5.1542;.4183,.4995,-4.9189;.6113,2.024,-4.0333; 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 Imicyafos CONF388 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1060 A 946 A 946 1361 1060 81 81 1941.3477203172 40 40 40 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 -0.0493963996 0.000000 2.104825 0.000000 2.946762 1.599509 0.000000 3.033583 1.485716 2.646374 0.000000 3.102918 1.701602 2.560701 2.590786 0.000000 4.753469 3.891089 4.432315 4.767307 2.233250 0.000000 3.323237 3.088982 3.115996 4.489299 2.323857 2.429956 0.000000 5.255773 5.526307 5.343502 6.950205 4.723488 3.856099 2.477163 0.000000 4.348515 2.778630 3.697201 2.963990 1.474235 2.336682 3.568061 5.761191 0.000000 5.072312 3.944744 4.812605 4.364511 2.325704 1.466352 3.595916 5.289624 1.530582 0.000000 3.559672 2.777967 3.213095 3.924391 1.387587 1.366144 1.296571 3.435525 2.348443 2.323924 0.000000 5.750235 5.225328 5.679794 6.181331 3.637726 1.465630 3.089285 3.470102 3.745681 2.537720 2.511631 0.000000 5.753201 5.722044 6.418460 6.657041 4.303915 2.507060 3.647315 3.694454 4.510626 3.267101 3.258514 1.530623 0.000000 1.857945 3.008742 4.350461 3.146163 3.819972 5.394877 4.680958 6.605368 4.594569 5.274346 4.517924 6.390648 6.137671 0.000000 3.501866 2.678083 1.457713 3.329820 3.976743 5.880927 4.343521 6.336240 5.056407 6.248664 4.630097 7.092271 7.781652 4.905850 0.000000 2.868233 3.454754 4.983010 3.508849 3.593125 4.720712 4.684459 6.540988 3.994284 4.365430 4.204193 5.616932 5.226202 1.530884 5.858168 0.000000 4.694458 3.925728 2.390357 4.714775 4.875195 6.438096 4.746206 6.335847 5.955558 7.017022 5.233033 7.509125 8.343274 6.280055 1.513429 7.184515 0.000000 3.295807 4.129013 5.484870 4.607733 3.802789 4.230906 4.242083 5.629632 4.304187 4.171432 3.890097 4.768034 4.057392 2.580659 6.505369 1.529712 7.652404 0.000000 4.303928 4.386138 4.285228 5.797347 3.570357 2.974164 1.315612 1.164612 4.669471 4.359941 2.324063 2.996027 3.404440 5.659960 5.383185 5.605158 5.545839 4.860577 0.000000 5.061574 3.207831 3.742387 3.278203 2.114985 2.865221 4.052001 6.204325 1.093902 2.185222 2.916151 4.233648 5.249863 5.464479 5.032199 5.005529 5.769807 5.385054 5.131653 0.000000 4.382043 2.905505 4.111949 2.590774 2.121685 3.256431 4.365610 6.621277 1.087622 2.207560 3.211758 4.596109 5.127701 4.211994 5.330768 3.522227 6.421326 4.137959 5.515387 1.773733 0.000000 5.094732 4.312377 5.424855 4.629051 2.865166 2.118568 4.064181 5.632590 2.186254 1.097133 2.888497 2.842706 3.033254 4.967625 6.824161 3.814596 7.724766 3.494102 4.759038 3.056441 2.419050 0.000000 6.130582 4.849930 5.579988 5.150614 3.241526 2.113360 4.433342 5.916165 2.195459 1.091192 3.193730 2.829184 3.736849 6.319906 7.007221 5.365796 7.672535 5.177110 5.077184 2.403699 2.816539 1.780033 0.000000 5.968981 5.509160 5.677725 6.628199 4.040638 2.085738 2.905005 2.695743 4.396074 3.407660 2.737623 1.088551 2.164017 6.878711 7.019098 6.297986 7.229222 5.430023 2.447215 4.751186 5.341945 3.854346 3.676223 0.000000 6.685478 5.949837 6.406087 6.755302 4.277917 2.059706 4.065177 4.407401 4.032277 2.663738 3.335125 1.093232 2.173725 7.214025 7.842341 6.322640 8.231061 5.541224 4.005814 4.362522 4.862833 3.009728 2.513774 1.754253 0.000000 5.854052 5.789107 6.715358 6.515394 4.381827 2.787451 4.256418 4.694794 4.339436 3.034201 3.626384 2.185141 1.093125 5.907045 8.094341 4.780147 8.814953 3.645469 4.270492 5.171789 4.760703 2.465593 3.488473 3.081224 2.541969 0.000000 5.030522 5.339021 6.017329 6.392794 4.152687 2.802019 3.152596 3.113153 4.685633 3.712450 3.079527 2.170850 1.091319 5.515965 7.291962 4.778833 7.872462 3.512386 2.834798 5.503386 5.262595 3.466945 4.404573 2.506250 3.078847 1.776165 0.000000 6.733953 6.777817 7.389991 7.743913 5.355381 3.435096 4.483895 3.959022 5.533454 4.213825 4.235311 2.159409 1.092578 7.140740 8.736561 6.223201 9.202248 4.960298 3.974399 6.207101 6.171943 3.986708 4.509784 2.491986 2.499282 1.769921 1.763858 0.000000 2.354062 3.962012 5.152381 4.182216 4.780314 6.195276 5.289592 6.935822 5.624920 6.182763 5.306900 7.047713 6.613926 1.093190 5.555881 2.175468 6.873960 2.865070 6.109970 6.520465 5.269909 5.795914 7.245250 7.488346 7.926207 6.403018 5.877596 7.543051 0.000000 2.423509 3.066352 4.384694 2.732063 4.153532 5.981740 5.354591 7.453098 4.775587 5.694063 5.097761 7.115074 7.001267 1.089488 4.752881 2.173623 6.223309 3.516101 6.446736 5.520594 4.233770 5.459316 6.677685 7.624492 7.871264 6.727587 6.458813 8.038705 1.773988 0.000000 4.055469 2.962335 2.078735 3.099629 4.353659 6.400814 5.172544 7.306245 5.192379 6.542429 5.242652 7.713673 8.436925 5.138221 1.093222 6.079373 2.174544 6.935932 6.300468 5.064698 5.304861 7.112392 7.240629 7.741023 8.383154 8.645066 8.019002 9.434373 5.852526 4.757191 0.000000 2.995443 2.884364 2.086053 3.579268 4.347450 6.262748 4.504475 6.374817 5.551793 6.672702 4.939329 7.407619 7.901916 4.427889 1.093410 5.584620 2.168145 6.225304 5.475867 5.714776 5.737868 7.108460 7.535810 7.345145 8.251415 8.201201 7.284135 8.850740 4.902564 4.313691 1.778424 0.000000 3.796764 4.396131 5.951412 4.175582 4.586397 5.646362 5.773370 7.566384 4.783392 5.121933 5.247819 6.488773 5.985787 2.123623 6.738028 1.096742 8.123134 2.163160 6.664074 5.773721 4.134848 4.439206 6.041374 7.241139 7.117570 5.397310 5.594354 6.932112 2.465796 2.467759 6.853366 6.424479 0.000000 3.140120 2.994950 4.582617 2.845839 2.933834 4.172054 4.500167 6.573692 3.051883 3.579561 3.766707 5.236706 5.095207 2.149308 5.579986 1.093468 6.900312 2.167138 5.548040 4.034898 2.459111 3.123037 4.525142 5.980513 5.827630 4.616398 4.835482 6.145998 3.063718 2.451725 5.701661 5.507635 1.747384 0.000000 3.598700 4.872540 6.139753 5.402126 4.734449 5.131521 4.830544 5.904364 5.364497 5.213649 4.715541 5.509602 4.611740 2.840186 7.025639 2.179768 8.151927 1.094182 5.280151 6.434944 5.205239 4.528856 6.215139 6.074491 6.338735 4.273061 3.908996 5.382372 2.690671 3.846416 7.512462 6.593329 2.533597 3.082218 0.000000 2.913348 3.659185 4.827430 4.454082 3.146861 3.417671 3.195539 4.558502 3.879584 3.680970 2.964084 3.932496 3.348791 2.873385 5.932397 2.178053 6.941682 1.091917 3.768775 4.916081 3.986900 3.217216 4.725670 4.476584 4.817242 3.199346 2.691632 4.298326 3.267328 3.847901 6.486187 5.716861 3.078248 2.529655 1.762089 0.000000 4.311655 4.836591 6.225067 5.194592 4.207401 4.213336 4.778360 6.026504 4.379397 3.954393 4.225719 4.585425 3.736190 3.518237 7.350321 2.173105 8.476735 1.093338 5.312189 5.470158 4.177856 3.064094 4.833985 5.395790 5.199179 3.068645 3.435398 4.571413 3.843288 4.332951 7.737214 7.167992 2.491267 2.509224 1.766946 1.770085 0.000000 5.368862 4.786185 3.348295 5.425246 5.889369 7.518486 5.763947 7.246814 6.957224 8.070249 6.293259 8.586623 9.382417 6.897228 2.145486 7.938996 1.093470 8.483194 6.516647 6.762312 7.347137 8.751600 8.733830 8.291751 9.321454 9.849724 8.866736 10.238134 7.403629 6.750961 2.518669 2.508825 8.824608 7.711969 8.914378 7.824599 9.357386 0.000000 5.361837 4.206736 2.642795 4.891330 4.906057 6.336247 4.951503 6.562301 5.793397 6.860238 5.273162 7.424316 8.425341 6.874600 2.155606 7.618927 1.091921 8.087068 5.758540 5.415831 6.329194 7.679523 7.380355 7.135696 8.028069 8.898846 8.085501 9.268996 7.578870 6.788763 2.513413 3.073168 8.566275 7.191816 8.695478 7.348737 8.816741 1.774616 0.000000 4.604171 4.140972 2.639461 5.197198 4.887872 6.184513 4.239516 5.501397 6.104102 6.971095 4.960033 7.094550 7.878353 6.351412 2.153195 7.218591 1.091582 7.475049 4.835467 6.015097 6.682593 7.662165 7.656662 6.694478 7.878733 8.456066 7.346956 8.663692 6.863397 6.476077 3.075658 2.505733 8.215405 7.026320 7.904617 6.668373 8.309384 1.776420 1.773577 0.000000 C11H21N4O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4491,.9902,-1.439;1.5079,.2679,.5371;2.1509,-1.1914,.4133;2.1047,1.2146,1.5144;-.0784,-.0952,1.0342;-2.2141,-.748,1.0419;-.7276,-1.4264,-.7565;-2.2082,-2.6869,-2.2912;-.6064,.3451,2.3383;-2.1157,.2665,2.0961;-1.0402,-.8221,.3471;-3.5276,-1.1273,.5138;-4.1139,-.1041,-.4619;1.2588,2.8007,-1.0677;3.5432,-1.3985,.0345;-.0629,3.1972,-.4047;3.7434,-2.8898,-.128;-1.32,2.755,-1.1558;-1.5607,-2.0849,-1.5332;-.2871,-.346,3.1239;-.2514,1.3433,2.5842;-2.5184,1.226,1.7484;-2.668,-.0472,2.9834;-3.4407,-2.1002,.0334;-4.1814,-1.2554,1.3806;-4.2238,.8797,.0018;-3.4806,-.0077,-1.3454;-5.1005,-.4358,-.7942;1.353,3.2602,-2.0551;2.1082,3.1057,-.4574;4.1786,-.9821,.8207;3.7393,-.8632,-.8985;-.0519,4.2898,-.3098;-.0753,2.8089,.6175;-1.3328,3.1511,-2.1757;-1.3767,1.6669,-1.2269;-2.2206,3.1114,-.6485;4.7791,-3.0942,-.413;3.5307,-3.4106,.8079;3.0819,-3.2812,-.9031; 0.3895312 0.2671931 0.2225552 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= 946 RedAO= T EigKep= 5.26D-06 NBF= 946 NBsUse= 946 1.00D-06 EigRej= -1.00D+00 NBFU= 946 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= 1049 1048 1049 1049 1049 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.20345036275 -1541.28935524857 -0.085904885826 -1541.28768837709 0.001666871482 -1541.29096187669 -0.003273499603 -1541.29102540510 -0.000063528405 -1541.29104926493 -0.000023859829 -1541.29105236639 -0.000003101460 -1541.29105298238 -0.000000615993 -1541.29105300486 -0.000000022483 -1541.29105301041 -0.000000005549 -1541.29105301065 -0.000000000233 -1541.29105301069 -0.000000000048 -1541.29105301 12 1.536408412892e+03 -7.509215784784e+03 2.490217994964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413311998 LenY= 1412187338 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. PT22244.200S Thu Sep 5 01:04:36 2024 -88.85847 -77.17354 -19.16427 -19.09299 -14.37159 -14.36479 -14.32445 -14.27495 -10.31621 -10.24163 -10.24081 -10.23900 -10.22546 -10.21365 -10.21100 -10.18551 -10.17565 -10.17237 -10.16953 -7.94435 -6.65242 -5.90747 -5.90443 -5.89926 -4.81508 -4.81459 -4.81284 -1.07282 -1.04499 -0.98194 -0.94588 -0.92623 -0.86744 -0.82237 -0.79575 -0.77734 -0.77116 -0.75139 -0.69277 -0.68237 -0.66735 -0.64542 -0.63818 -0.60749 -0.58736 -0.55708 -0.54038 -0.51775 -0.49846 -0.49257 -0.48529 -0.47506 -0.47120 -0.46509 -0.45729 -0.44632 -0.43810 -0.42953 -0.42523 -0.40955 -0.40729 -0.40254 -0.40136 -0.39493 -0.38810 -0.37875 -0.37538 -0.37141 -0.36891 -0.36215 -0.35762 -0.34850 -0.34097 -0.33756 -0.32475 -0.31340 -0.29967 -0.27859 -0.26822 -0.25471 -0.24594 -0.02571 -0.01744 -0.00990 0.00008 0.00209 0.00406 0.01137 0.01714 0.01940 0.02500 0.02677 0.03224 0.03696 0.04161 0.04540 0.04740 0.05336 0.05531 0.05733 0.06234 0.06496 0.06792 0.07309 0.07351 0.07603 0.07824 0.07913 0.08576 0.08969 0.09369 0.09451 0.09591 0.10328 0.10469 0.11057 0.11086 0.11662 0.11748 0.12016 0.12521 0.12747 0.12766 0.13066 0.13373 0.13664 0.13933 0.14436 0.14507 0.14728 0.14955 0.15442 0.16175 0.16537 0.16677 0.16837 0.17088 0.17239 0.17553 0.17774 0.18102 0.18215 0.18422 0.18904 0.19074 0.19483 0.19890 0.19998 0.20306 0.20633 0.20759 0.21104 0.21328 0.21945 0.22054 0.22372 0.22597 0.23034 0.23215 0.23739 0.23865 0.24387 0.24663 0.24860 0.25182 0.25528 0.25917 0.26357 0.26970 0.27395 0.27822 0.28112 0.28288 0.28537 0.28886 0.29027 0.29454 0.29729 0.29862 0.30285 0.30608 0.31088 0.31547 0.31680 0.32021 0.32279 0.32842 0.33026 0.33210 0.33261 0.33758 0.34115 0.34560 0.35164 0.35260 0.35630 0.35816 0.36131 0.36250 0.37208 0.37290 0.37766 0.38243 0.39145 0.39508 0.39985 0.40232 0.40490 0.40599 0.40996 0.41401 0.42242 0.43115 0.43524 0.43951 0.44481 0.45067 0.45794 0.45878 0.46541 0.46936 0.47384 0.47682 0.48054 0.48624 0.49165 0.50001 0.50501 0.50687 0.51167 0.51471 0.52040 0.52305 0.52317 0.52911 0.53191 0.53958 0.54334 0.54728 0.54914 0.55669 0.55884 0.55992 0.56716 0.56993 0.57574 0.57648 0.58163 0.58671 0.59350 0.59655 0.60134 0.60538 0.60994 0.61360 0.61562 0.62169 0.62786 0.63423 0.63492 0.63942 0.64327 0.64638 0.65304 0.65455 0.66033 0.66389 0.66996 0.67314 0.67570 0.68050 0.68611 0.68722 0.69379 0.69525 0.70103 0.70746 0.70872 0.71470 0.71854 0.72134 0.72707 0.73628 0.74265 0.74615 0.74984 0.75490 0.76262 0.76584 0.77016 0.77227 0.77686 0.78302 0.78389 0.79489 0.79952 0.80858 0.82021 0.82306 0.82659 0.82900 0.83316 0.83517 0.84009 0.84507 0.84855 0.85479 0.86298 0.87316 0.87631 0.88295 0.88800 0.89404 0.89719 0.89884 0.90863 0.91125 0.91964 0.92244 0.93226 0.93473 0.93830 0.95128 0.95385 0.96014 0.97135 0.97364 0.97845 0.98167 0.98423 0.99233 0.99577 0.99912 1.00715 1.01177 1.01552 1.02105 1.02614 1.03638 1.03741 1.04827 1.05587 1.06089 1.06812 1.06997 1.07127 1.07906 1.08757 1.09266 1.09857 1.10372 1.10759 1.11634 1.12096 1.12529 1.12566 1.13202 1.13733 1.13821 1.14387 1.14827 1.15849 1.16300 1.16513 1.17342 1.17457 1.18451 1.18796 1.19186 1.20143 1.20794 1.21187 1.21609 1.21681 1.22406 1.23097 1.23133 1.23622 1.23974 1.24039 1.25296 1.25451 1.25892 1.26046 1.26302 1.26853 1.27689 1.28935 1.29189 1.29610 1.29926 1.30302 1.30656 1.31155 1.31965 1.32364 1.32741 1.32975 1.34422 1.34826 1.35834 1.36225 1.36396 1.36816 1.37553 1.37877 1.38603 1.39152 1.39250 1.40049 1.40789 1.40988 1.41477 1.42494 1.43342 1.43482 1.43857 1.44491 1.45082 1.45284 1.45870 1.46292 1.47154 1.47401 1.48098 1.49067 1.49591 1.49757 1.50562 1.50616 1.51580 1.51912 1.52296 1.52613 1.53005 1.54070 1.54234 1.55111 1.55806 1.56827 1.57758 1.58851 1.59791 1.60347 1.61174 1.62643 1.63133 1.63863 1.65586 1.65730 1.66250 1.67380 1.67786 1.68330 1.70289 1.71773 1.72054 1.73301 1.74134 1.74200 1.75136 1.76987 1.77427 1.78576 1.79084 1.80108 1.81118 1.82228 1.83394 1.83813 1.84683 1.85733 1.86643 1.87213 1.87632 1.88627 1.89685 1.90913 1.91514 1.91849 1.93383 1.94482 1.95459 1.96513 1.96868 1.97884 1.98765 1.99531 2.00026 2.02149 2.02234 2.02894 2.04057 2.04545 2.05456 2.05913 2.07184 2.07466 2.08282 2.09524 2.10013 2.10831 2.12139 2.12294 2.13551 2.14271 2.14569 2.15363 2.16186 2.16391 2.17852 2.18948 2.20377 2.21705 2.21956 2.22609 2.23127 2.23863 2.24373 2.24896 2.27536 2.28218 2.29250 2.30178 2.31369 2.33060 2.34090 2.36035 2.36271 2.38616 2.39681 2.41965 2.43392 2.44641 2.45568 2.46623 2.47943 2.50261 2.51179 2.51573 2.53357 2.54828 2.56529 2.56626 2.60411 2.63005 2.63794 2.64979 2.66849 2.67665 2.68559 2.70286 2.71682 2.73515 2.75786 2.77206 2.77557 2.78478 2.79026 2.80159 2.80741 2.82277 2.84174 2.84628 2.86772 2.87051 2.87881 2.88288 2.88609 2.89153 2.90022 2.90555 2.90958 2.91736 2.93509 2.93897 2.94613 2.95887 2.97541 2.97757 2.98309 2.99153 3.00187 3.00530 3.01362 3.01955 3.02073 3.03100 3.04220 3.06268 3.06757 3.07660 3.08228 3.08738 3.09589 3.09870 3.10314 3.11138 3.12019 3.13555 3.15728 3.16784 3.17434 3.18213 3.18430 3.19368 3.19542 3.20701 3.21126 3.22380 3.22957 3.23583 3.24140 3.24448 3.25078 3.26661 3.26985 3.27671 3.29903 3.30963 3.31137 3.31434 3.32172 3.33244 3.33816 3.34877 3.35252 3.36496 3.38144 3.38551 3.39250 3.39760 3.40648 3.41627 3.43305 3.44136 3.45556 3.46228 3.47815 3.48855 3.52431 3.53715 3.56171 3.58307 3.59215 3.59780 3.60284 3.60871 3.61648 3.63854 3.64259 3.64418 3.64659 3.66089 3.67284 3.68756 3.69406 3.70681 3.70960 3.71302 3.71505 3.72932 3.73643 3.75348 3.76599 3.76939 3.80407 3.81855 3.82848 3.84108 3.84661 3.85381 3.86033 3.87379 3.88570 3.91196 3.92198 3.92543 3.93740 3.94526 3.96486 3.97584 3.99879 4.01482 4.02355 4.03663 4.05890 4.07761 4.08535 4.09698 4.10129 4.11675 4.13406 4.14763 4.16015 4.17041 4.20054 4.21227 4.22634 4.23657 4.25117 4.25583 4.26146 4.27993 4.28202 4.28988 4.30663 4.30877 4.32201 4.32524 4.32799 4.33202 4.34075 4.35225 4.36161 4.36710 4.37686 4.38051 4.39030 4.39892 4.40606 4.41162 4.41607 4.43620 4.44093 4.44114 4.45405 4.46336 4.47400 4.48394 4.48687 4.49586 4.49764 4.51482 4.51918 4.52692 4.53032 4.55259 4.56053 4.57037 4.57199 4.58733 4.59056 4.59546 4.60520 4.61827 4.63064 4.63805 4.64360 4.64803 4.65183 4.65431 4.66302 4.67721 4.68501 4.69640 4.70862 4.71124 4.72518 4.73470 4.75776 4.77601 4.78992 4.81302 4.82476 4.85111 4.86098 4.87047 4.88963 4.90586 4.91594 4.93747 4.94952 5.00473 5.01311 5.04253 5.04871 5.08526 5.11340 5.13022 5.13413 5.14370 5.18115 5.22716 5.24417 5.24692 5.26301 5.27388 5.30126 5.30695 5.32538 5.35498 5.36123 5.39333 5.39705 5.43247 5.43767 5.47429 5.50813 5.53035 5.54747 5.56048 5.56384 5.58678 5.63191 5.67791 5.72258 5.73466 5.74742 5.74937 5.75902 5.76616 5.77948 5.78308 5.80030 5.81251 5.82014 5.83426 5.84229 5.85404 5.86664 5.87706 5.88553 5.91115 5.92671 6.01509 6.03583 6.20141 6.23206 6.31144 6.36920 6.43326 6.55257 7.08388 7.12785 7.14383 7.18337 7.20024 7.20970 7.21053 7.23397 7.23453 7.26985 7.28631 7.31049 7.34014 7.37770 7.38594 7.40339 7.41690 7.42222 7.42604 7.44014 7.46557 7.49472 7.50210 7.53604 7.59742 7.63701 7.64253 7.66820 7.68536 7.72897 7.73805 7.74556 7.85806 7.88542 7.90044 7.91195 7.93505 7.94239 7.95132 8.00135 8.01940 8.09347 8.19028 8.21395 8.24089 8.24695 8.25572 8.28182 8.28486 8.29502 8.31686 8.33067 8.36686 8.37982 8.40835 8.43093 8.43920 8.55267 10.25303 10.26132 10.41042 10.48157 10.49508 10.52341 10.58499 10.64786 10.73222 10.74767 10.84889 10.91982 11.06769 11.14560 11.16000 11.21843 11.23471 11.43972 11.55776 11.68257 14.23550 14.31727 14.38935 14.41756 14.43153 14.44968 14.45489 14.48871 14.52708 14.58727 14.79392 14.93663 15.16909 17.61938 17.85010 17.95439 24.16629 24.23036 24.29859 24.34793 24.36283 24.46151 24.48100 24.49093 24.49617 25.25888 25.44599 36.05341 36.13671 36.37044 37.44655 50.15048 50.20837 164.45414 189.44482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.582260 0.897802 -0.438760 -0.450710 -0.423004 -0.573267 -0.810555 -1.181168 0.002751 -0.065098 1.071932 -0.123880 -0.318406 -0.433608 0.037076 0.068401 -0.519487 -0.637191 1.070843 0.150143 0.170939 0.155871 0.155530 0.201042 0.130618 0.138974 0.175128 0.144897 0.162987 0.174963 0.175381 0.190425 0.129392 0.138302 0.146154 0.273031 0.141257 0.150283 0.146057 0.157216 -0.00000 -0.4823 3.6155 4.1660 5.5372 -119.9700 -135.3326 -137.2198 -15.3613 -19.0403 -15.9274 10.8708 -4.4918 -6.3790 -15.3613 -19.0403 -15.9274 23.7412 55.6454 51.4137 43.0763 -15.5092 23.7840 11.0182 29.8655 24.1757 17.5324 -3748.6067 -2517.1648 -1394.8095 -127.6343 -108.9788 -100.4193 -138.6234 -114.3771 -108.8283 -1116.9438 -967.5449 -717.6629 -86.6423 -109.0647 -89.7282 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Imicyafos CONF388 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.291053 RMSD=3.614e-09 Dipole=0.26711,-2.0662937,0.6363337 Quadrupole=2.2803758,-13.5295201,11.2491442,18.0959685,-2.3980826,-5.4701404 PG=C01 [X(C11H21N4O2P1S1)] 0 2.0621264861 0.8417476868 0.1732936547 0 1.1498033733 -0.6868967639 -0.9497388002 0 0.8003727849 -0.0021757453 -2.3524093671 0 1.9056275776 -1.9659020954 -0.9647902074 0 -0.4008291812 -0.9815701807 -0.3140053861 0 -2.4098833036 -0.7060552853 0.6215155052 0 -1.2087358318 1.1972424296 -0.2946659283 0 -2.6725986073 3.1222857208 0.2416658312 0 -0.8859990059 -2.3473909298 -0.0447236015 0 -2.0116936567 -2.07698312 0.9564616771 0 -1.3795353276 -0.0519883254 0.0075692969 0 -3.4903361636 -0.0561749127 1.3687418306 0 -3.0648680389 0.4407385232 2.7525264002 0 2.8977933619 -0.2144685658 1.4531486335 0 1.8327226914 0.4120583076 -3.2945303077 0 1.9560988138 -0.9654697789 2.3980375801 0 1.1391240696 1.1499641742 -4.4192010965 0 0.9403647217 -0.0865514071 3.1300246331 0 -2.0252985744 2.1805370843 0.0170903852 0 -1.2651372695 -2.7982855613 -0.9664451442 0 -0.0877293372 -2.9726562621 0.3486350508 0 -1.6524537884 -2.1334922952 1.9915725969 0 -2.8534643658 -2.7610367899 0.8373288109 0 -3.8761652917 0.7694895064 0.7734633733 0 -4.2929277382 -0.7938467215 1.4514692315 0 -2.6854986246 -0.3735956039 3.3753113252 0 -2.292185791 1.2065286992 2.6658938944 0 -3.9213992569 0.888298347 3.2622047245 0 3.5060383922 0.5089428438 2.0024916929 0 3.5604360513 -0.9051658647 0.9327388096 0 2.3526991051 -0.4818406388 -3.6490761962 0 2.5488360263 1.0543141049 -2.7746901738 0 2.590123835 -1.4856738588 3.1262154295 0 1.442960284 -1.7498120774 1.8348604313 0 1.4383861678 0.6930058754 3.7144045108 0 0.2680041269 0.4105263014 2.4277936203 0 0.3352367039 -0.6833940167 3.8177643226 0 1.877944579 1.4810508163 -5.1541865343 0 0.4183255449 0.4995220689 -4.9188670453 0 0.6112626373 2.0240385359 -4.0333167418