Gaussian 16 GINC-CIBELES2-330 APULGAR Optimization Temephos CONF406 gas EM64L-G16RevC.01 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 121 121 754 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C16H20O6P2S3)] C1[X(C16H20O6P2S3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 446.3101219999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0018,-4.2304,-.0118;-1.6534,1.931,2.4377;1.6244,1.9408,-2.388;-3.152,1.5832,1.2952;3.1511,1.5947,-1.2836;-3.7787,.0846,1.4176;3.773,.0959,-1.4155;-2.9421,1.7833,-.2658;-4.4695,2.4439,1.5119;4.4632,2.4533,-1.5393;2.9802,1.7966,.2821;-1.2463,-3.0427,.4487;1.2399,-3.0364,-.4638;-2.9694,-.9837,1.1089;2.9623,-.9729,-1.1114;-1.3482,-2.6126,1.7655;2.0506,-2.4724,.5132;-2.0616,-2.4772,-.5237;1.3452,-2.6016,-1.7788;-2.2053,-1.5769,2.1007;2.9117,-1.4355,.195;-2.9235,-1.443,-.1989;2.2023,-1.5637,-2.1076;-1.6521,1.9436,-.8608;-5.0182,2.6202,2.8129;4.9751,2.6251,-2.8558;1.7127,2.0185,.9042;-.7293,-3.0675,2.5272;1.9873,-2.8267,1.5333;-2.0008,-2.8276,-1.5454;.7296,-3.0547,-2.5442;-2.2626,-1.2114,3.1166;3.5323,-.98,.9549;-3.5471,-.9855,-.9553;2.2628,-1.1953,-3.1223;-1.8247,2.1496,-1.9132;-1.0539,1.0379,-.7692;-1.111,2.7765,-.4155;-5.4916,1.7033,3.1661;-4.2527,2.9297,3.5263;-5.7704,3.4005,2.7321;5.7351,3.3998,-2.7972;5.4313,1.7046,-3.2222;4.1915,2.94,-3.5467;1.9186,2.225,1.9507;1.1978,2.8709,.4643;1.0732,1.1396,.8345; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911174/Gau-4141503.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911174/" chk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/gas/CONF406/opt-b3lyp #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 Temephos CONF406 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 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 -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 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.7809 1.781 1.9164 1.9158 1.629 1.5877 1.5886 1.6281 1.5888 1.5878 1.3753 1.3755 1.4296 1.4229 1.4229 1.4292 1.3889 1.3893 1.3892 1.389 1.3854 1.3869 1.3868 1.3854 1.3856 1.0818 1.3848 1.0817 1.3848 1.0817 1.3855 1.0818 1.0811 1.0817 1.0818 1.0812 1.0862 1.0893 1.0885 1.0907 1.0911 1.0868 1.0868 1.0907 1.0911 1.0863 1.0887 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 96.0662 115.027 117.3798 117.962 103.9279 99.7376 100.1101 115.0879 117.8846 117.3666 99.7292 103.7701 100.3079 118.1219 118.1803 122.8634 120.7776 120.75 122.9851 120.1888 120.0389 119.6384 120.0346 120.2014 119.6362 119.7643 119.2346 120.9985 119.2761 119.7181 121.0037 120.4104 119.6994 119.8578 120.3449 119.7458 119.8857 120.3328 119.7492 119.893 120.4023 119.7073 119.859 119.2101 119.9171 120.8506 119.2715 120.0217 120.7032 119.2807 120.0095 120.7049 119.2177 119.9196 120.8412 106.3301 111.553 111.3568 109.0499 109.2799 109.194 111.052 111.2498 106.7314 109.3372 109.1052 109.3012 106.7207 111.0663 111.2392 109.1053 109.3051 109.34 106.3085 111.4117 111.5669 109.2699 109.0471 109.159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 35 -92.0683 83.7099 83.486 -92.3889 -61.2171 68.4776 171.5427 12.7652 -115.4984 141.7205 -48.1804 77.0636 -176.7556 -59.7552 173.0721 69.8374 -48.0717 77.1983 -176.7416 9.8115 -118.3895 138.8181 90.1117 -89.3191 -88.9509 90.5399 -174.9345 66.2882 -55.9875 -72.9428 49.0878 168.2461 168.6311 -72.5562 49.4806 -174.0561 -55.1041 67.1756 172.3747 -5.5526 -3.4204 178.6523 -172.5024 5.6793 3.299 -178.5193 -172.6256 5.6052 3.2726 -178.4965 172.5426 -5.4195 -3.3487 178.6892 -177.071 1.2297 2.3496 -179.3497 176.9556 -2.2495 -2.468 178.3268 177.119 -2.1993 -2.3651 178.3166 -177.1909 1.1371 2.2909 -179.3811 0.6203 -177.6641 178.5444 0.26 -0.4441 178.8695 -178.6724 0.6411 -0.3845 178.815 -178.5636 0.6359 0.5913 -177.7208 178.5503 0.2381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 781 A 754 A 1202 781 3603.3471747922 47 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= 754 RedAO= T EigKep= 1.07D-06 NBF= 754 NBsUse= 753 1.00D-06 EigRej= 5.06D-07 NBFU= 753 Berny optimization. local minimum Step number 33 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00252 0.00495 0.00699 0.01051 0.01213 0.01387 0.01508 0.01715 0.01962 0.02105 0.02113 0.02201 0.02228 0.02253 0.02259 0.02261 0.02265 0.02275 0.02279 0.02281 0.02285 0.02286 0.02317 0.02423 0.02495 0.02667 0.02722 0.03522 0.06159 0.07140 0.10142 0.10181 0.10265 0.10266 0.10718 0.10735 0.10738 0.10762 0.11392 0.12707 0.12936 0.13506 0.13514 0.14752 0.15510 0.15940 0.15982 0.15986 0.15989 0.15990 0.15993 0.15996 0.15999 0.16000 0.16000 0.16002 0.16007 0.16016 0.16023 0.16053 0.16203 0.16367 0.16573 0.17389 0.18968 0.20449 0.21276 0.21540 0.21982 0.22080 0.22216 0.22632 0.22961 0.23232 0.23622 0.23998 0.24864 0.24940 0.24997 0.25046 0.26176 0.26745 0.27662 0.27909 0.28507 0.32798 0.33277 0.34109 0.34683 0.34711 0.34731 0.34910 0.34963 0.35025 0.35088 0.35182 0.35257 0.35318 0.35735 0.35782 0.35784 0.35787 0.35797 0.35819 0.35830 0.35857 0.36168 0.36544 0.39227 0.41283 0.42030 0.43464 0.43647 0.43947 0.44882 0.45165 0.46238 0.46289 0.46596 0.47579 0.47732 0.47858 0.48042 0.48195 0.48404 0.48946 0.49913 0.50423 0.51575 0.53432 0.53642 0.54507 0.74616 1.58057 -6.72229756e-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 R41 R42 R43 R44 R45 R46 R47 R48 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 A75 A76 A77 A78 A79 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 3.41485 3.41485 3.66724 3.66723 3.09822 3.01984 3.01741 3.09818 3.01742 3.01984 2.63478 2.63476 2.74135 2.73003 2.73003 2.74133 2.63924 2.64152 2.64153 2.63923 2.62496 2.63077 2.63078 2.62495 2.63280 2.04675 2.62745 2.04654 2.62746 2.04654 2.63282 2.04675 2.04507 2.04551 2.04551 2.04508 2.05503 2.05844 2.05855 2.06340 2.06431 2.05576 2.05576 2.06339 2.06432 2.05504 2.05856 2.05845 1.66744 2.00472 2.04986 2.06591 1.81203 1.73408 1.74909 2.00472 2.06590 2.04987 1.73407 1.81203 1.74910 2.08540 2.08549 2.15557 2.10564 2.10561 2.15562 2.09927 2.08968 2.09028 2.08968 2.09927 2.09027 2.08225 2.08148 2.11944 2.08148 2.08225 2.11944 2.09853 2.09017 2.09379 2.09940 2.09018 2.09315 2.09940 2.09018 2.09315 2.09853 2.09017 2.09378 2.07837 2.08393 2.12007 2.07810 2.08329 2.12144 2.07810 2.08330 2.12144 2.07837 2.08393 2.12006 1.83816 1.93103 1.93189 1.91933 1.92350 1.91866 1.91964 1.92569 1.84583 1.92631 1.92267 1.92225 1.84583 1.91964 1.92569 1.92268 1.92224 1.92631 1.83816 1.93192 1.93098 1.92350 1.91935 1.91865 -1.71547 1.33035 1.33024 -1.71563 -1.06281 1.19883 2.99721 0.17234 -2.06172 2.43456 -0.99642 1.18480 3.03493 -1.06254 2.99751 1.19911 -0.99684 1.18437 3.03449 0.17195 -2.06211 2.43417 1.72418 -1.42236 -1.42219 1.72436 -3.09100 1.11896 -1.01236 -1.16585 0.96329 3.04166 3.04176 -1.16574 0.96340 -3.08979 -1.01113 1.12016 2.99271 -0.10868 -0.05309 3.12871 -2.99438 0.11468 0.05194 -3.12218 -2.99445 0.11462 0.05192 -3.12220 2.99279 -0.10860 -0.05305 3.12875 -3.09738 0.00136 0.04927 -3.13518 3.09623 -0.01729 -0.05041 3.11925 3.09630 -0.01728 -0.05036 3.11925 -3.09742 0.00132 0.04924 -3.13521 0.00310 -3.09472 3.10441 0.00659 -0.00087 3.11207 -3.10988 0.00306 -0.00084 3.11205 -3.10985 0.00304 0.00309 -3.09473 3.10440 0.00658 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 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0.00004 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00004 -0.00000 0.00003 -0.00002 0.00003 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00004 0.00000 -0.00004 -0.00003 -0.00001 0.00003 -0.00005 -0.00005 0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 0.00001 -0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00000 0.00005 0.00006 -0.00000 0.00001 -0.00001 0.00001 -0.00001 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0.00003 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00004 0.00000 -0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00003 0.00002 -0.00004 0.00001 -0.00003 -0.00004 0.00002 0.00001 3.41487 3.41486 3.66724 3.66724 3.09824 3.01980 3.01741 3.09822 3.01742 3.01980 2.63475 2.63475 2.74138 2.72998 2.72998 2.74137 2.63923 2.64152 2.64152 2.63923 2.62496 2.63078 2.63078 2.62496 2.63280 2.04675 2.62746 2.04654 2.62746 2.04654 2.63281 2.04675 2.04508 2.04551 2.04551 2.04508 2.05503 2.05844 2.05855 2.06340 2.06432 2.05576 2.05576 2.06340 2.06432 2.05503 2.05855 2.05844 1.66741 2.00469 2.04987 2.06591 1.81207 1.73406 1.74909 2.00470 2.06589 2.04988 1.73406 1.81204 1.74912 2.08543 2.08547 2.15557 2.10568 2.10567 2.15562 2.09928 2.08966 2.09028 2.08968 2.09927 2.09028 2.08224 2.08149 2.11944 2.08149 2.08224 2.11944 2.09852 2.09017 2.09380 2.09939 2.09018 2.09315 2.09939 2.09018 2.09315 2.09852 2.09017 2.09379 2.07838 2.08392 2.12007 2.07810 2.08329 2.12144 2.07810 2.08329 2.12144 2.07837 2.08392 2.12007 1.83815 1.93101 1.93188 1.91935 1.92351 1.91865 1.91965 1.92572 1.84585 1.92629 1.92266 1.92223 1.84585 1.91965 1.92572 1.92266 1.92222 1.92629 1.83816 1.93191 1.93097 1.92351 1.91937 1.91864 -1.71535 1.33050 1.33032 -1.71555 -1.06292 1.19874 2.99713 0.17244 -2.06161 2.43467 -0.99620 1.18497 3.03513 -1.06276 2.99731 1.19890 -0.99656 1.18461 3.03475 0.17195 -2.06210 2.43418 1.72415 -1.42241 -1.42237 1.72419 -3.09072 1.11922 -1.01207 -1.16610 0.96304 3.04141 3.04150 -1.16599 0.96315 -3.08970 -1.01104 1.12023 2.99278 -0.10866 -0.05305 3.12871 -2.99442 0.11466 0.05194 -3.12218 -2.99443 0.11465 0.05193 -3.12217 2.99281 -0.10864 -0.05303 3.12871 -3.09740 0.00135 0.04927 -3.13517 3.09628 -0.01729 -0.05038 3.11923 3.09632 -0.01728 -0.05035 3.11923 -3.09742 0.00133 0.04926 -3.13518 0.00306 -3.09476 3.10441 0.00659 -0.00089 3.11208 -3.10991 0.00305 -0.00087 3.11206 -3.10989 0.00305 0.00305 -3.09477 3.10442 0.00659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001554 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.769022e-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 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.8071 1.8071 1.9406 1.9406 1.6395 1.598 1.5967 1.6395 1.5968 1.598 1.3943 1.3943 1.4507 1.4447 1.4447 1.4507 1.3966 1.3978 1.3978 1.3966 1.3891 1.3921 1.3922 1.3891 1.3932 1.0831 1.3904 1.083 1.3904 1.083 1.3932 1.0831 1.0822 1.0824 1.0824 1.0822 1.0875 1.0893 1.0893 1.0919 1.0924 1.0879 1.0879 1.0919 1.0924 1.0875 1.0893 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 95.5374 114.8619 117.4486 118.368 103.8218 99.3553 100.2154 114.8623 118.3675 117.4491 99.3548 103.8214 100.2159 119.4846 119.49 123.5052 120.644 120.6426 123.508 120.2792 119.7297 119.764 119.7299 120.2794 119.7639 119.3043 119.26 121.4351 119.2602 119.3041 121.435 120.2367 119.7579 119.9653 120.2868 119.7583 119.9287 120.2866 119.7585 119.9287 120.2368 119.7581 119.965 119.0819 119.4002 121.471 119.0664 119.364 121.5495 119.0663 119.3641 121.5494 119.082 119.4005 121.4705 105.3186 110.6396 110.689 109.9694 110.2082 109.9312 109.9873 110.3342 105.7582 110.3694 110.1608 110.1366 105.7584 109.9871 110.3341 110.1612 110.1362 110.3696 105.3188 110.6911 110.6369 110.2082 109.9707 109.9303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 -98.2894 76.2237 76.2172 -98.2985 -60.8948 68.6877 171.7277 9.8742 -118.1278 139.4898 -57.0905 67.8841 173.8885 -60.879 171.7444 68.7041 -57.1148 67.8594 173.8635 9.8521 -118.1504 139.4677 98.7881 -81.4951 -81.4855 98.7985 -177.1013 64.1114 -58.0042 -66.7983 55.1927 174.2741 174.2797 -66.7922 55.1988 -177.0319 -57.9335 64.1805 171.4696 -6.2271 -3.0416 179.2617 -171.5655 6.5707 2.9761 -178.8878 -171.5692 6.5672 2.975 -178.8886 171.4745 -6.2222 -3.0393 179.264 -177.4668 0.078 2.8229 -179.6323 177.401 -0.9907 -2.8885 178.7198 177.4048 -0.9898 -2.8854 178.72 -177.4693 0.0754 2.821 -179.6343 0.1777 -177.3143 177.8696 0.3775 -0.0497 178.3084 -178.1829 0.1752 -0.0481 178.3071 -178.1811 0.1741 0.1769 -177.3151 177.8688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0631108365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 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0.000000 5.658887 3.361418 3.169878 3.001540 4.211945 3.679901 4.934609 2.098790 4.352236 5.688085 4.187470 4.476830 4.877328 3.475148 4.541899 4.742477 4.880041 3.736228 4.769130 4.304517 4.718929 3.159726 4.601964 1.089279 5.612591 6.582841 3.336532 5.609648 5.383099 4.045040 5.198337 4.925947 5.120097 3.048398 4.915387 1.782760 0.000000 7.374599 3.110860 3.509893 2.959844 4.600699 4.279407 5.777291 2.099443 3.890901 5.783473 4.390120 6.119706 6.526305 4.598530 5.746356 6.152197 6.316552 5.415151 6.417598 5.449057 5.927038 4.600487 6.032813 1.089340 5.169629 6.737849 3.351224 6.959566 6.737330 5.775286 6.899512 5.804810 6.071628 4.333091 6.239233 1.785409 1.783869 0.000000 8.542559 3.994147 8.970070 2.958986 9.667439 2.760465 10.362506 4.214562 2.087508 11.022499 8.912007 6.752997 8.877591 4.052217 9.725343 5.974361 8.769151 6.381256 9.473844 4.588855 9.209563 5.111939 9.884848 5.552168 1.091902 12.173688 7.515612 6.607537 8.538375 7.251413 9.778768 4.175917 9.341059 5.132400 10.474307 6.231032 5.917952 5.784449 0.000000 9.079397 3.148136 8.524824 2.879187 9.053805 3.507479 9.931697 4.255908 2.092169 10.254188 8.127187 7.361964 9.100129 4.746822 9.492342 6.509478 8.745998 7.083915 9.688948 5.145805 8.952554 5.861044 9.878126 5.333430 1.092388 11.483391 6.679926 7.050476 8.509255 7.974320 10.156889 4.607460 8.895737 5.925333 10.468414 6.141866 5.771599 5.220884 1.793296 0.000000 9.938114 4.502803 9.199054 3.516870 10.039956 3.999282 10.970308 4.460315 2.030794 11.266177 9.318891 8.151084 10.061503 5.387267 10.526829 7.480839 9.907495 7.619715 10.506326 6.098350 10.147481 6.271684 10.734141 5.731448 1.087859 12.385573 7.899715 8.164571 9.777882 8.390088 10.825362 5.743579 10.216928 6.061785 11.210289 6.287609 6.373246 5.751330 1.787310 1.787445 0.000000 9.937863 9.199971 4.502930 10.040271 3.516871 10.970696 3.999049 9.318671 11.266302 2.030798 4.460340 10.061561 8.150802 10.527154 5.386995 10.506415 7.619594 9.907705 7.480392 10.734353 6.271613 10.147844 6.097866 7.899344 12.385765 1.087859 5.731390 10.825373 8.390073 9.778083 8.164019 11.210506 6.061896 10.217382 5.742941 7.929520 7.485051 7.470841 12.931676 12.130615 13.064724 0.000000 8.541924 8.970434 3.994386 9.667286 2.958917 10.362433 2.760047 8.911392 11.022175 2.087505 4.214357 8.877230 6.752367 9.725214 4.051671 9.473443 6.380737 8.769006 5.973658 9.884553 5.111503 9.209549 4.588159 7.514761 12.173464 1.091901 5.552027 9.778255 7.250950 8.538297 6.606783 10.473976 5.132114 9.341186 4.175178 7.526568 6.910732 7.319129 12.586124 12.001578 12.931278 1.787313 0.000000 9.078904 8.525591 3.148384 9.053966 2.879208 9.931890 3.507104 8.126874 10.254119 2.092170 4.256027 9.099946 7.361441 9.492453 4.746346 9.688792 7.083529 8.745989 6.508825 9.878103 5.860719 8.952716 5.145131 6.679545 11.483377 1.092390 5.333573 10.156647 7.974014 8.509249 7.049735 10.468394 5.925167 8.896018 4.606658 6.537990 6.302841 6.395966 12.001785 11.372093 12.130397 1.787442 1.793297 0.000000 7.076983 3.539615 4.410073 5.129369 3.540058 6.063030 4.400922 5.392425 6.402589 4.358230 2.029913 6.369840 5.869866 5.881633 4.558551 6.004420 4.838163 6.543040 6.243867 5.749334 4.068630 6.313487 5.671371 4.630517 7.075059 5.785233 1.087478 6.216909 4.919371 7.121602 7.198030 5.765551 3.465262 6.738031 6.279667 5.510367 4.181327 4.066037 7.528169 6.539017 7.930460 6.287137 6.230710 6.141681 0.000000 7.375224 3.511140 3.110133 4.601452 2.959444 5.778292 4.279093 4.390311 5.783971 3.890622 2.099466 6.527191 6.120074 5.747412 4.598457 6.418463 5.415357 6.317578 6.152497 6.033748 4.600438 5.928168 5.449162 3.351084 6.738335 5.169403 1.089341 6.900274 5.775521 6.738334 6.959931 6.240087 4.332860 6.072791 5.804871 4.065658 3.134852 2.623522 7.319852 6.396372 7.471136 5.751200 5.784082 5.220748 1.785412 0.000000 5.660140 3.169848 3.362287 4.212429 3.002036 4.935582 3.680381 4.188002 5.688351 4.352533 2.098755 4.878783 4.477965 4.543173 3.475935 4.770017 3.736674 4.882003 4.743980 4.602730 3.159864 4.720836 4.305906 3.336698 6.582938 5.613032 1.089283 5.198817 4.045044 5.385308 5.611366 4.915630 3.047708 5.122195 4.927491 4.181254 2.620339 3.135117 6.911131 6.302611 7.485051 6.373604 5.918247 5.772326 1.782779 1.783864 0.000000 C16H20O6P2S3 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 0 0 0 0 0 0 0 446.3101219999998 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0.1782411 0.1024956 0.0744113 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= 767 767 767 767 767 MxSgAt= 47 MxSgA2= 47. 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= 754 RedAO= T EigKep= 1.10D-06 NBF= 754 NBsUse= 753 1.00D-06 EigRej= 6.58D-07 NBFU= 753 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= 768 768 768 768 768 MxSgAt= 47 MxSgA2= 47. 1 -2.05544615e-02 -3.09536605e-01 -9.55207895e-03 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 16 16 16 15 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000000742 -0.014414190 -0.000066081 0.011563561 0.002733069 0.008077970 -0.011891000 0.002868081 -0.008023711 -0.004981318 0.001775777 -0.000928203 0.005005006 0.001574786 0.000979936 -0.008924428 0.005065968 0.003023149 0.008924234 0.005039001 -0.003079706 -0.005872620 -0.001130943 -0.003236097 -0.001067465 0.002001569 -0.006689357 0.001258848 0.002023189 0.006803375 0.005972196 -0.001391025 0.003032214 -0.002390552 -0.000229478 0.000890989 0.002399687 -0.000254506 -0.000901838 0.004504069 -0.007405800 -0.001966325 -0.004501349 -0.007424342 0.001938526 0.002420926 -0.001211548 0.005052062 0.000709644 -0.000434872 0.005509967 -0.000735044 -0.000443211 -0.005485761 -0.002383862 -0.001195399 -0.005063524 -0.000732336 -0.000071149 0.005422105 0.003626940 0.000762646 0.004334456 -0.003615587 0.000784545 -0.004281215 0.000770911 -0.000033869 -0.005414055 0.010183281 0.001770072 -0.006973395 -0.006505936 0.002458548 0.010981252 0.006241168 0.002461884 -0.011152090 -0.010049197 0.002256197 0.007312837 0.000585429 -0.000393234 0.000742021 0.000014917 -0.000348759 0.000952225 -0.000032411 -0.000351416 -0.000937053 -0.000585550 -0.000398481 -0.000735812 -0.000671958 0.001133347 0.000160220 0.000574306 0.001732753 -0.000508310 -0.000564651 0.001710248 0.000526927 0.000664721 0.001138314 -0.000151843 -0.001369882 0.000108834 -0.001135822 -0.000440849 -0.001399257 0.000906512 -0.000271026 0.000931037 0.000849988 -0.000198009 -0.002325957 -0.000831885 0.001540087 0.000553984 -0.000044059 -0.000754731 0.001095628 -0.001268354 0.000797735 0.001075348 0.001233945 0.000209194 -0.002342421 0.000825758 -0.001535963 0.000549072 0.000088644 0.001434326 0.000068519 0.001143827 0.000318106 0.000963232 -0.000915145 0.000355690 -0.001435788 -0.000999265 0.014414190 0.003986995 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2950.96474986443 -2950.96475175791 -0.000001893472 -2950.96475174190 0.000000016006 -2950.96475178389 -0.000000041987 -2950.96475178511 -0.000000001221 -2950.96475178570 -0.000000000589 -2950.96475178540 0.000000000299 -2950.96475178559 -0.000000000193 -2950.96475178575 -0.000000000158 -2950.96475179 9 2.944016595650e+03 -1.413208915279e+04 4.657561765948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 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) PT494084.300S 2024-01-15T20:44:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.212771 -0.132615 -0.130783 -0.340047 -0.333391 -0.105204 -0.104498 -0.071505 -0.016760 -0.016795 -0.073033 1.036292 1.052614 -0.068985 -0.067289 -0.515906 -0.534429 -0.541991 -0.522071 -0.107896 -0.192890 -0.190171 -0.118472 -0.320694 -0.397122 -0.398888 -0.322665 0.143281 0.142826 0.142935 0.143315 0.147989 0.141052 0.140858 0.147054 0.166147 0.194881 0.193141 0.173940 0.188755 0.169778 0.169877 0.173994 0.189120 0.166253 0.193025 0.194203 -0.00000 -88.85810 -88.81676 -88.81676 -77.21470 -77.21469 -19.17658 -19.17657 -19.17108 -19.17108 -19.17088 -19.17088 -10.25708 -10.25708 -10.24167 -10.24167 -10.23629 -10.23628 -10.21897 -10.21896 -10.19783 -10.19783 -10.19756 -10.19756 -10.19477 -10.19477 -10.19459 -10.19459 -7.94392 -7.90485 -7.90484 -6.69501 -6.69500 -5.90794 -5.90454 -5.89725 -5.86926 -5.86925 -5.86155 -5.86155 -5.86126 -5.86125 -4.85742 -4.85741 -4.85689 -4.85688 -4.85526 -4.85526 -1.11649 -1.11648 -1.06530 -1.06528 -1.05631 -1.05629 -0.88917 -0.87823 -0.81210 -0.78321 -0.77479 -0.77334 -0.77114 -0.75315 -0.72502 -0.72145 -0.71185 -0.71045 -0.70387 -0.64339 -0.64156 -0.63712 -0.61951 -0.58876 -0.58593 -0.55716 -0.55639 -0.53787 -0.53565 -0.51277 -0.50254 -0.49816 -0.49604 -0.49125 -0.48425 -0.47791 -0.47758 -0.47293 -0.47218 -0.46786 -0.46722 -0.46044 -0.45974 -0.44957 -0.44736 -0.44573 -0.43772 -0.42166 -0.42011 -0.40491 -0.39401 -0.38965 -0.38281 -0.37423 -0.37218 -0.36860 -0.36240 -0.36150 -0.34768 -0.34204 -0.33936 -0.33686 -0.33669 -0.32828 -0.32646 -0.28288 -0.27672 -0.27074 -0.26605 -0.25939 -0.25874 -0.25493 -0.25460 -0.24364 -0.05003 -0.04173 -0.02843 -0.02839 -0.00888 -0.00204 0.00246 0.00528 0.00811 0.00861 0.01108 0.01739 0.02394 0.02421 0.02660 0.03029 0.03109 0.03351 0.03451 0.03970 0.04065 0.04151 0.05077 0.05085 0.05291 0.05610 0.05878 0.06183 0.06189 0.06664 0.06805 0.07194 0.07381 0.07747 0.08321 0.08475 0.08587 0.08593 0.08631 0.09053 0.09464 0.09573 0.09667 0.09823 0.10604 0.10768 0.10933 0.11351 0.11459 0.11844 0.12210 0.12354 0.12597 0.12731 0.12998 0.13354 0.13578 0.13810 0.13940 0.14316 0.14614 0.14754 0.15162 0.15576 0.15653 0.16021 0.16227 0.16396 0.16418 0.16718 0.17313 0.17328 0.17508 0.18018 0.18133 0.18596 0.18740 0.18749 0.19149 0.19278 0.19657 0.19752 0.19794 0.20028 0.20266 0.20467 0.21056 0.21108 0.21204 0.21516 0.21636 0.22010 0.22037 0.22628 0.22629 0.22965 0.23130 0.23368 0.23384 0.23621 0.23894 0.23937 0.24453 0.24472 0.24812 0.25432 0.25642 0.25944 0.26014 0.26579 0.26582 0.27036 0.27121 0.27345 0.27782 0.28116 0.28384 0.28715 0.29269 0.29274 0.29549 0.29847 0.30006 0.30097 0.30286 0.30787 0.31166 0.31206 0.31361 0.31449 0.31655 0.32080 0.32471 0.32547 0.33103 0.33356 0.33532 0.33728 0.34110 0.34196 0.34739 0.35248 0.35396 0.35737 0.35917 0.36285 0.36690 0.36780 0.37451 0.37681 0.37920 0.38281 0.39039 0.39358 0.39497 0.39950 0.40341 0.40586 0.40919 0.41361 0.41980 0.42561 0.42564 0.42937 0.43182 0.43983 0.44093 0.44773 0.44970 0.45590 0.46748 0.46912 0.46949 0.48042 0.49235 0.49715 0.50418 0.51054 0.51442 0.51493 0.52072 0.52862 0.52953 0.53658 0.54477 0.55330 0.56535 0.56847 0.56995 0.57991 0.58006 0.58503 0.58584 0.58795 0.59639 0.60440 0.61289 0.61388 0.61539 0.62274 0.62381 0.63198 0.63801 0.64052 0.64268 0.64533 0.65811 0.66046 0.66064 0.66630 0.66840 0.67075 0.67976 0.68215 0.68728 0.69092 0.69575 0.70225 0.70417 0.70682 0.71005 0.72365 0.72473 0.72482 0.72929 0.73866 0.74015 0.74719 0.74981 0.75506 0.76478 0.76479 0.77587 0.77744 0.78552 0.78867 0.79361 0.81081 0.81158 0.81584 0.82653 0.82941 0.83245 0.83814 0.84114 0.84952 0.85264 0.85350 0.85631 0.85983 0.86063 0.86250 0.86849 0.88278 0.88349 0.88449 0.89422 0.89478 0.90735 0.90971 0.92044 0.92369 0.92870 0.93060 0.93714 0.93879 0.95170 0.95310 0.96018 0.96932 0.97153 0.97703 0.98515 0.99087 0.99661 0.99990 1.00288 1.00663 1.02109 1.03061 1.03392 1.03476 1.04759 1.05733 1.06022 1.07248 1.07295 1.07931 1.08464 1.10251 1.10684 1.11196 1.11477 1.12681 1.12982 1.13724 1.13889 1.15380 1.15613 1.17381 1.17592 1.19297 1.19436 1.20376 1.20634 1.21598 1.22207 1.23485 1.24697 1.25859 1.26186 1.26440 1.27372 1.28367 1.29039 1.30263 1.30527 1.31276 1.32312 1.33455 1.33934 1.36767 1.37869 1.39031 1.39455 1.40526 1.41803 1.42778 1.42841 1.43677 1.44485 1.44764 1.45355 1.45620 1.49385 1.51003 1.51439 1.51937 1.52969 1.53331 1.53766 1.54126 1.54770 1.55734 1.56068 1.56201 1.56769 1.56836 1.57485 1.57549 1.57868 1.58918 1.60148 1.61883 1.62072 1.63070 1.63441 1.63704 1.63813 1.64768 1.65108 1.65729 1.66785 1.67839 1.68387 1.68627 1.69028 1.69131 1.69945 1.70422 1.71920 1.71981 1.72741 1.72908 1.73399 1.74418 1.75879 1.76043 1.76198 1.76824 1.77596 1.79012 1.81092 1.81653 1.81904 1.82532 1.84044 1.84365 1.86154 1.86717 1.86838 1.87196 1.88705 1.89870 1.89879 1.90521 1.91145 1.91414 1.91513 1.92448 1.92991 1.94193 1.94533 1.95228 1.96019 1.96448 1.97445 1.97784 1.98234 1.99828 2.00275 2.01367 2.02295 2.03079 2.04316 2.05228 2.05946 2.06494 2.08160 2.08205 2.09374 2.09762 2.10601 2.11771 2.13434 2.13616 2.15017 2.15347 2.16796 2.17146 2.18584 2.19954 2.20857 2.22578 2.23808 2.24117 2.25811 2.31733 2.31986 2.33676 2.35975 2.40292 2.40908 2.42419 2.42772 2.43192 2.43560 2.44801 2.47288 2.48322 2.48402 2.48930 2.48980 2.51633 2.52039 2.52307 2.53073 2.53977 2.55172 2.56597 2.57768 2.62140 2.62361 2.62440 2.62976 2.64581 2.65659 2.65779 2.66654 2.67930 2.68180 2.68634 2.69914 2.71528 2.72365 2.74263 2.75195 2.76804 2.77450 2.78494 2.78628 2.78860 2.79390 2.80035 2.80061 2.81318 2.81679 2.82502 2.82937 2.83060 2.83857 2.86410 2.86539 2.88478 2.88542 2.89833 2.90068 2.91791 2.93400 2.94593 2.94612 2.96472 2.97466 2.97977 2.99164 2.99793 3.00646 3.01296 3.01737 3.01763 3.02416 3.04764 3.05003 3.07530 3.08372 3.08847 3.08867 3.10427 3.10783 3.14647 3.14921 3.15568 3.16253 3.22420 3.23975 3.24259 3.25423 3.29461 3.29533 3.36024 3.38450 3.39748 3.39995 3.42295 3.42619 3.44367 3.46065 3.50540 3.51097 3.60091 3.61488 3.64492 3.65348 3.76671 3.77272 3.77281 3.79437 3.79625 3.80619 3.80763 3.81341 3.81668 3.82643 3.97247 3.98317 3.98359 3.98501 4.03634 4.03730 4.13301 4.14026 4.14365 4.15265 4.15519 4.16560 4.82134 4.82435 5.01239 5.01279 5.03866 5.04426 5.07502 5.07757 5.08883 5.09090 5.11536 5.12614 5.16557 5.16607 5.43142 5.43797 5.50032 5.50173 5.63492 5.63745 7.24975 7.25992 7.99439 7.99774 8.00225 13.94737 13.95043 13.99856 14.00144 14.01430 14.01937 17.38331 17.38468 17.41767 17.43452 17.45896 17.50634 17.51332 17.53729 17.55519 23.56985 23.59203 23.89360 23.89436 23.90922 23.92098 23.93402 23.94101 23.95390 23.95656 24.03411 24.04359 24.08694 24.09204 24.17158 24.17523 49.87621 49.88016 49.88139 49.88904 49.92536 49.92884 163.36683 163.37994 189.17372 189.19345 189.20304 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 41 42 43 44 45 46 47 S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.185285 -0.073446 -0.073407 -0.328537 -0.328071 -0.127798 -0.127794 -0.087212 -0.026735 -0.026727 -0.087224 1.090591 1.090735 -0.015158 -0.015310 -0.634699 -0.603259 -0.603296 -0.634887 -0.029134 -0.176452 -0.176439 -0.029149 -0.367771 -0.406880 -0.406943 -0.367948 0.146150 0.143297 0.143299 0.146151 0.144078 0.149177 0.149154 0.144071 0.170687 0.195057 0.201583 0.180440 0.190432 0.172948 0.172951 0.180450 0.190437 0.170689 0.201580 0.195035 -0.00000 -2.96477350e-04 -1.28920628e-01 2.54825524e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 -0.3277 0.0001 0.3277 -173.5891 -206.2838 -191.8159 -0.0053 9.1216 -0.0045 16.9738 -15.7208 -1.2530 -0.0053 9.1216 -0.0045 -0.0293 -108.6364 0.0021 0.0235 -93.3732 -0.0309 -0.0114 9.7018 0.0053 -2.2808 -9561.8500 -6631.4237 -1451.9600 -0.2493 342.2275 -0.1436 -0.0650 -55.2240 -0.0364 -2756.8953 -2178.4286 -1282.9217 0.0370 54.1430 0.0380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-CIBELES2-330 APULGAR Optimization Temephos CONF406 gas EM64L-G16RevC.01 135 C1[X(C16H20O6P2S3)] 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 0 0 0 0 0 0 0 446.3101219999998 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Optimization Temephos CONF406 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 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/gas/CONF406/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 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.8071 1.8071 1.9406 1.9406 1.6395 1.598 1.5967 1.6395 1.5968 1.598 1.3943 1.3943 1.4507 1.4447 1.4447 1.4507 1.3966 1.3978 1.3978 1.3966 1.3891 1.3921 1.3922 1.3891 1.3932 1.0831 1.3904 1.083 1.3904 1.083 1.3932 1.0831 1.0822 1.0824 1.0824 1.0822 1.0875 1.0893 1.0893 1.0919 1.0924 1.0879 1.0879 1.0919 1.0924 1.0875 1.0893 1.0893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A73 A74 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 95.5374 114.8619 117.4486 118.368 103.8218 99.3553 100.2154 114.8623 118.3675 117.4491 99.3548 103.8214 100.2159 119.4846 119.49 123.5052 120.644 120.6426 123.508 120.2792 119.7297 119.764 119.7299 120.2794 119.7639 119.3043 119.26 121.4351 119.2602 119.3041 121.435 120.2367 119.7579 119.9653 120.2868 119.7583 119.9287 120.2866 119.7585 119.9287 120.2368 119.7581 119.965 119.0819 119.4002 121.471 119.0664 119.364 121.5495 119.0663 119.3641 121.5494 119.082 119.4005 121.4705 105.3186 110.6396 110.689 109.9694 110.2082 109.9312 109.9873 110.3342 105.7582 110.3694 110.1608 110.1366 105.7584 109.9871 110.3341 110.1612 110.1362 110.3696 105.3188 110.6911 110.6369 110.2082 109.9707 109.9303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 35 -98.2894 76.2237 76.2172 -98.2985 -60.8948 68.6877 171.7277 9.8742 -118.1278 139.4898 -57.0905 67.8841 173.8885 -60.879 171.7444 68.7041 -57.1148 67.8594 173.8635 9.8521 -118.1504 139.4677 98.7881 -81.4951 -81.4855 98.7985 -177.1013 64.1114 -58.0042 -66.7983 55.1927 174.2741 174.2797 -66.7922 55.1988 -177.0319 -57.9335 64.1805 171.4696 -6.2271 -3.0416 179.2617 -171.5655 6.5707 2.9761 -178.8878 -171.5692 6.5672 2.975 -178.8886 171.4745 -6.2222 -3.0393 179.264 -177.4668 0.078 2.8229 -179.6323 177.401 -0.9907 -2.8885 178.7198 177.4048 -0.9898 -2.8854 178.72 -177.4693 0.0754 2.821 -179.6343 0.1777 -177.3143 177.8696 0.3775 -0.0497 178.3084 -178.1829 0.1752 -0.0481 178.3071 -178.1811 0.1741 0.1769 -177.3151 177.8688 0.3768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00182 0.00215 0.00236 0.00237 0.00291 0.00478 0.00488 0.00594 0.00645 0.00839 0.00934 0.01485 0.01714 0.01742 0.01823 0.01836 0.02069 0.02177 0.02212 0.02252 0.02322 0.02388 0.02488 0.02499 0.02718 0.02739 0.02853 0.02859 0.05701 0.06704 0.08343 0.08351 0.08471 0.08508 0.08508 0.08551 0.08583 0.08584 0.10633 0.10853 0.10911 0.11149 0.11165 0.11182 0.11466 0.11565 0.11616 0.11752 0.12303 0.12360 0.12452 0.12523 0.12737 0.13284 0.13594 0.14049 0.14132 0.14697 0.14845 0.15049 0.15399 0.15499 0.16393 0.16716 0.17393 0.17397 0.17745 0.17982 0.18439 0.18489 0.18619 0.18666 0.18726 0.18822 0.18906 0.19189 0.19477 0.19751 0.19893 0.20595 0.21236 0.22447 0.22504 0.23039 0.23809 0.24036 0.27509 0.28309 0.29127 0.29277 0.29525 0.30326 0.31919 0.32008 0.33170 0.33316 0.33456 0.33464 0.34166 0.34169 0.34304 0.34326 0.34506 0.34516 0.34583 0.35494 0.35658 0.35737 0.35762 0.35909 0.35963 0.35968 0.36100 0.36127 0.36132 0.36198 0.36785 0.37990 0.38414 0.39162 0.39593 0.41483 0.41594 0.42650 0.44051 0.44351 0.44493 0.46219 0.46776 0.46804 0.49543 0.50986 0.51137 1.58529 Angle between quadratic step and forces= 76.12 degrees. 1 2 0.00057509 0.00000017 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A75 A76 A77 A78 A79 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 3.41485 3.41485 3.66724 3.66723 3.09822 3.01984 3.01741 3.09818 3.01742 3.01984 2.63478 2.63476 2.74135 2.73003 2.73003 2.74133 2.63924 2.64152 2.64153 2.63923 2.62496 2.63077 2.63078 2.62495 2.63280 2.04675 2.62745 2.04654 2.62746 2.04654 2.63282 2.04675 2.04507 2.04551 2.04551 2.04508 2.05503 2.05844 2.05855 2.06340 2.06431 2.05576 2.05576 2.06339 2.06432 2.05504 2.05856 2.05845 1.66744 2.00472 2.04986 2.06591 1.81203 1.73408 1.74909 2.00472 2.06590 2.04987 1.73407 1.81203 1.74910 2.08540 2.08549 2.15557 2.10564 2.10561 2.15562 2.09927 2.08968 2.09028 2.08968 2.09927 2.09027 2.08225 2.08148 2.11944 2.08148 2.08225 2.11944 2.09853 2.09017 2.09379 2.09940 2.09018 2.09315 2.09940 2.09018 2.09315 2.09853 2.09017 2.09378 2.07837 2.08393 2.12007 2.07810 2.08329 2.12144 2.07810 2.08330 2.12144 2.07837 2.08393 2.12006 1.83816 1.93103 1.93189 1.91933 1.92350 1.91866 1.91964 1.92569 1.84583 1.92631 1.92267 1.92225 1.84583 1.91964 1.92569 1.92268 1.92224 1.92631 1.83816 1.93192 1.93098 1.92350 1.91935 1.91865 -1.71547 1.33035 1.33024 -1.71563 -1.06281 1.19883 2.99721 0.17234 -2.06172 2.43456 -0.99642 1.18480 3.03493 -1.06254 2.99751 1.19911 -0.99684 1.18437 3.03449 0.17195 -2.06211 2.43417 1.72418 -1.42236 -1.42219 1.72436 -3.09100 1.11896 -1.01236 -1.16585 0.96329 3.04166 3.04176 -1.16574 0.96340 -3.08979 -1.01113 1.12016 2.99271 -0.10868 -0.05309 3.12871 -2.99438 0.11468 0.05194 -3.12218 -2.99445 0.11462 0.05192 -3.12220 2.99279 -0.10860 -0.05305 3.12875 -3.09738 0.00136 0.04927 -3.13518 3.09623 -0.01729 -0.05041 3.11925 3.09630 -0.01728 -0.05036 3.11925 -3.09742 0.00132 0.04924 -3.13521 0.00310 -3.09472 3.10441 0.00659 -0.00087 3.11207 -3.10988 0.00306 -0.00084 3.11205 -3.10985 0.00304 0.00309 -3.09473 3.10440 0.00658 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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Displacement| 0.000010 0.000003 0.002214 0.000575 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.334675e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 754 A 754 1202 781 121 121 3579.6089720439 47 47 47 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 -0.0629326376 0.000000 6.921630 0.000000 6.921633 5.776950 0.000000 6.829136 1.940618 6.011616 0.000000 6.829329 6.012040 1.940614 6.776613 0.000000 5.959819 3.021479 6.832186 1.639508 7.546546 0.000000 5.959830 6.832353 3.021463 7.546296 1.639486 8.009959 0.000000 6.818087 3.029632 5.027011 1.598028 6.181193 2.548240 7.015840 0.000000 8.255948 3.043051 7.249326 1.596745 8.154351 2.467527 9.042129 2.451194 0.000000 8.256099 7.250064 3.043043 8.154564 1.596750 9.042533 2.467503 7.562166 9.452203 0.000000 6.818684 5.027812 3.029640 6.181672 1.598033 7.016604 2.548219 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5.997241 1.082207 5.811685 10.369370 4.680489 5.385661 6.902085 4.957671 4.717033 2.499233 7.965689 4.274635 6.184149 0.000000 7.074481 4.410142 3.537899 3.540059 5.127826 4.400444 6.060821 2.029913 4.358613 6.401397 5.391487 5.867718 6.367098 4.557351 5.879070 6.241947 6.540289 4.836214 6.001738 5.669885 6.310812 4.067201 5.746751 1.087476 5.785570 7.073854 4.630200 7.196042 7.118908 4.917369 6.214345 6.278396 6.735496 3.464279 5.763191 0.000000 5.658887 3.361418 3.169878 3.001540 4.211945 3.679901 4.934609 2.098790 4.352236 5.688085 4.187470 4.476830 4.877328 3.475148 4.541899 4.742477 4.880041 3.736228 4.769130 4.304517 4.718929 3.159726 4.601964 1.089279 5.612591 6.582841 3.336532 5.609648 5.383099 4.045040 5.198337 4.925947 5.120097 3.048398 4.915387 1.782760 0.000000 7.374599 3.110860 3.509893 2.959844 4.600699 4.279407 5.777291 2.099443 3.890901 5.783473 4.390120 6.119706 6.526305 4.598530 5.746356 6.152197 6.316552 5.415151 6.417598 5.449057 5.927038 4.600487 6.032813 1.089340 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1.787313 0.000000 9.078904 8.525591 3.148384 9.053966 2.879208 9.931890 3.507104 8.126874 10.254119 2.092170 4.256027 9.099946 7.361441 9.492453 4.746346 9.688792 7.083529 8.745989 6.508825 9.878103 5.860719 8.952716 5.145131 6.679545 11.483377 1.092390 5.333573 10.156647 7.974014 8.509249 7.049735 10.468394 5.925167 8.896018 4.606658 6.537990 6.302841 6.395966 12.001785 11.372093 12.130397 1.787442 1.793297 0.000000 7.076983 3.539615 4.410073 5.129369 3.540058 6.063030 4.400922 5.392425 6.402589 4.358230 2.029913 6.369840 5.869866 5.881633 4.558551 6.004420 4.838163 6.543040 6.243867 5.749334 4.068630 6.313487 5.671371 4.630517 7.075059 5.785233 1.087478 6.216909 4.919371 7.121602 7.198030 5.765551 3.465262 6.738031 6.279667 5.510367 4.181327 4.066037 7.528169 6.539017 7.930460 6.287137 6.230710 6.141681 0.000000 7.375224 3.511140 3.110133 4.601452 2.959444 5.778292 4.279093 4.390311 5.783971 3.890622 2.099466 6.527191 6.120074 5.747412 4.598457 6.418463 5.415357 6.317578 6.152497 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0002,4.438,.0001;2.4561,-1.8521,1.5204;-2.4559,-1.852,-1.5203;3.3851,-1.4914,-.1448;-3.3853,-1.4913,.1447;3.9953,.0244,-.2793;-3.9952,.0246,.2792;2.5687,-1.6962,-1.5031;4.7018,-2.3316,-.4763;-4.7023,-2.3313,.4757;-2.5693,-1.6965,1.5032;1.3325,3.2235,-.1237;-1.3321,3.2235,.1238;3.1317,1.1181,-.2362;-3.1314,1.1182,.2362;2.0784,2.8789,1.0057;-1.5406,2.5434,1.3271;1.5411,2.5436,-1.3271;-2.0781,2.8791,-1.0055;2.9823,1.82,.9532;-2.4418,1.4864,1.3881;2.4422,1.4865,-1.3881;-2.9821,1.8202,-.9531;1.1378,-1.9302,-1.5499;5.8235,-2.3324,.4341;-5.8239,-2.3312,-.4348;-1.1385,-1.9313,1.5504;1.9252,3.4138,1.9349;-.9749,2.8226,2.2074;.9755,2.823,-2.2073;-1.925,3.4141,-1.9347;3.539,1.5085,1.8274;-2.5992,.9283,2.3022;2.5997,.9286,-2.3022;-3.5389,1.5089,-1.8273;.9051,-2.078,-2.6018;.5949,-1.0673,-1.1664;.8743,-2.819,-.9777;6.2755,-1.3391,.4704;5.5025,-2.6408,1.4317;6.5319,-3.052,.0295;-6.5326,-3.0508,-.0305;-6.2754,-1.3377,-.4707;-5.503,-2.6393,-1.4325;-.9064,-2.0804,2.6023;-.8752,-2.8196,.9774;-.595,-1.0682,1.1682; 0.1782411 0.1024956 0.0744113 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= 754 RedAO= T EigKep= 1.10D-06 NBF= 754 NBsUse= 753 1.00D-06 EigRej= 6.58D-07 NBFU= 753 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= 768 768 768 768 768 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.96475178525 -2950.96475179 1 2.944016595127e+03 -1.413208915520e+04 4.657561768881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 740000000 NMat= 141 IRICut= 352 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.55% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.65D-14 1.00D-09 XBig12= 3.46D+02 5.75D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.65D-14 1.00D-09 XBig12= 1.05D+02 1.87D+00. 141 vectors produced by pass 2 Test12= 7.65D-14 1.00D-09 XBig12= 1.25D+00 9.30D-02. 141 vectors produced by pass 3 Test12= 7.65D-14 1.00D-09 XBig12= 5.90D-03 6.93D-03. 141 vectors produced by pass 4 Test12= 7.65D-14 1.00D-09 XBig12= 2.38D-05 3.63D-04. 131 vectors produced by pass 5 Test12= 7.65D-14 1.00D-09 XBig12= 5.22D-08 2.34D-05. 53 vectors produced by pass 6 Test12= 7.65D-14 1.00D-09 XBig12= 8.15D-11 7.18D-07. 3 vectors produced by pass 7 Test12= 7.65D-14 1.00D-09 XBig12= 1.34D-13 4.28D-08. 1 vectors produced by pass 8 Test12= 7.65D-14 1.00D-09 XBig12= 2.09D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 893 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.39 Bohr**3. 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5.43797 5.50032 5.50173 5.63492 5.63745 7.24975 7.25992 7.99439 7.99774 8.00225 13.94737 13.95043 13.99856 14.00144 14.01430 14.01937 17.38331 17.38468 17.41767 17.43452 17.45896 17.50634 17.51332 17.53729 17.55519 23.56985 23.59203 23.89360 23.89436 23.90922 23.92098 23.93402 23.94101 23.95390 23.95656 24.03411 24.04359 24.08694 24.09204 24.17158 24.17523 49.87621 49.88016 49.88139 49.88904 49.92536 49.92884 163.36683 163.37994 189.17372 189.19345 189.20304 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 41 42 43 44 45 46 47 S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.185284 -0.073447 -0.073407 -0.328537 -0.328071 -0.127798 -0.127794 -0.087212 -0.026735 -0.026727 -0.087225 1.090591 1.090736 -0.015158 -0.015310 -0.634699 -0.603259 -0.603296 -0.634887 -0.029134 -0.176452 -0.176440 -0.029149 -0.367771 -0.406880 -0.406943 -0.367948 0.146150 0.143297 0.143299 0.146151 0.144078 0.149177 0.149154 0.144071 0.170687 0.195057 0.201583 0.180440 0.190432 0.172948 0.172951 0.180450 0.190437 0.170689 0.201580 0.195035 -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 20 21 22 23 24 25 26 27 S S S P P O O O O O O C C C C C C C C C C C C C C C C 0.185284 -0.073447 -0.073407 -0.328537 -0.328071 -0.127798 -0.127794 -0.087212 -0.026735 -0.026727 -0.087225 1.090591 1.090736 -0.015158 -0.015310 -0.488548 -0.459963 -0.459996 -0.488736 0.114945 -0.027276 -0.027285 0.114922 0.199556 0.136940 0.136896 0.199356 0.00000 -2.96006261e-04 -1.28919854e-01 2.39076908e-05 3.36446770e+02 -4.91437657e-03 3.04218089e+02 1.01631698e+01 -6.88210436e-03 2.66514709e+02 -1.5190 -0.0023 -0.0020 -0.0015 1.2221 5.4813 15.7684 24.5151 35.6844 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7682 24.5074 35.6840 39.1108 40.6699 50.0155 54.8564 57.5957 60.1868 69.8479 69.9479 77.7887 98.7184 110.6124 119.5088 129.5971 136.7216 153.2555 154.9410 170.9421 172.6186 188.1972 195.2767 200.0492 218.6052 265.6692 275.4620 282.0012 288.2461 315.6394 342.7595 366.5181 378.7690 388.1288 391.6874 409.1896 425.6975 426.5358 426.7774 447.4366 457.9322 471.1818 472.4098 518.9315 551.6177 579.7945 582.3656 644.8683 647.9362 650.0869 652.0340 719.0670 734.8337 771.2643 777.5649 807.5035 809.4837 826.7218 827.7365 830.0924 835.9839 850.3755 860.7884 890.3583 896.6262 958.9898 964.4444 978.5564 983.0600 1030.7413 1034.5614 1038.1291 1042.8508 1076.5563 1078.6107 1085.8459 1104.5533 1124.0102 1125.6817 1163.5443 1171.2977 1174.2256 1174.2665 1182.4511 1182.4806 1186.3094 1189.8909 1196.5162 1196.6617 1225.8239 1229.1640 1306.3050 1309.2493 1316.9355 1318.5981 1425.2600 1425.8367 1466.2706 1467.9423 1473.7339 1473.8939 1486.0535 1487.7279 1490.5387 1492.1578 1492.1639 1500.3424 1500.3715 1503.8083 1511.0380 1517.5392 1611.3996 1611.7903 1624.5534 1626.7588 3034.5985 3034.6689 3057.7085 3059.9213 3111.2945 3111.3041 3145.1105 3147.5537 3147.5680 3147.6212 3159.5476 3160.6380 3184.4300 3184.7012 3185.7632 3186.2170 3204.3016 3204.3692 3206.0776 3206.3222 4.6132 5.1941 5.0385 6.9463 5.5450 5.5580 7.2797 5.1235 3.8132 3.0805 3.3318 2.8579 3.3534 1.2407 1.5965 1.1841 1.9466 3.4071 1.2897 3.9895 4.1105 5.9089 4.9905 4.4277 7.8909 6.6416 8.1474 6.9833 7.2023 8.4350 7.6591 8.0502 5.3646 7.9970 6.0824 7.3141 4.3279 4.5203 3.0346 7.9397 8.6427 7.4442 7.2329 3.6495 4.0675 6.9628 4.9901 7.5263 7.7335 8.2225 8.7744 3.9258 4.3815 7.5784 7.1590 6.8294 6.2606 2.5207 2.9640 1.9667 1.6990 2.0162 1.9681 7.0770 6.9916 1.3298 1.3289 1.3626 1.3566 3.8601 3.2691 9.1072 10.2223 9.4436 8.8163 3.0582 3.2858 1.3320 1.3355 1.2420 1.2374 1.2576 1.2575 1.3172 1.3234 1.3146 1.2949 1.3407 1.3400 3.0653 3.2104 7.1688 5.8154 1.3529 1.4126 2.8809 2.8967 1.1280 1.1293 1.1328 1.1328 1.0508 1.0449 1.0491 1.0441 1.0439 1.0481 1.0469 1.0548 2.2727 2.2807 7.1876 7.0950 5.7993 5.7724 1.0303 1.0304 1.0284 1.0280 1.1081 1.1081 1.1087 1.1049 1.1050 1.1086 1.1075 1.1075 1.0894 1.0894 1.0892 1.0893 1.0946 1.0947 1.0949 1.0951 0.0007 0.0018 0.0038 0.0063 0.0054 0.0082 0.0129 0.0100 0.0081 0.0089 0.0096 0.0102 0.0193 0.0089 0.0134 0.0117 0.0214 0.0471 0.0182 0.0687 0.0722 0.1233 0.1121 0.1044 0.2222 0.2762 0.3642 0.3272 0.3526 0.4951 0.5302 0.6372 0.4535 0.7098 0.5498 0.7215 0.4621 0.4845 0.3257 0.9365 1.0678 0.9738 0.9510 0.5790 0.7292 1.3791 0.9971 1.8440 1.9129 2.0474 2.1979 1.1960 1.3940 2.6560 2.5502 2.6238 2.4170 1.0151 1.1965 0.7984 0.6996 0.8590 0.8592 3.3054 3.3117 0.7206 0.7283 0.7687 0.7725 2.4163 2.0615 5.7828 6.5500 6.4485 6.0432 2.1245 2.3619 0.9915 0.9971 0.9907 1.0002 1.0216 1.0216 1.0851 1.0902 1.0901 1.0802 1.1309 1.1305 2.7138 2.8578 7.2075 5.8732 1.3824 1.4471 3.4480 3.4697 1.4289 1.4337 1.4496 1.4499 1.3672 1.3626 1.3732 1.3696 1.3695 1.3900 1.3885 1.4054 3.0573 3.0946 10.9962 10.8597 9.0176 9.0002 5.5903 5.5907 5.6652 5.6711 6.3199 6.3199 6.4615 6.4496 6.4499 6.4713 6.5138 6.5185 6.5088 6.5100 6.5133 6.5157 6.6215 6.6226 6.6307 6.6329 0.1723 0.0904 0.6805 0.1669 0.2175 0.0478 0.5647 1.9954 0.3983 11.0870 0.9305 1.9252 2.9021 0.3474 1.5324 0.0016 1.7482 0.6298 0.7331 0.0115 5.2489 1.4117 10.6354 0.1215 4.5102 0.5509 1.9413 0.0397 3.5127 2.5391 40.5127 2.2350 0.5490 0.1743 6.5072 11.6048 6.0033 2.8194 1.0244 3.4583 15.6441 4.7115 22.6472 13.0941 31.6531 7.5545 49.0459 9.1901 8.8450 17.7042 32.8771 4.8619 4.3138 13.6043 163.8305 1.9090 130.3131 28.6934 211.1667 10.1240 111.3402 209.5059 0.0231 9.6131 481.2001 1.2068 3.1279 0.6520 0.1923 16.1381 12.9287 1146.7856 0.0037 102.1052 78.9040 3.9505 1.0466 0.2068 10.0856 0.5792 0.0028 0.3704 0.8026 1.1830 17.8750 69.9409 64.2054 36.3821 7.2430 68.5983 270.9466 0.9050 0.6832 0.3696 5.2494 9.1747 0.3276 0.1791 9.0863 0.5763 2.0677 15.2489 1.2187 19.4506 5.2607 14.3216 27.7963 7.1328 3.3312 66.5599 108.1085 0.0944 3.8307 3.5807 61.8382 80.1554 1.4441 47.0142 1.4822 9.8261 15.1495 0.6660 15.9898 17.4502 14.1072 14.5264 0.5717 1.1460 0.6214 2.7758 2.8226 0.0091 1.4490 3.3260 0.4093 -0.00 0.01 0.00 -0.01 -0.08 -0.03 0.01 -0.08 0.03 -0.02 -0.00 -0.02 0.02 -0.00 0.02 -0.00 -0.00 0.06 0.00 -0.00 -0.06 -0.03 0.08 -0.03 -0.03 0.00 -0.07 0.03 0.00 0.07 0.03 0.08 0.03 0.00 0.01 0.04 -0.00 0.01 -0.04 -0.00 0.00 0.06 -0.00 0.00 -0.06 -0.10 -0.07 0.08 -0.10 0.08 -0.01 0.10 0.08 0.01 0.10 -0.07 -0.08 -0.10 -0.08 0.09 -0.10 0.08 -0.02 0.10 0.08 0.02 0.10 -0.08 -0.09 -0.04 0.14 -0.03 -0.02 -0.06 -0.08 0.02 -0.06 0.08 0.04 0.14 0.03 -0.17 -0.13 0.10 -0.18 0.14 0.02 0.18 0.14 -0.02 0.17 -0.13 -0.10 -0.18 -0.14 0.12 -0.18 0.14 0.00 0.18 0.14 -0.00 0.18 -0.14 -0.12 -0.04 0.18 -0.04 -0.00 0.15 -0.01 -0.07 0.13 -0.06 -0.01 -0.07 -0.03 -0.02 -0.12 -0.10 -0.03 -0.05 -0.12 0.03 -0.05 0.12 0.01 -0.07 0.03 0.02 -0.12 0.10 0.04 0.18 0.04 0.07 0.13 0.06 0.00 0.15 0.01 0.02 0.00 -0.02 0.01 0.09 0.04 0.01 -0.09 0.04 -0.03 0.05 0.01 -0.03 -0.05 0.01 0.04 0.03 -0.01 0.04 -0.03 -0.01 -0.08 0.09 0.04 -0.08 -0.01 -0.04 -0.08 0.01 -0.04 -0.08 -0.09 0.04 0.05 0.04 -0.02 0.05 -0.04 -0.02 0.06 0.05 -0.01 0.06 -0.05 -0.01 0.03 0.03 -0.01 0.09 -0.07 -0.03 0.09 0.07 -0.03 0.03 -0.03 -0.01 0.03 0.03 -0.01 0.09 -0.07 -0.02 0.09 0.07 -0.02 0.04 -0.03 -0.01 -0.10 0.21 0.09 -0.05 -0.07 -0.08 -0.05 0.07 -0.08 -0.11 -0.21 0.09 0.01 0.01 -0.00 0.10 -0.08 -0.03 0.11 0.08 -0.03 0.01 -0.01 -0.00 0.01 0.01 0.00 0.11 -0.08 -0.03 0.11 0.09 -0.03 0.01 -0.01 0.00 -0.16 0.23 0.10 -0.02 0.25 0.11 -0.15 0.22 0.09 0.00 -0.10 -0.08 -0.03 -0.07 -0.07 -0.10 -0.11 -0.11 -0.10 0.11 -0.11 0.00 0.10 -0.08 -0.03 0.07 -0.07 -0.16 -0.23 0.10 -0.15 -0.22 0.09 -0.02 -0.25 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oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/gas/CONF406/opt-b3 #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 Temephos CONF406 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 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 754 A 754 1202 781 121 121 3579.6089720439 47 47 47 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 -0.0629326376 0.000000 6.921630 0.000000 6.921633 5.776950 0.000000 6.829136 1.940618 6.011616 0.000000 6.829329 6.012040 1.940614 6.776613 0.000000 5.959819 3.021479 6.832186 1.639508 7.546546 0.000000 5.959830 6.832353 3.021463 7.546296 1.639486 8.009959 0.000000 6.818087 3.029632 5.027011 1.598028 6.181193 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6.279667 5.510367 4.181327 4.066037 7.528169 6.539017 7.930460 6.287137 6.230710 6.141681 0.000000 7.375224 3.511140 3.110133 4.601452 2.959444 5.778292 4.279093 4.390311 5.783971 3.890622 2.099466 6.527191 6.120074 5.747412 4.598457 6.418463 5.415357 6.317578 6.152497 6.033748 4.600438 5.928168 5.449162 3.351084 6.738335 5.169403 1.089341 6.900274 5.775521 6.738334 6.959931 6.240087 4.332860 6.072791 5.804871 4.065658 3.134852 2.623522 7.319852 6.396372 7.471136 5.751200 5.784082 5.220748 1.785412 0.000000 5.660140 3.169848 3.362287 4.212429 3.002036 4.935582 3.680381 4.188002 5.688351 4.352533 2.098755 4.878783 4.477965 4.543173 3.475935 4.770017 3.736674 4.882003 4.743980 4.602730 3.159864 4.720836 4.305906 3.336698 6.582938 5.613032 1.089283 5.198817 4.045044 5.385308 5.611366 4.915630 3.047708 5.122195 4.927491 4.181254 2.620339 3.135117 6.911131 6.302611 7.485051 6.373604 5.918247 5.772326 1.782779 1.783864 0.000000 C16H20O6P2S3 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 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0002,4.438,.0001;2.4561,-1.8521,1.5204;-2.4559,-1.852,-1.5203;3.3851,-1.4914,-.1448;-3.3853,-1.4913,.1447;3.9953,.0244,-.2793;-3.9952,.0246,.2792;2.5687,-1.6962,-1.5031;4.7018,-2.3316,-.4763;-4.7023,-2.3313,.4757;-2.5693,-1.6965,1.5032;1.3325,3.2235,-.1237;-1.3321,3.2235,.1238;3.1317,1.1181,-.2362;-3.1314,1.1182,.2362;2.0784,2.8789,1.0057;-1.5406,2.5434,1.3271;1.5411,2.5436,-1.3271;-2.0781,2.8791,-1.0055;2.9823,1.82,.9532;-2.4418,1.4864,1.3881;2.4422,1.4865,-1.3881;-2.9821,1.8202,-.9531;1.1378,-1.9302,-1.5499;5.8235,-2.3324,.4341;-5.8239,-2.3312,-.4348;-1.1385,-1.9313,1.5504;1.9252,3.4138,1.9349;-.9749,2.8226,2.2074;.9755,2.823,-2.2073;-1.925,3.4141,-1.9347;3.539,1.5085,1.8274;-2.5992,.9283,2.3022;2.5997,.9286,-2.3022;-3.5389,1.5089,-1.8273;.9051,-2.078,-2.6018;.5949,-1.0673,-1.1664;.8743,-2.819,-.9777;6.2755,-1.3391,.4704;5.5025,-2.6408,1.4317;6.5319,-3.052,.0295;-6.5326,-3.0508,-.0305;-6.2754,-1.3377,-.4707;-5.503,-2.6393,-1.4325;-.9064,-2.0804,2.6023;-.8752,-2.8196,.9774;-.595,-1.0682,1.1682; 0.1782411 0.1024956 0.0744113 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= 754 RedAO= T EigKep= 1.10D-06 NBF= 754 NBsUse= 753 1.00D-06 EigRej= 6.58D-07 NBFU= 753 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= 768 768 768 768 768 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.96475178557 -2950.96475178530 0.000000000270 -2950.96475178526 0.000000000044 -2950.96475179 3 2.944016595433e+03 -1.413208915503e+04 4.657561768407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 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. PT2719.800S 2024-01-15T23:09:28.000 -88.85810 -88.81676 -88.81676 -77.21470 -77.21469 -19.17658 -19.17657 -19.17108 -19.17108 -19.17088 -19.17088 -10.25708 -10.25708 -10.24167 -10.24167 -10.23629 -10.23628 -10.21897 -10.21896 -10.19783 -10.19783 -10.19756 -10.19756 -10.19477 -10.19477 -10.19459 -10.19459 -7.94392 -7.90485 -7.90484 -6.69501 -6.69500 -5.90794 -5.90454 -5.89725 -5.86926 -5.86925 -5.86155 -5.86155 -5.86126 -5.86125 -4.85742 -4.85741 -4.85689 -4.85688 -4.85526 -4.85526 -1.11649 -1.11648 -1.06530 -1.06528 -1.05631 -1.05629 -0.88917 -0.87823 -0.81210 -0.78321 -0.77479 -0.77334 -0.77114 -0.75315 -0.72502 -0.72145 -0.71185 -0.71045 -0.70387 -0.64339 -0.64156 -0.63712 -0.61951 -0.58876 -0.58593 -0.55716 -0.55639 -0.53787 -0.53565 -0.51277 -0.50254 -0.49816 -0.49604 -0.49125 -0.48425 -0.47791 -0.47758 -0.47293 -0.47218 -0.46786 -0.46722 -0.46044 -0.45974 -0.44957 -0.44736 -0.44573 -0.43772 -0.42166 -0.42011 -0.40491 -0.39401 -0.38965 -0.38281 -0.37423 -0.37218 -0.36860 -0.36240 -0.36150 -0.34768 -0.34204 -0.33936 -0.33686 -0.33669 -0.32828 -0.32646 -0.28288 -0.27672 -0.27074 -0.26605 -0.25939 -0.25874 -0.25493 -0.25460 -0.24364 -0.05003 -0.04173 -0.02843 -0.02839 -0.00888 -0.00204 0.00246 0.00528 0.00811 0.00861 0.01108 0.01739 0.02394 0.02421 0.02660 0.03029 0.03109 0.03351 0.03451 0.03970 0.04065 0.04151 0.05077 0.05085 0.05291 0.05610 0.05878 0.06183 0.06189 0.06664 0.06805 0.07194 0.07381 0.07747 0.08321 0.08475 0.08587 0.08593 0.08631 0.09053 0.09464 0.09573 0.09667 0.09823 0.10604 0.10768 0.10933 0.11351 0.11459 0.11844 0.12210 0.12354 0.12597 0.12731 0.12998 0.13354 0.13578 0.13810 0.13940 0.14316 0.14614 0.14754 0.15162 0.15576 0.15653 0.16021 0.16227 0.16396 0.16418 0.16718 0.17313 0.17328 0.17508 0.18018 0.18133 0.18596 0.18740 0.18749 0.19149 0.19278 0.19657 0.19752 0.19794 0.20028 0.20266 0.20467 0.21056 0.21108 0.21204 0.21516 0.21636 0.22010 0.22037 0.22628 0.22629 0.22965 0.23130 0.23368 0.23384 0.23621 0.23894 0.23937 0.24453 0.24472 0.24812 0.25432 0.25642 0.25944 0.26014 0.26579 0.26582 0.27036 0.27121 0.27345 0.27782 0.28116 0.28384 0.28715 0.29269 0.29274 0.29549 0.29847 0.30006 0.30097 0.30286 0.30787 0.31166 0.31206 0.31361 0.31449 0.31655 0.32080 0.32471 0.32547 0.33103 0.33356 0.33532 0.33728 0.34110 0.34196 0.34739 0.35248 0.35396 0.35737 0.35917 0.36285 0.36690 0.36780 0.37451 0.37681 0.37920 0.38281 0.39039 0.39358 0.39497 0.39950 0.40341 0.40586 0.40919 0.41361 0.41980 0.42561 0.42564 0.42937 0.43182 0.43983 0.44093 0.44773 0.44970 0.45590 0.46748 0.46912 0.46949 0.48042 0.49235 0.49715 0.50418 0.51054 0.51442 0.51493 0.52072 0.52862 0.52953 0.53658 0.54477 0.55330 0.56535 0.56847 0.56995 0.57991 0.58006 0.58503 0.58584 0.58795 0.59639 0.60440 0.61289 0.61388 0.61539 0.62274 0.62381 0.63198 0.63801 0.64052 0.64268 0.64533 0.65811 0.66046 0.66064 0.66630 0.66840 0.67075 0.67976 0.68215 0.68728 0.69092 0.69575 0.70225 0.70417 0.70682 0.71005 0.72365 0.72473 0.72482 0.72929 0.73866 0.74015 0.74719 0.74981 0.75506 0.76478 0.76479 0.77587 0.77744 0.78552 0.78867 0.79361 0.81081 0.81158 0.81584 0.82653 0.82941 0.83245 0.83814 0.84114 0.84952 0.85264 0.85350 0.85631 0.85983 0.86063 0.86250 0.86849 0.88278 0.88349 0.88449 0.89422 0.89478 0.90735 0.90971 0.92044 0.92369 0.92870 0.93060 0.93714 0.93879 0.95170 0.95310 0.96018 0.96932 0.97153 0.97703 0.98515 0.99087 0.99661 0.99990 1.00288 1.00663 1.02109 1.03061 1.03392 1.03476 1.04759 1.05733 1.06022 1.07248 1.07295 1.07931 1.08464 1.10251 1.10684 1.11196 1.11477 1.12681 1.12982 1.13724 1.13889 1.15380 1.15613 1.17381 1.17592 1.19297 1.19436 1.20376 1.20634 1.21598 1.22207 1.23485 1.24697 1.25859 1.26186 1.26440 1.27372 1.28367 1.29039 1.30263 1.30527 1.31276 1.32312 1.33455 1.33934 1.36767 1.37869 1.39031 1.39455 1.40526 1.41803 1.42778 1.42841 1.43677 1.44485 1.44764 1.45355 1.45620 1.49385 1.51003 1.51439 1.51937 1.52969 1.53331 1.53766 1.54126 1.54770 1.55734 1.56068 1.56201 1.56769 1.56836 1.57485 1.57549 1.57868 1.58918 1.60148 1.61883 1.62072 1.63070 1.63441 1.63704 1.63813 1.64768 1.65108 1.65729 1.66785 1.67839 1.68387 1.68627 1.69028 1.69131 1.69945 1.70422 1.71920 1.71981 1.72741 1.72908 1.73399 1.74418 1.75879 1.76043 1.76198 1.76824 1.77596 1.79012 1.81092 1.81653 1.81904 1.82532 1.84044 1.84365 1.86154 1.86717 1.86838 1.87196 1.88705 1.89870 1.89879 1.90521 1.91145 1.91414 1.91513 1.92448 1.92991 1.94193 1.94533 1.95228 1.96019 1.96448 1.97445 1.97785 1.98234 1.99828 2.00275 2.01367 2.02295 2.03079 2.04316 2.05228 2.05946 2.06494 2.08160 2.08205 2.09374 2.09762 2.10601 2.11771 2.13434 2.13616 2.15017 2.15347 2.16796 2.17146 2.18584 2.19954 2.20857 2.22578 2.23808 2.24117 2.25811 2.31733 2.31986 2.33676 2.35975 2.40292 2.40908 2.42419 2.42772 2.43192 2.43560 2.44801 2.47288 2.48322 2.48402 2.48930 2.48980 2.51633 2.52039 2.52307 2.53073 2.53977 2.55172 2.56597 2.57768 2.62140 2.62361 2.62440 2.62976 2.64581 2.65659 2.65779 2.66654 2.67930 2.68180 2.68634 2.69914 2.71528 2.72365 2.74263 2.75195 2.76804 2.77450 2.78494 2.78628 2.78860 2.79390 2.80035 2.80061 2.81318 2.81679 2.82502 2.82937 2.83060 2.83857 2.86410 2.86539 2.88478 2.88542 2.89833 2.90068 2.91791 2.93400 2.94593 2.94612 2.96472 2.97466 2.97977 2.99164 2.99793 3.00646 3.01296 3.01737 3.01763 3.02416 3.04764 3.05003 3.07530 3.08372 3.08847 3.08867 3.10427 3.10783 3.14647 3.14921 3.15568 3.16253 3.22420 3.23975 3.24259 3.25423 3.29461 3.29533 3.36024 3.38450 3.39748 3.39995 3.42295 3.42619 3.44367 3.46065 3.50540 3.51097 3.60091 3.61488 3.64492 3.65348 3.76671 3.77272 3.77281 3.79437 3.79625 3.80619 3.80763 3.81341 3.81668 3.82643 3.97247 3.98317 3.98359 3.98501 4.03634 4.03730 4.13301 4.14026 4.14365 4.15265 4.15519 4.16560 4.82134 4.82435 5.01239 5.01279 5.03866 5.04426 5.07502 5.07757 5.08883 5.09090 5.11536 5.12614 5.16557 5.16607 5.43142 5.43797 5.50032 5.50173 5.63492 5.63745 7.24975 7.25992 7.99439 7.99774 8.00225 13.94737 13.95043 13.99856 14.00144 14.01430 14.01937 17.38331 17.38468 17.41767 17.43452 17.45896 17.50634 17.51332 17.53729 17.55519 23.56985 23.59203 23.89360 23.89436 23.90922 23.92098 23.93402 23.94101 23.95390 23.95656 24.03411 24.04359 24.08694 24.09204 24.17158 24.17523 49.87621 49.88016 49.88139 49.88904 49.92536 49.92884 163.36683 163.37994 189.17372 189.19345 189.20304 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 41 42 43 44 45 46 47 S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.185285 -0.073446 -0.073407 -0.328537 -0.328071 -0.127798 -0.127794 -0.087212 -0.026735 -0.026727 -0.087224 1.090591 1.090736 -0.015158 -0.015310 -0.634699 -0.603259 -0.603296 -0.634887 -0.029134 -0.176452 -0.176440 -0.029149 -0.367771 -0.406880 -0.406943 -0.367948 0.146150 0.143297 0.143299 0.146151 0.144078 0.149177 0.149154 0.144071 0.170687 0.195057 0.201583 0.180440 0.190432 0.172948 0.172951 0.180450 0.190437 0.170689 0.201580 0.195035 -0.00000 -0.0008 -0.3277 0.0001 0.3277 -173.5891 -206.2838 -191.8159 -0.0053 9.1216 -0.0045 16.9738 -15.7208 -1.2530 -0.0053 9.1216 -0.0045 -0.0293 -108.6364 0.0021 0.0235 -93.3732 -0.0309 -0.0114 9.7018 0.0053 -2.2808 -9561.8500 -6631.4237 -1451.9600 -0.2493 342.2275 -0.1436 -0.0650 -55.2240 -0.0364 -2756.8953 -2178.4286 -1282.9217 0.0370 54.1430 0.0380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction Temephos CONF406 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2950.9647518 RMSD=5.919e-10 Dipole=0.0000247,0.1289206,-0.0001391 Quadrupole=4.8436899,-11.688011,6.8443211,0.0278474,-9.5341286,-0.0090819 PG=C01 [X(C16H20O6P2S3)] 0 0.0083208364 -4.2824996082 0.0006291482 0 -1.5669917875 2.0052343521 2.4279235436 0 1.5589740861 2.009995838 -2.4302106269 0 -3.1213371633 1.641147967 1.3245416648 0 3.1149869471 1.6526316397 -1.3269892684 0 -3.7270459508 0.1242140616 1.4660158034 0 3.7263983567 0.1379201287 -1.46748445 0 -2.9691182986 1.8458646079 -0.2529927168 0 -4.4542507217 2.4788088997 1.5914889961 0 4.444647989 2.4951299953 -1.5949623333 0 2.9624412832 1.857957444 0.2504391903 0 -1.2500069731 -3.0702895977 0.4617423533 0 1.2618234058 -3.0655730156 -0.4612034897 0 -2.9267324709 -0.9680386003 1.1336645682 0 2.9303204121 -0.9571974329 -1.1344377499 0 -1.4381875246 -2.7257079449 1.8020442909 0 1.9663982174 -2.3838304147 0.535163634 0 -1.9573733098 -2.3920475764 -0.5350278358 0 1.4487666636 -2.721180347 -1.801721379 0 -2.2788275323 -1.6683699792 2.1432535328 0 2.8041113415 -1.325263334 0.2022299374 0 -2.7992355376 -1.3365636893 -0.2027487157 0 2.2852777799 -1.6607773784 -2.1435920045 0 -1.6979902127 2.0822093596 -0.9108538218 0 -5.0751529422 2.4787390534 2.8959221621 0 5.0654418415 2.4959699558 -2.8994478061 0 1.6907077762 2.0904458133 0.9084925559 0 -0.8990454717 -3.2593665535 2.575109886 0 1.8349714821 -2.663025273 1.5732542615 0 -1.824950021 -2.6714497873 -1.5729364449 0 0.9117972228 -3.2574855577 -2.5744678546 0 -2.4058234975 -1.3568055945 3.1718307688 0 3.3383108098 -0.7659361712 0.9594969174 0 -3.335704667 -0.7798763345 -0.9603550604 0 2.4111423925 -1.3494409521 -3.1723777097 0 -1.9407630579 2.229243046 -1.9606377469 0 -1.0412159607 1.2205515197 -0.7980592652 0 -1.2157028753 2.9720040022 -0.5079578574 0 -5.4655254482 1.4847010593 3.1234031262 0 -4.3568094238 2.7887603003 3.6582750079 0 -5.8901393217 3.1967578556 2.8352325916 0 5.8777277944 3.2171137992 -2.8396150402 0 5.4595236992 1.5031572604 -3.1258755305 0 4.3458766568 2.8024621682 -3.6620773253 0 1.9333933199 2.2402973698 1.957900036 0 1.2046775993 2.9775979872 0.5042646041 0 1.0373199381 1.225978648 0.7975076235 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H20O6P2S3)] 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 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0083,-4.2825,.0006;-1.567,2.0052,2.4279;1.559,2.01,-2.4302;-3.1213,1.6411,1.3245;3.115,1.6526,-1.327;-3.727,.1242,1.466;3.7264,.1379,-1.4675;-2.9691,1.8459,-.253;-4.4543,2.4788,1.5915;4.4446,2.4951,-1.595;2.9624,1.858,.2504;-1.25,-3.0703,.4617;1.2618,-3.0656,-.4612;-2.9267,-.968,1.1337;2.9303,-.9572,-1.1344;-1.4382,-2.7257,1.802;1.9664,-2.3838,.5352;-1.9574,-2.392,-.535;1.4488,-2.7212,-1.8017;-2.2788,-1.6684,2.1433;2.8041,-1.3253,.2022;-2.7992,-1.3366,-.2027;2.2853,-1.6608,-2.1436;-1.698,2.0822,-.9109;-5.0752,2.4787,2.8959;5.0654,2.496,-2.8994;1.6907,2.0904,.9085;-.899,-3.2594,2.5751;1.835,-2.663,1.5733;-1.825,-2.6715,-1.5729;.9118,-3.2575,-2.5745;-2.4058,-1.3568,3.1718;3.3383,-.7659,.9595;-3.3357,-.7799,-.9604;2.4111,-1.3494,-3.1724;-1.9408,2.2292,-1.9606;-1.0412,1.2206,-.7981;-1.2157,2.972,-.508;-5.4655,1.4847,3.1234;-4.3568,2.7888,3.6583;-5.8901,3.1968,2.8352;5.8777,3.2171,-2.8396;5.4595,1.5032,-3.1259;4.3459,2.8025,-3.6621;1.9334,2.2403,1.9579;1.2047,2.9776,.5043;1.0373,1.226,.7975; oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/gas/CONF406/opt-b3 #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 Temephos CONF406 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 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 754 A 754 1202 781 121 121 3579.6089720439 47 47 47 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 -0.0629326376 0.000000 6.921630 0.000000 6.921633 5.776950 0.000000 6.829136 1.940618 6.011616 0.000000 6.829329 6.012040 1.940614 6.776613 0.000000 5.959819 3.021479 6.832186 1.639508 7.546546 0.000000 5.959830 6.832353 3.021463 7.546296 1.639486 8.009959 0.000000 6.818087 3.029632 5.027011 1.598028 6.181193 2.548240 7.015840 0.000000 8.255948 3.043051 7.249326 1.596745 8.154351 2.467527 9.042129 2.451194 0.000000 8.256099 7.250064 3.043043 8.154564 1.596750 9.042533 2.467503 7.562166 9.452203 0.000000 6.818684 5.027812 3.029640 6.181672 1.598033 7.016604 2.548219 5.952898 7.562486 2.451210 0.000000 1.807060 5.452274 6.485605 5.142367 6.675232 4.165230 6.227290 5.256878 6.506612 8.223930 6.486678 0.000000 1.807061 6.485548 5.452219 6.674894 5.142495 6.227177 4.165225 6.485865 8.223577 6.506704 5.257346 2.676031 0.000000 4.569897 3.516298 6.456892 2.623387 7.030299 1.394265 7.228642 3.137302 3.797851 8.589307 6.591563 2.771705 4.948460 0.000000 4.569912 6.456953 3.516227 7.029974 2.623430 7.228578 1.394253 6.590712 8.588871 3.797873 3.137517 4.948544 2.771710 6.280882 0.000000 2.785872 4.773901 7.022952 4.704299 7.049263 3.670673 6.750047 5.240821 6.018967 8.567646 6.540872 1.396624 3.539471 2.398312 5.552875 0.000000 2.779341 5.944012 5.316498 6.535183 4.591285 6.290634 3.669799 6.547582 8.123165 5.872258 4.366456 3.289662 1.397836 5.128879 2.398332 3.648708 0.000000 2.779333 5.316725 5.944275 4.591239 6.535707 3.669808 6.290904 4.366128 5.872113 8.123659 6.548593 1.397831 3.289729 2.398331 5.129097 2.417186 4.067107 0.000000 2.785870 7.023083 4.774010 7.049062 4.704454 6.750068 3.670664 6.540196 8.567344 6.018966 5.241286 3.539566 1.396618 5.552926 2.398313 4.617537 2.417184 3.648922 0.000000 4.081122 3.752748 7.012537 3.511840 7.222525 2.401946 7.236218 4.309100 4.715507 8.747235 6.594591 2.418952 4.612113 1.389070 6.195502 1.393220 4.595626 2.792890 5.528670 0.000000 4.074596 5.928952 4.427648 6.720872 3.361995 6.808389 2.404052 6.602534 8.311728 4.529533 3.187521 4.421350 2.418155 5.817023 1.392150 4.745287 1.390386 4.934908 2.793092 5.451749 0.000000 4.074589 4.427920 5.929168 3.362013 6.721401 2.404055 6.808638 3.187355 4.529396 8.312279 6.603580 2.418153 4.421365 1.392145 5.817196 2.793093 4.934830 1.390391 4.745461 2.425829 5.617974 0.000000 4.081133 7.012730 3.752898 7.222337 3.511970 7.236263 2.401929 6.593905 8.746899 4.715447 4.309458 4.612237 2.418954 6.195591 1.389063 5.528681 2.792888 4.595903 1.393227 6.261642 2.425827 5.451996 0.000000 6.652204 3.342233 3.594646 2.686530 4.849995 3.687861 5.789135 1.450657 3.743793 6.194394 4.808171 5.350977 5.955027 3.872193 5.541592 5.526607 5.955184 4.497499 5.811048 4.871528 5.754889 3.660897 5.603215 0.000000 8.940849 3.570774 8.520508 2.643519 9.251693 3.066890 10.098815 3.840778 1.444668 10.525917 8.484508 7.165800 9.064599 4.427362 9.598805 6.442853 8.877004 6.724324 9.574369 5.058108 9.154737 5.416465 9.834035 5.104313 0.000000 8.940502 8.521202 3.570948 9.251819 2.643505 10.099027 3.066587 8.484133 10.525842 1.444669 3.840763 9.064532 7.165425 9.598969 4.427005 9.574296 6.724067 8.877113 6.442360 9.834066 5.416257 9.154980 5.057586 7.061849 11.679823 0.000000 6.653501 3.595628 3.342269 4.850850 2.686565 5.790419 3.688043 4.808622 6.194984 3.743694 1.450652 5.956558 5.352059 5.543084 3.872768 5.812380 4.498281 5.956928 5.527707 5.604511 3.661358 5.756635 4.872413 3.846214 7.062402 5.104282 0.000000 2.915144 5.308845 7.672110 5.524269 7.447588 4.547119 7.019890 6.192475 6.821558 8.891501 6.819251 2.150639 3.731770 3.382228 5.807303 1.083096 3.624736 3.397831 4.995850 2.149783 4.804652 3.876131 5.912829 6.428273 7.104129 9.933267 6.172919 0.000000 2.903877 5.839218 6.159629 6.569076 5.354881 6.222238 4.546304 6.836998 8.123614 6.592008 4.843585 3.304303 2.151642 5.073465 3.382489 3.281744 1.082984 4.347432 3.397499 4.270548 2.146753 5.137077 3.875851 6.416375 8.714184 7.553558 4.801896 2.972236 0.000000 2.903872 6.159935 5.839674 5.354857 6.569714 4.546310 6.222632 4.843295 6.591811 8.124155 6.838080 2.151639 3.304460 3.382488 5.073809 3.397503 4.347543 1.082985 3.282078 3.875854 5.137280 2.146757 4.270958 4.801224 7.553738 8.714319 6.418176 4.290598 4.826346 0.000000 2.915141 7.672323 5.309050 7.447487 5.524446 7.019990 4.547106 6.818719 8.891273 6.821514 6.192980 3.731891 2.150636 5.807420 3.382225 4.995906 3.397832 3.624974 1.083096 5.912890 3.876130 4.804868 2.149786 6.171786 9.933429 7.103564 6.429470 5.458691 4.290598 2.972590 0.000000 4.944118 3.544058 7.644465 3.593350 7.731458 2.617031 7.833364 4.722691 4.626605 9.191773 6.905613 3.408301 5.437873 2.139301 6.868629 2.164839 5.207986 3.874743 6.438603 1.082207 5.996911 3.397495 7.095953 5.384809 4.681116 10.369383 5.812728 2.499239 4.716566 4.957673 6.902111 0.000000 4.937052 5.822169 4.728843 6.903214 3.335770 7.139201 2.618741 6.933635 8.464739 4.287633 2.743877 5.158533 3.408595 6.270721 2.141868 5.231207 2.163281 5.737779 3.875266 5.811016 1.082437 6.272631 3.396878 6.080664 9.223016 5.339894 3.297896 5.175190 2.497133 6.058338 4.958295 6.183739 0.000000 4.937040 4.729230 5.822520 3.335875 6.903835 2.618741 7.139526 2.743950 4.287433 8.465358 6.934755 3.408590 5.158568 2.141864 6.270950 3.875265 5.737730 2.163284 5.231417 3.396880 6.272670 1.082436 5.811323 3.297892 5.339956 9.223368 6.082447 4.958295 6.058161 2.497135 5.175440 4.274633 6.944675 0.000000 4.944123 7.644787 3.544407 7.731380 3.593507 7.833499 2.617022 6.905070 9.191493 4.626458 4.723030 5.438029 3.408300 6.868797 2.139299 6.438659 3.874742 5.208318 2.164841 7.096018 3.397497 5.997241 1.082207 5.811685 10.369370 4.680489 5.385661 6.902085 4.957671 4.717033 2.499233 7.965689 4.274635 6.184149 0.000000 7.074481 4.410142 3.537899 3.540059 5.127826 4.400444 6.060821 2.029913 4.358613 6.401397 5.391487 5.867718 6.367098 4.557351 5.879070 6.241947 6.540289 4.836214 6.001738 5.669885 6.310812 4.067201 5.746751 1.087476 5.785570 7.073854 4.630200 7.196042 7.118908 4.917369 6.214345 6.278396 6.735496 3.464279 5.763191 0.000000 5.658887 3.361418 3.169878 3.001540 4.211945 3.679901 4.934609 2.098790 4.352236 5.688085 4.187470 4.476830 4.877328 3.475148 4.541899 4.742477 4.880041 3.736228 4.769130 4.304517 4.718929 3.159726 4.601964 1.089279 5.612591 6.582841 3.336532 5.609648 5.383099 4.045040 5.198337 4.925947 5.120097 3.048398 4.915387 1.782760 0.000000 7.374599 3.110860 3.509893 2.959844 4.600699 4.279407 5.777291 2.099443 3.890901 5.783473 4.390120 6.119706 6.526305 4.598530 5.746356 6.152197 6.316552 5.415151 6.417598 5.449057 5.927038 4.600487 6.032813 1.089340 5.169629 6.737849 3.351224 6.959566 6.737330 5.775286 6.899512 5.804810 6.071628 4.333091 6.239233 1.785409 1.783869 0.000000 8.542559 3.994147 8.970070 2.958986 9.667439 2.760465 10.362506 4.214562 2.087508 11.022499 8.912007 6.752997 8.877591 4.052217 9.725343 5.974361 8.769151 6.381256 9.473844 4.588855 9.209563 5.111939 9.884848 5.552168 1.091902 12.173688 7.515612 6.607537 8.538375 7.251413 9.778768 4.175917 9.341059 5.132400 10.474307 6.231032 5.917952 5.784449 0.000000 9.079397 3.148136 8.524824 2.879187 9.053805 3.507479 9.931697 4.255908 2.092169 10.254188 8.127187 7.361964 9.100129 4.746822 9.492342 6.509478 8.745998 7.083915 9.688948 5.145805 8.952554 5.861044 9.878126 5.333430 1.092388 11.483391 6.679926 7.050476 8.509255 7.974320 10.156889 4.607460 8.895737 5.925333 10.468414 6.141866 5.771599 5.220884 1.793296 0.000000 9.938114 4.502803 9.199054 3.516870 10.039956 3.999282 10.970308 4.460315 2.030794 11.266177 9.318891 8.151084 10.061503 5.387267 10.526829 7.480839 9.907495 7.619715 10.506326 6.098350 10.147481 6.271684 10.734141 5.731448 1.087859 12.385573 7.899715 8.164571 9.777882 8.390088 10.825362 5.743579 10.216928 6.061785 11.210289 6.287609 6.373246 5.751330 1.787310 1.787445 0.000000 9.937863 9.199971 4.502930 10.040271 3.516871 10.970696 3.999049 9.318671 11.266302 2.030798 4.460340 10.061561 8.150802 10.527154 5.386995 10.506415 7.619594 9.907705 7.480392 10.734353 6.271613 10.147844 6.097866 7.899344 12.385765 1.087859 5.731390 10.825373 8.390073 9.778083 8.164019 11.210506 6.061896 10.217382 5.742941 7.929520 7.485051 7.470841 12.931676 12.130615 13.064724 0.000000 8.541924 8.970434 3.994386 9.667286 2.958917 10.362433 2.760047 8.911392 11.022175 2.087505 4.214357 8.877230 6.752367 9.725214 4.051671 9.473443 6.380737 8.769006 5.973658 9.884553 5.111503 9.209549 4.588159 7.514761 12.173464 1.091901 5.552027 9.778255 7.250950 8.538297 6.606783 10.473976 5.132114 9.341186 4.175178 7.526568 6.910732 7.319129 12.586124 12.001578 12.931278 1.787313 0.000000 9.078904 8.525591 3.148384 9.053966 2.879208 9.931890 3.507104 8.126874 10.254119 2.092170 4.256027 9.099946 7.361441 9.492453 4.746346 9.688792 7.083529 8.745989 6.508825 9.878103 5.860719 8.952716 5.145131 6.679545 11.483377 1.092390 5.333573 10.156647 7.974014 8.509249 7.049735 10.468394 5.925167 8.896018 4.606658 6.537990 6.302841 6.395966 12.001785 11.372093 12.130397 1.787442 1.793297 0.000000 7.076983 3.539615 4.410073 5.129369 3.540058 6.063030 4.400922 5.392425 6.402589 4.358230 2.029913 6.369840 5.869866 5.881633 4.558551 6.004420 4.838163 6.543040 6.243867 5.749334 4.068630 6.313487 5.671371 4.630517 7.075059 5.785233 1.087478 6.216909 4.919371 7.121602 7.198030 5.765551 3.465262 6.738031 6.279667 5.510367 4.181327 4.066037 7.528169 6.539017 7.930460 6.287137 6.230710 6.141681 0.000000 7.375224 3.511140 3.110133 4.601452 2.959444 5.778292 4.279093 4.390311 5.783971 3.890622 2.099466 6.527191 6.120074 5.747412 4.598457 6.418463 5.415357 6.317578 6.152497 6.033748 4.600438 5.928168 5.449162 3.351084 6.738335 5.169403 1.089341 6.900274 5.775521 6.738334 6.959931 6.240087 4.332860 6.072791 5.804871 4.065658 3.134852 2.623522 7.319852 6.396372 7.471136 5.751200 5.784082 5.220748 1.785412 0.000000 5.660140 3.169848 3.362287 4.212429 3.002036 4.935582 3.680381 4.188002 5.688351 4.352533 2.098755 4.878783 4.477965 4.543173 3.475935 4.770017 3.736674 4.882003 4.743980 4.602730 3.159864 4.720836 4.305906 3.336698 6.582938 5.613032 1.089283 5.198817 4.045044 5.385308 5.611366 4.915630 3.047708 5.122195 4.927491 4.181254 2.620339 3.135117 6.911131 6.302611 7.485051 6.373604 5.918247 5.772326 1.782779 1.783864 0.000000 C16H20O6P2S3 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 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0002,4.438,.0001;2.4561,-1.8521,1.5204;-2.4559,-1.852,-1.5203;3.3851,-1.4914,-.1448;-3.3853,-1.4913,.1447;3.9953,.0244,-.2793;-3.9952,.0246,.2792;2.5687,-1.6962,-1.5031;4.7018,-2.3316,-.4763;-4.7023,-2.3313,.4757;-2.5693,-1.6965,1.5032;1.3325,3.2235,-.1237;-1.3321,3.2235,.1238;3.1317,1.1181,-.2362;-3.1314,1.1182,.2362;2.0784,2.8789,1.0057;-1.5406,2.5434,1.3271;1.5411,2.5436,-1.3271;-2.0781,2.8791,-1.0055;2.9823,1.82,.9532;-2.4418,1.4864,1.3881;2.4422,1.4865,-1.3881;-2.9821,1.8202,-.9531;1.1378,-1.9302,-1.5499;5.8235,-2.3324,.4341;-5.8239,-2.3312,-.4348;-1.1385,-1.9313,1.5504;1.9252,3.4138,1.9349;-.9749,2.8226,2.2074;.9755,2.823,-2.2073;-1.925,3.4141,-1.9347;3.539,1.5085,1.8274;-2.5992,.9283,2.3022;2.5997,.9286,-2.3022;-3.5389,1.5089,-1.8273;.9051,-2.078,-2.6018;.5949,-1.0673,-1.1664;.8743,-2.819,-.9777;6.2755,-1.3391,.4704;5.5025,-2.6408,1.4317;6.5319,-3.052,.0295;-6.5326,-3.0508,-.0305;-6.2754,-1.3377,-.4707;-5.503,-2.6393,-1.4325;-.9064,-2.0804,2.6023;-.8752,-2.8196,.9774;-.595,-1.0682,1.1682; 0.1782411 0.1024956 0.0744113 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= 754 RedAO= T EigKep= 1.10D-06 NBF= 754 NBsUse= 753 1.00D-06 EigRej= 6.58D-07 NBFU= 753 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= 768 768 768 768 768 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.96475178558 -2950.96475178538 0.000000000196 -2950.96475178544 -0.000000000055 -2950.96475179 3 2.944016595433e+03 -1.413208915503e+04 4.657561768407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4113 281.06 0.0382 0.000 116 122 0.13147 118 122 -0.14234 121 122 0.67500 -2950.80263908 2 Singlet-A 4.6673 265.64 0.0093 0.000 114 122 -0.13013 121 123 0.67425 3 Singlet-A 4.9322 251.38 0.0004 0.000 114 122 -0.10094 116 123 -0.10655 118 124 -0.10688 119 124 0.11491 120 122 0.37143 121 124 0.52033 4 Singlet-A 4.9411 250.92 0.0008 0.000 113 122 0.13786 115 123 -0.11845 119 122 0.55495 120 123 -0.11513 120 124 0.12480 121 125 -0.33528 5 Singlet-A 4.9797 248.98 0.0130 0.000 120 122 0.53863 121 124 -0.37690 6 Singlet-A 5.0056 247.69 0.0297 0.000 113 122 0.13290 116 122 -0.19429 118 122 0.40470 119 122 -0.31987 121 122 0.13746 121 125 -0.34957 7 Singlet-A 5.0672 244.68 0.0128 0.000 118 122 0.48148 119 122 0.22116 121 125 0.41647 8 Singlet-A 5.1089 242.68 0.0068 0.000 114 122 -0.20222 116 123 -0.21936 117 122 0.51507 118 123 0.22242 119 123 -0.16482 120 122 -0.18490 9 Singlet-A 5.1522 240.64 0.0007 0.000 114 122 0.26990 116 123 0.23969 116 124 0.10338 117 122 0.44476 118 123 -0.32998 10 Singlet-A 5.1824 239.24 0.0003 0.000 113 122 -0.10806 115 123 0.14355 116 122 0.25260 117 123 -0.10090 118 122 0.21721 118 125 0.10429 119 125 -0.12678 120 123 0.51126 121 125 -0.18718 PT65844.899S 2024-01-15T23:55:39.000 -88.85810 -88.81676 -88.81676 -77.21470 -77.21469 -19.17658 -19.17657 -19.17108 -19.17108 -19.17088 -19.17088 -10.25708 -10.25708 -10.24167 -10.24167 -10.23629 -10.23628 -10.21897 -10.21896 -10.19783 -10.19783 -10.19756 -10.19756 -10.19477 -10.19477 -10.19459 -10.19459 -7.94392 -7.90485 -7.90484 -6.69501 -6.69500 -5.90794 -5.90454 -5.89725 -5.86926 -5.86925 -5.86155 -5.86155 -5.86126 -5.86125 -4.85742 -4.85741 -4.85689 -4.85688 -4.85526 -4.85526 -1.11649 -1.11648 -1.06530 -1.06528 -1.05631 -1.05629 -0.88917 -0.87823 -0.81210 -0.78321 -0.77479 -0.77334 -0.77114 -0.75315 -0.72502 -0.72145 -0.71185 -0.71045 -0.70387 -0.64339 -0.64156 -0.63712 -0.61951 -0.58876 -0.58593 -0.55716 -0.55639 -0.53787 -0.53565 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0.61539 0.62274 0.62381 0.63198 0.63801 0.64052 0.64268 0.64533 0.65811 0.66046 0.66064 0.66630 0.66840 0.67075 0.67976 0.68215 0.68728 0.69092 0.69575 0.70225 0.70417 0.70682 0.71005 0.72365 0.72473 0.72482 0.72929 0.73866 0.74015 0.74719 0.74981 0.75506 0.76478 0.76479 0.77587 0.77744 0.78552 0.78867 0.79361 0.81081 0.81158 0.81584 0.82653 0.82941 0.83245 0.83814 0.84114 0.84952 0.85264 0.85350 0.85631 0.85983 0.86063 0.86250 0.86849 0.88278 0.88349 0.88449 0.89422 0.89478 0.90735 0.90971 0.92044 0.92369 0.92870 0.93060 0.93714 0.93879 0.95170 0.95310 0.96018 0.96932 0.97153 0.97703 0.98515 0.99087 0.99661 0.99990 1.00288 1.00663 1.02109 1.03061 1.03392 1.03476 1.04759 1.05733 1.06022 1.07248 1.07295 1.07931 1.08464 1.10251 1.10684 1.11196 1.11477 1.12681 1.12982 1.13724 1.13889 1.15380 1.15613 1.17381 1.17592 1.19297 1.19436 1.20376 1.20634 1.21598 1.22207 1.23485 1.24697 1.25859 1.26186 1.26440 1.27372 1.28367 1.29039 1.30263 1.30527 1.31276 1.32312 1.33455 1.33934 1.36767 1.37869 1.39031 1.39455 1.40526 1.41803 1.42778 1.42841 1.43677 1.44485 1.44764 1.45355 1.45620 1.49385 1.51003 1.51439 1.51937 1.52969 1.53331 1.53766 1.54126 1.54770 1.55734 1.56068 1.56201 1.56769 1.56836 1.57485 1.57549 1.57868 1.58918 1.60148 1.61883 1.62072 1.63070 1.63441 1.63704 1.63813 1.64768 1.65108 1.65729 1.66785 1.67839 1.68387 1.68627 1.69028 1.69131 1.69945 1.70422 1.71920 1.71981 1.72741 1.72908 1.73399 1.74418 1.75879 1.76043 1.76198 1.76824 1.77596 1.79012 1.81092 1.81653 1.81904 1.82532 1.84044 1.84365 1.86154 1.86717 1.86838 1.87196 1.88705 1.89870 1.89879 1.90521 1.91145 1.91414 1.91513 1.92448 1.92991 1.94193 1.94533 1.95228 1.96019 1.96448 1.97445 1.97785 1.98234 1.99828 2.00275 2.01367 2.02295 2.03079 2.04316 2.05228 2.05946 2.06494 2.08160 2.08205 2.09374 2.09762 2.10601 2.11771 2.13434 2.13616 2.15017 2.15347 2.16796 2.17146 2.18584 2.19954 2.20857 2.22578 2.23808 2.24117 2.25811 2.31733 2.31986 2.33676 2.35975 2.40292 2.40908 2.42419 2.42772 2.43192 2.43560 2.44801 2.47288 2.48322 2.48402 2.48930 2.48980 2.51633 2.52039 2.52307 2.53073 2.53977 2.55172 2.56597 2.57768 2.62140 2.62361 2.62440 2.62976 2.64581 2.65659 2.65779 2.66654 2.67930 2.68180 2.68634 2.69914 2.71528 2.72365 2.74263 2.75195 2.76804 2.77450 2.78494 2.78628 2.78860 2.79390 2.80035 2.80061 2.81318 2.81679 2.82502 2.82937 2.83060 2.83857 2.86410 2.86539 2.88478 2.88542 2.89833 2.90068 2.91791 2.93400 2.94593 2.94612 2.96472 2.97466 2.97977 2.99164 2.99793 3.00646 3.01296 3.01737 3.01763 3.02416 3.04764 3.05003 3.07530 3.08372 3.08847 3.08867 3.10427 3.10783 3.14647 3.14921 3.15568 3.16253 3.22420 3.23975 3.24259 3.25423 3.29461 3.29533 3.36024 3.38450 3.39748 3.39995 3.42295 3.42619 3.44367 3.46065 3.50540 3.51097 3.60091 3.61488 3.64492 3.65348 3.76671 3.77272 3.77281 3.79437 3.79625 3.80619 3.80763 3.81341 3.81668 3.82643 3.97247 3.98317 3.98359 3.98501 4.03634 4.03730 4.13301 4.14026 4.14365 4.15265 4.15519 4.16560 4.82134 4.82435 5.01239 5.01279 5.03866 5.04426 5.07502 5.07757 5.08883 5.09090 5.11536 5.12614 5.16557 5.16607 5.43142 5.43797 5.50032 5.50173 5.63492 5.63745 7.24975 7.25992 7.99439 7.99774 8.00225 13.94737 13.95043 13.99856 14.00144 14.01430 14.01937 17.38331 17.38468 17.41767 17.43452 17.45896 17.50634 17.51332 17.53729 17.55519 23.56985 23.59203 23.89360 23.89436 23.90922 23.92098 23.93402 23.94101 23.95390 23.95656 24.03411 24.04359 24.08694 24.09204 24.17158 24.17523 49.87621 49.88016 49.88139 49.88904 49.92536 49.92884 163.36683 163.37994 189.17372 189.19345 189.20304 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 41 42 43 44 45 46 47 S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.185285 -0.073446 -0.073407 -0.328537 -0.328071 -0.127798 -0.127794 -0.087212 -0.026735 -0.026727 -0.087224 1.090591 1.090736 -0.015158 -0.015310 -0.634699 -0.603259 -0.603296 -0.634887 -0.029134 -0.176452 -0.176440 -0.029149 -0.367771 -0.406880 -0.406943 -0.367948 0.146150 0.143297 0.143299 0.146151 0.144078 0.149177 0.149154 0.144071 0.170687 0.195057 0.201583 0.180440 0.190432 0.172948 0.172951 0.180450 0.190437 0.170689 0.201580 0.195035 -0.00000 -0.0008 -0.3277 0.0001 0.3277 -173.5891 -206.2838 -191.8159 -0.0053 9.1216 -0.0045 16.9738 -15.7208 -1.2530 -0.0053 9.1216 -0.0045 -0.0293 -108.6364 0.0021 0.0235 -93.3732 -0.0309 -0.0114 9.7018 0.0053 -2.2808 -9561.8500 -6631.4237 -1451.9600 -0.2493 342.2275 -0.1436 -0.0650 -55.2240 -0.0364 -2756.8953 -2178.4286 -1282.9217 0.0370 54.1430 0.0380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum TemephosCONF406 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2950.9647518 RMSD=6.285e-10 PG=C01 [X(C16H20O6P2S3)] 0 0.0083208364 -4.2824996082 0.0006291482 0 -1.5669917875 2.0052343521 2.4279235436 0 1.5589740861 2.009995838 -2.4302106269 0 -3.1213371633 1.641147967 1.3245416648 0 3.1149869471 1.6526316397 -1.3269892684 0 -3.7270459508 0.1242140616 1.4660158034 0 3.7263983567 0.1379201287 -1.46748445 0 -2.9691182986 1.8458646079 -0.2529927168 0 -4.4542507217 2.4788088997 1.5914889961 0 4.444647989 2.4951299953 -1.5949623333 0 2.9624412832 1.857957444 0.2504391903 0 -1.2500069731 -3.0702895977 0.4617423533 0 1.2618234058 -3.0655730156 -0.4612034897 0 -2.9267324709 -0.9680386003 1.1336645682 0 2.9303204121 -0.9571974329 -1.1344377499 0 -1.4381875246 -2.7257079449 1.8020442909 0 1.9663982174 -2.3838304147 0.535163634 0 -1.9573733098 -2.3920475764 -0.5350278358 0 1.4487666636 -2.721180347 -1.801721379 0 -2.2788275323 -1.6683699792 2.1432535328 0 2.8041113415 -1.325263334 0.2022299374 0 -2.7992355376 -1.3365636893 -0.2027487157 0 2.2852777799 -1.6607773784 -2.1435920045 0 -1.6979902127 2.0822093596 -0.9108538218 0 -5.0751529422 2.4787390534 2.8959221621 0 5.0654418415 2.4959699558 -2.8994478061 0 1.6907077762 2.0904458133 0.9084925559 0 -0.8990454717 -3.2593665535 2.575109886 0 1.8349714821 -2.663025273 1.5732542615 0 -1.824950021 -2.6714497873 -1.5729364449 0 0.9117972228 -3.2574855577 -2.5744678546 0 -2.4058234975 -1.3568055945 3.1718307688 0 3.3383108098 -0.7659361712 0.9594969174 0 -3.335704667 -0.7798763345 -0.9603550604 0 2.4111423925 -1.3494409521 -3.1723777097 0 -1.9407630579 2.229243046 -1.9606377469 0 -1.0412159607 1.2205515197 -0.7980592652 0 -1.2157028753 2.9720040022 -0.5079578574 0 -5.4655254482 1.4847010593 3.1234031262 0 -4.3568094238 2.7887603003 3.6582750079 0 -5.8901393217 3.1967578556 2.8352325916 0 5.8777277944 3.2171137992 -2.8396150402 0 5.4595236992 1.5031572604 -3.1258755305 0 4.3458766568 2.8024621682 -3.6620773253 0 1.9333933199 2.2402973698 1.957900036 0 1.2046775993 2.9775979872 0.5042646041 0 1.0373199381 1.225978648 0.7975076235 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H20O6P2S3)] 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 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0083,-4.2825,.0006;-1.567,2.0052,2.4279;1.559,2.01,-2.4302;-3.1213,1.6411,1.3245;3.115,1.6526,-1.327;-3.727,.1242,1.466;3.7264,.1379,-1.4675;-2.9691,1.8459,-.253;-4.4543,2.4788,1.5915;4.4446,2.4951,-1.595;2.9624,1.858,.2504;-1.25,-3.0703,.4617;1.2618,-3.0656,-.4612;-2.9267,-.968,1.1337;2.9303,-.9572,-1.1344;-1.4382,-2.7257,1.802;1.9664,-2.3838,.5352;-1.9574,-2.392,-.535;1.4488,-2.7212,-1.8017;-2.2788,-1.6684,2.1433;2.8041,-1.3253,.2022;-2.7992,-1.3366,-.2027;2.2853,-1.6608,-2.1436;-1.698,2.0822,-.9109;-5.0752,2.4787,2.8959;5.0654,2.496,-2.8994;1.6907,2.0904,.9085;-.899,-3.2594,2.5751;1.835,-2.663,1.5733;-1.825,-2.6715,-1.5729;.9118,-3.2575,-2.5745;-2.4058,-1.3568,3.1718;3.3383,-.7659,.9595;-3.3357,-.7799,-.9604;2.4111,-1.3494,-3.1724;-1.9408,2.2292,-1.9606;-1.0412,1.2206,-.7981;-1.2157,2.972,-.508;-5.4655,1.4847,3.1234;-4.3568,2.7888,3.6583;-5.8901,3.1968,2.8352;5.8777,3.2171,-2.8396;5.4595,1.5032,-3.1259;4.3459,2.8025,-3.6621;1.9334,2.2403,1.9579;1.2047,2.9776,.5043;1.0373,1.226,.7975; oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/gas/CONF406/opt-b3 #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 Temephos CONF406 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 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1435 A 1273 A 1273 1856 1435 121 121 3579.6089720439 47 47 47 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 -0.0629326376 0.000000 6.921630 0.000000 6.921633 5.776950 0.000000 6.829136 1.940618 6.011616 0.000000 6.829329 6.012040 1.940614 6.776613 0.000000 5.959819 3.021479 6.832186 1.639508 7.546546 0.000000 5.959830 6.832353 3.021463 7.546296 1.639486 8.009959 0.000000 6.818087 3.029632 5.027011 1.598028 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0002,4.438,.0001;2.4561,-1.8521,1.5204;-2.4559,-1.852,-1.5203;3.3851,-1.4914,-.1448;-3.3853,-1.4913,.1447;3.9953,.0244,-.2793;-3.9952,.0246,.2792;2.5687,-1.6962,-1.5031;4.7018,-2.3316,-.4763;-4.7023,-2.3313,.4757;-2.5693,-1.6965,1.5032;1.3325,3.2235,-.1237;-1.3321,3.2235,.1238;3.1317,1.1181,-.2362;-3.1314,1.1182,.2362;2.0784,2.8789,1.0057;-1.5406,2.5434,1.3271;1.5411,2.5436,-1.3271;-2.0781,2.8791,-1.0055;2.9823,1.82,.9532;-2.4418,1.4864,1.3881;2.4422,1.4865,-1.3881;-2.9821,1.8202,-.9531;1.1378,-1.9302,-1.5499;5.8235,-2.3324,.4341;-5.8239,-2.3312,-.4348;-1.1385,-1.9313,1.5504;1.9252,3.4138,1.9349;-.9749,2.8226,2.2074;.9755,2.823,-2.2073;-1.925,3.4141,-1.9347;3.539,1.5085,1.8274;-2.5992,.9283,2.3022;2.5997,.9286,-2.3022;-3.5389,1.5089,-1.8273;.9051,-2.078,-2.6018;.5949,-1.0673,-1.1664;.8743,-2.819,-.9777;6.2755,-1.3391,.4704;5.5025,-2.6408,1.4317;6.5319,-3.052,.0295;-6.5326,-3.0508,-.0305;-6.2754,-1.3377,-.4707;-5.503,-2.6393,-1.4325;-.9064,-2.0804,2.6023;-.8752,-2.8196,.9774;-.595,-1.0682,1.1682; 0.1782411 0.1024956 0.0744113 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= 1273 RedAO= T EigKep= 1.07D-06 NBF= 1273 NBsUse= 1271 1.00D-06 EigRej= 5.79D-07 NBFU= 1271 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= 1389 1389 1389 1389 1389 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.97045609104 -2951.12485973207 -0.154403641039 -2951.11788851599 0.006971216087 -2951.12972513766 -0.011836621672 -2951.12988572711 -0.000160589449 -2951.12993122289 -0.000045495784 -2951.12993418153 -0.000002958636 -2951.12993464107 -0.000000459544 -2951.12993470328 -0.000000062211 -2951.12993470497 -0.000000001687 -2951.12993470487 0.000000000105 -2951.12993470525 -0.000000000385 -2951.12993471 12 2.943408767157e+03 -1.413292679924e+04 4.658842057974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242566945 LenY= 4240506285 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. 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3.39891 3.40268 3.40680 3.40934 3.42290 3.42646 3.43256 3.44674 3.45111 3.47847 3.48420 3.50715 3.52023 3.52208 3.52745 3.53159 3.53296 3.53408 3.54733 3.55002 3.55180 3.55496 3.56285 3.56810 3.57322 3.57681 3.59171 3.59786 3.60457 3.60600 3.61394 3.61712 3.61999 3.62462 3.63070 3.64396 3.64504 3.66497 3.67362 3.67997 3.68101 3.68610 3.69125 3.69517 3.70138 3.70341 3.71370 3.73326 3.73741 3.76647 3.77242 3.77414 3.79095 3.79231 3.80160 3.80376 3.80786 3.81293 3.83041 3.83063 3.83413 3.84121 3.85682 3.85904 3.90142 3.90528 3.91932 3.93021 3.93249 3.94681 3.95375 3.96389 3.97638 3.98881 4.08086 4.08621 4.09364 4.09573 4.15106 4.16262 4.16293 4.16945 4.19020 4.19858 4.21267 4.21567 4.22073 4.23262 4.23598 4.24872 4.25544 4.25944 4.26087 4.27570 4.27660 4.28143 4.28383 4.28992 4.29353 4.29792 4.30907 4.32242 4.32858 4.33017 4.33035 4.34383 4.34742 4.35075 4.35508 4.36779 4.37609 4.38329 4.38795 4.39091 4.39840 4.40112 4.41183 4.42683 4.42944 4.43430 4.44470 4.44617 4.45531 4.45843 4.46207 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6.27394 6.31774 6.31939 6.34663 6.35208 6.36448 6.38063 6.43654 6.43751 6.63732 6.63994 6.70500 6.70604 7.09724 7.10439 7.13127 7.14555 7.16837 7.17989 7.18159 7.19848 7.21066 7.25731 7.25951 7.26677 7.26953 7.27021 7.28428 7.29433 7.31217 7.31331 7.32421 7.32493 7.32816 7.34184 7.34338 7.35481 7.35991 7.36124 7.37605 7.37637 7.43888 7.46120 7.46275 7.47708 7.48878 7.51508 7.56205 7.57029 7.57549 7.61980 7.62046 7.63037 7.65356 7.68782 7.78400 7.85151 7.85680 7.87945 7.89261 7.89873 7.91001 7.91126 7.91397 7.91950 7.92861 7.93117 7.94686 7.94902 7.94993 7.95375 7.95999 7.96905 8.00370 8.00492 8.10365 8.10777 8.14148 8.14610 8.15248 8.16577 8.19529 8.22892 8.27011 8.27031 8.27627 8.27950 8.28347 8.28725 8.30414 8.42410 8.44459 8.44574 8.58961 8.61428 8.68425 9.36779 9.36801 14.25600 14.25859 14.28422 14.28760 14.29764 14.29959 14.37590 14.37718 14.38872 14.39060 14.39743 14.39799 14.41671 14.41777 14.42848 14.42937 14.45332 14.45448 14.47949 14.47985 14.51691 14.51803 14.58834 14.59088 14.67261 14.67607 14.76193 14.76466 14.81088 14.81401 14.86476 14.86725 14.92691 14.92744 15.01648 15.02108 17.51101 17.51149 17.57953 17.58276 17.72397 17.78924 17.79190 17.93925 17.98616 23.90480 23.92164 24.25870 24.25884 24.27673 24.27957 24.94473 24.95000 24.95079 24.95474 25.35678 25.35837 25.40494 25.40718 25.79081 25.79389 50.14844 50.15068 50.15213 50.16151 50.22575 50.22882 164.36606 164.36916 189.38859 189.40360 189.70102 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 41 42 43 44 45 46 47 S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.612005 -0.705199 -0.705200 1.010886 1.010829 -0.729818 -0.729780 -0.488907 -0.486190 -0.486155 -0.488939 1.457118 1.457475 -0.058624 -0.058179 -0.720767 -0.137024 -0.137151 -0.721297 0.155872 -0.378482 -0.378070 0.155762 -0.138503 -0.134728 -0.134632 -0.138317 0.148038 0.136989 0.136989 0.148037 0.151430 0.153572 0.153555 0.151421 0.152684 0.228505 0.184558 0.170348 0.181210 0.152751 0.152749 0.170355 0.181196 0.152667 0.184549 0.228425 -0.00000 -0.0008 -0.5111 -0.0000 0.5111 -171.3272 -204.9324 -190.6309 -0.0048 7.0142 -0.0040 17.6363 -15.9689 -1.6674 -0.0048 7.0142 -0.0040 -0.0310 -113.0152 0.0012 0.0209 -93.0753 -0.0297 -0.0109 6.2109 0.0043 1.2447 -9524.1664 -6597.9671 -1451.4477 -0.2225 290.0772 -0.1331 -0.0586 -62.9636 -0.0331 -2734.7173 -2161.0279 -1278.8298 0.0386 40.3468 0.0357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 APULGAR 2024-01-16T00:00:00.000 0 Single Point Temephos CONF406 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2951.1299347 RMSD=6.428e-09 Dipole=-0.0001112,0.2010668,-0.0001919 Quadrupole=6.4050146,-11.8724463,5.4674316,0.031645,-8.8582705,-0.0085645 PG=C01 [X(C16H20O6P2S3)] 0 0.0083208364 -4.2824996082 0.0006291482 0 -1.5669917875 2.0052343521 2.4279235436 0 1.5589740861 2.009995838 -2.4302106269 0 -3.1213371633 1.641147967 1.3245416648 0 3.1149869471 1.6526316397 -1.3269892684 0 -3.7270459508 0.1242140616 1.4660158034 0 3.7263983567 0.1379201287 -1.46748445 0 -2.9691182986 1.8458646079 -0.2529927168 0 -4.4542507217 2.4788088997 1.5914889961 0 4.444647989 2.4951299953 -1.5949623333 0 2.9624412832 1.857957444 0.2504391903 0 -1.2500069731 -3.0702895977 0.4617423533 0 1.2618234058 -3.0655730156 -0.4612034897 0 -2.9267324709 -0.9680386003 1.1336645682 0 2.9303204121 -0.9571974329 -1.1344377499 0 -1.4381875246 -2.7257079449 1.8020442909 0 1.9663982174 -2.3838304147 0.535163634 0 -1.9573733098 -2.3920475764 -0.5350278358 0 1.4487666636 -2.721180347 -1.801721379 0 -2.2788275323 -1.6683699792 2.1432535328 0 2.8041113415 -1.325263334 0.2022299374 0 -2.7992355376 -1.3365636893 -0.2027487157 0 2.2852777799 -1.6607773784 -2.1435920045 0 -1.6979902127 2.0822093596 -0.9108538218 0 -5.0751529422 2.4787390534 2.8959221621 0 5.0654418415 2.4959699558 -2.8994478061 0 1.6907077762 2.0904458133 0.9084925559 0 -0.8990454717 -3.2593665535 2.575109886 0 1.8349714821 -2.663025273 1.5732542615 0 -1.824950021 -2.6714497873 -1.5729364449 0 0.9117972228 -3.2574855577 -2.5744678546 0 -2.4058234975 -1.3568055945 3.1718307688 0 3.3383108098 -0.7659361712 0.9594969174 0 -3.335704667 -0.7798763345 -0.9603550604 0 2.4111423925 -1.3494409521 -3.1723777097 0 -1.9407630579 2.229243046 -1.9606377469 0 -1.0412159607 1.2205515197 -0.7980592652 0 -1.2157028753 2.9720040022 -0.5079578574 0 -5.4655254482 1.4847010593 3.1234031262 0 -4.3568094238 2.7887603003 3.6582750079 0 -5.8901393217 3.1967578556 2.8352325916 0 5.8777277944 3.2171137992 -2.8396150402 0 5.4595236992 1.5031572604 -3.1258755305 0 4.3458766568 2.8024621682 -3.6620773253 0 1.9333933199 2.2402973698 1.957900036 0 1.2046775993 2.9775979872 0.5042646041 0 1.0373199381 1.225978648 0.7975076235