Gaussian 16 GINC-DEPAZ01 APULGAR Optimization Temephos CONF303 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:.134,-3.6768,.0527;-4.8023,.7212,2.9634;3.3666,2.5303,-1.1686;-4.9388,.9644,1.0716;4.8482,1.3268,-1.0544;-4.7421,-.343,.1447;4.7026,.0718,-.0537;-3.9081,1.9697,.392;-6.3367,1.4879,.5103;5.2955,.5852,-2.3935;6.2304,1.933,-.5369;-1.2936,-2.6339,.0977;1.4469,-2.4924,-.0052;-3.5858,-1.0876,.1606;3.6053,-.7592,-.0661;-2.2231,-2.8027,1.1157;2.5754,-2.8037,-.7553;-1.5236,-1.685,-.8952;1.41,-1.3026,.7159;-3.3794,-2.0362,1.1464;3.6601,-1.9415,-.7825;-2.6591,-.8977,-.855;2.4811,-.4281,.6738;-3.511,3.1773,1.0312;-7.5667,.959,.9899;5.3697,1.2889,-3.6277;6.2627,2.8987,.5063;-2.0396,-3.5293,1.8959;2.6059,-3.7201,-1.3301;-.8052,-1.5534,-1.6933;.5399,-1.0504,1.3072;-4.1052,-2.1652,1.9372;4.5417,-2.1843,-1.3602;-2.84,-.1519,-1.6171;2.4502,.5028,1.2231;-3.2166,2.9985,2.0657;-4.3162,3.9125,1.0087;-2.6612,3.5616,.4728;-7.7203,-.0603,.6327;-7.603,.9667,2.08;-8.3566,1.5941,.5968;5.5382,.5456,-4.4028;4.4422,1.8249,-3.8329;6.2003,1.9958,-3.6261;5.974,2.4573,1.4614;7.2889,3.2506,.5755;5.6031,3.7394,.2878; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911178/Gau-646952.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911178/" chk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/gas/CONF303/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 CONF303 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 1.7686 1.7691 1.9122 1.9123 1.6146 1.5921 1.5947 1.6117 1.5947 1.5955 1.3755 1.3765 1.4228 1.4222 1.4227 1.4219 1.3888 1.3925 1.3904 1.3917 1.3836 1.3879 1.3835 1.3859 1.3876 1.0818 1.3859 1.0822 1.3823 1.0819 1.3834 1.0818 1.0811 1.0816 1.0816 1.0813 1.0903 1.0906 1.0869 1.0909 1.0908 1.0871 1.087 1.0907 1.0908 1.0911 1.0871 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 101.833 117.145 117.1527 116.908 100.7984 99.8188 102.1189 117.2016 117.3783 116.8369 100.6365 99.9461 101.8935 122.286 122.4472 121.6564 121.1536 120.8683 121.0432 119.1562 121.1347 119.6651 118.0392 122.3957 119.5 120.319 118.6105 121.0341 119.2704 119.8427 120.8459 120.4501 119.7885 119.7582 120.4357 119.9388 119.6229 120.202 119.9508 119.8417 120.2758 120.2465 119.4755 119.1612 120.1863 120.6461 119.371 120.0495 120.579 119.4619 119.8859 120.6401 119.5542 120.0041 120.4372 111.2446 110.9072 106.7114 109.2353 109.5276 109.1614 111.0329 111.293 106.8098 109.2159 108.9785 109.4512 106.7693 111.2204 111.0358 109.4974 109.0351 109.2261 111.1919 106.7407 111.2713 108.9685 109.0964 109.5152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -125.9763 56.4474 -144.6436 38.3084 -59.3071 69.0009 173.4732 -38.1132 -166.4162 90.9617 -43.5376 83.8408 -172.7658 49.8909 -78.6162 177.153 42.8662 171.2585 -86.0824 38.4343 -89.0712 167.7236 81.7036 -100.4668 96.0878 -86.2205 48.6675 -73.1285 168.0849 -71.4809 50.4112 169.824 -171.2035 -51.8007 70.0561 69.0674 -172.2033 -52.7679 -177.3812 3.2717 0.2312 -179.1159 178.7472 -2.1096 1.1832 -179.6736 -176.8351 3.7461 0.3011 -179.1177 177.81 -2.7189 0.8037 -179.7253 178.0195 -2.8973 0.2432 179.3264 -176.6587 2.0854 1.1548 179.8989 177.5729 -2.6915 -0.095 179.6406 -176.4655 2.7701 1.1891 -179.5753 -0.9363 179.9848 178.411 -0.6679 -0.6526 179.6132 178.7681 -0.9661 -1.8639 179.4017 178.9919 0.2575 -1.5398 179.228 178.9851 -0.2471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3325.7989901823 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= 1.31D-06 NBF= 754 NBsUse= 752 1.00D-06 EigRej= 9.23D-07 NBFU= 752 Berny optimization. local minimum Step number 21 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00297 0.00432 0.00688 0.00954 0.01175 0.01395 0.01430 0.01463 0.01576 0.01938 0.02037 0.02170 0.02225 0.02244 0.02247 0.02253 0.02256 0.02265 0.02266 0.02277 0.02282 0.02288 0.02292 0.02293 0.02305 0.02326 0.02355 0.02801 0.03266 0.03442 0.03483 0.10254 0.10257 0.10262 0.10267 0.10723 0.10726 0.10728 0.10742 0.12737 0.12840 0.13080 0.13385 0.14792 0.15663 0.15954 0.15982 0.15995 0.15996 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16020 0.16035 0.16073 0.16082 0.16207 0.16979 0.18993 0.20956 0.21108 0.21249 0.21616 0.21944 0.22005 0.22868 0.23007 0.23360 0.23701 0.24012 0.24305 0.24503 0.24873 0.24976 0.25018 0.25090 0.25359 0.26617 0.28205 0.28775 0.34570 0.34693 0.34711 0.34722 0.34734 0.34735 0.34756 0.34898 0.34964 0.35148 0.35155 0.35166 0.35411 0.35740 0.35768 0.35792 0.35803 0.35830 0.35853 0.35925 0.36274 0.37270 0.42015 0.42120 0.42154 0.43379 0.43405 0.43530 0.44239 0.45153 0.46865 0.47292 0.47507 0.47665 0.47957 0.48137 0.48281 0.48401 0.48728 0.48855 0.49647 0.49853 0.51893 0.52238 0.52709 0.53086 0.62632 -4.09255072e-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 3.39087 3.39230 3.65890 3.66046 3.06955 3.03045 3.03189 3.06466 3.03181 3.03271 2.63794 2.64156 2.72883 2.72758 2.72739 2.72738 2.63935 2.64573 2.64234 2.64468 2.62107 2.63116 2.62387 2.62619 2.63386 2.04703 2.63220 2.04796 2.62493 2.04673 2.62657 2.04627 2.04518 2.04550 2.04532 2.04537 2.06314 2.06384 2.05632 2.06419 2.06384 2.05636 2.05653 2.06348 2.06399 2.06419 2.05640 2.06393 1.77470 2.03452 2.05172 2.04863 1.75449 1.75029 1.77244 2.03861 2.04972 2.04604 1.75621 1.75123 1.77057 2.13170 2.13753 2.12874 2.11970 2.12455 2.11889 2.08013 2.11214 2.09057 2.06312 2.13045 2.08881 2.07534 2.08643 2.12093 2.08565 2.07793 2.11900 2.09804 2.09166 2.09333 2.09965 2.09365 2.08983 2.09866 2.09149 2.09295 2.09736 2.09648 2.08922 2.07913 2.08553 2.11812 2.07878 2.08396 2.12012 2.07883 2.08279 2.12157 2.08248 2.08547 2.11523 1.92679 1.92118 1.84612 1.92405 1.92400 1.92037 1.92057 1.92688 1.84756 1.92400 1.91882 1.92471 1.84684 1.92695 1.92163 1.92435 1.91942 1.92338 1.92049 1.84784 1.92693 1.91871 1.92404 1.92456 -2.20517 0.96492 -2.50241 0.68250 -0.90821 1.33003 -3.13923 -0.78033 -3.00730 1.47987 -0.84579 1.37589 -3.10794 0.89666 -1.34296 3.12762 0.80497 3.03733 -1.44886 0.85901 -1.36705 3.11518 1.75904 -1.41567 1.49438 -1.68407 0.91531 -1.21275 2.99651 -1.18162 0.94603 3.02898 -3.00659 -0.92446 1.20315 1.17819 -3.03243 -0.94948 -3.11572 0.04532 -0.00226 -3.12441 3.13080 -0.02514 0.01788 -3.13806 -3.09522 0.05698 0.00412 -3.12686 3.11415 -0.04388 0.01650 -3.14154 3.12117 -0.05038 0.01338 3.12502 -3.10556 0.03705 0.00202 -3.13856 3.11696 -0.05175 0.01311 3.12759 -3.09674 0.04493 0.00726 -3.13425 -0.01314 -3.12420 3.10899 -0.00207 -0.01871 -3.13261 3.11229 -0.00160 -0.01769 3.12286 3.13826 -0.00437 -0.02208 3.11943 3.13588 -0.00579 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 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0.00003 0.00004 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00017 0.00016 0.00013 0.00011 0.00012 -0.00016 -0.00015 -0.00017 0.00017 0.00018 0.00017 0.00023 0.00023 0.00023 -0.00002 -0.00004 -0.00004 0.00009 0.00012 0.00010 -0.00013 -0.00013 -0.00051 -0.00051 0.00011 0.00011 0.00011 0.00002 0.00002 0.00003 -0.00006 -0.00006 -0.00006 0.00010 0.00010 0.00010 -0.00006 -0.00005 -0.00001 -0.00001 0.00005 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 3.39086 3.39229 3.65890 3.66045 3.06952 3.03044 3.03188 3.06465 3.03181 3.03269 2.63795 2.64156 2.72883 2.72758 2.72740 2.72739 2.63935 2.64573 2.64233 2.64468 2.62107 2.63115 2.62387 2.62620 2.63386 2.04703 2.63220 2.04796 2.62493 2.04673 2.62657 2.04627 2.04518 2.04550 2.04532 2.04537 2.06314 2.06384 2.05632 2.06419 2.06383 2.05636 2.05653 2.06347 2.06399 2.06419 2.05640 2.06393 1.77467 2.03453 2.05172 2.04862 1.75448 1.75031 1.77244 2.03859 2.04971 2.04605 1.75623 1.75123 1.77057 2.13170 2.13750 2.12871 2.11970 2.12453 2.11887 2.08015 2.11212 2.09056 2.06317 2.13041 2.08880 2.07536 2.08642 2.12092 2.08570 2.07789 2.11899 2.09804 2.09165 2.09332 2.09966 2.09364 2.08983 2.09866 2.09149 2.09294 2.09736 2.09649 2.08922 2.07913 2.08555 2.11811 2.07878 2.08398 2.12011 2.07884 2.08279 2.12155 2.08249 2.08547 2.11522 1.92680 1.92119 1.84613 1.92405 1.92399 1.92036 1.92058 1.92688 1.84757 1.92400 1.91881 1.92471 1.84685 1.92695 1.92163 1.92435 1.91941 1.92337 1.92048 1.84785 1.92693 1.91871 1.92404 1.92455 -2.20515 0.96490 -2.50224 0.68266 -0.90809 1.33014 -3.13911 -0.78049 -3.00745 1.47970 -0.84562 1.37607 -3.10777 0.89688 -1.34273 3.12785 0.80494 3.03729 -1.44890 0.85910 -1.36693 3.11527 1.75891 -1.41580 1.49387 -1.68458 0.91542 -1.21264 2.99662 -1.18160 0.94606 3.02901 -3.00665 -0.92452 1.20309 1.17828 -3.03233 -0.94939 -3.11578 0.04527 -0.00228 -3.12442 3.13086 -0.02508 0.01788 -3.13806 -3.09522 0.05698 0.00413 -3.12686 3.11417 -0.04388 0.01650 -3.14154 3.12118 -0.05036 0.01339 3.12504 -3.10558 0.03704 0.00200 -3.13857 3.11696 -0.05175 0.01312 3.12760 -3.09673 0.04493 0.00727 -3.13426 -0.01313 -3.12420 3.10899 -0.00208 -0.01873 -3.13262 3.11228 -0.00161 -0.01768 3.12286 3.13827 -0.00437 -0.02210 3.11943 3.13588 -0.00577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001127 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.411869e-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 1.7944 1.7951 1.9362 1.937 1.6243 1.6036 1.6044 1.6217 1.6044 1.6048 1.3959 1.3979 1.444 1.4434 1.4433 1.4433 1.3967 1.4001 1.3983 1.3995 1.387 1.3923 1.3885 1.3897 1.3938 1.0832 1.3929 1.0837 1.3891 1.0831 1.3899 1.0828 1.0823 1.0824 1.0823 1.0824 1.0918 1.0921 1.0882 1.0923 1.0921 1.0882 1.0883 1.0919 1.0922 1.0923 1.0882 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 101.6831 116.5693 117.5551 117.3777 100.525 100.2843 101.5532 116.8038 117.4401 117.2293 100.6235 100.3379 101.4462 122.1376 122.4713 121.9679 121.4499 121.7279 121.4035 119.1829 121.0164 119.7806 118.208 122.0659 119.6798 118.908 119.5438 121.5201 119.4991 119.0567 121.4095 120.2088 119.8431 119.9388 120.3013 119.9574 119.7386 120.2444 119.8334 119.9171 120.1699 120.1197 119.7038 119.1255 119.4923 121.3593 119.1051 119.4022 121.4738 119.1084 119.3348 121.5568 119.3176 119.4888 121.1936 110.3972 110.0756 105.7747 110.24 110.2369 110.0291 110.0405 110.4021 105.8575 110.2373 109.9402 110.278 105.8163 110.4061 110.1012 110.2571 109.9746 110.2013 110.0357 105.8733 110.4048 109.934 110.2392 110.269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -126.3471 55.2856 -143.3774 39.1046 -52.0369 76.2052 -179.8645 -44.7099 -172.3055 84.7903 -48.4601 78.8325 -178.0719 51.3746 -76.946 179.1996 46.1213 174.0265 -83.0138 49.2177 -78.3264 178.4864 100.7858 -81.1121 85.6217 -96.4901 52.4433 -69.4857 171.6873 -67.7017 54.2038 173.5477 -172.2649 -52.9678 68.9355 67.505 -173.7453 -54.4014 -178.5176 2.5969 -0.1297 -179.0153 179.3819 -1.4402 1.0242 -179.7978 -177.3431 3.265 0.236 -179.156 178.4278 -2.5143 0.9453 -179.9968 178.8298 -2.8863 0.7667 179.0506 -177.9353 2.1227 0.1157 -179.8263 178.5884 -2.9653 0.7514 179.1977 -177.4302 2.5742 0.4162 -179.5795 -0.7527 -179.0033 178.1318 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0528824774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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5.787364 5.432462 6.378040 4.550649 5.965825 4.999062 6.733266 6.581288 7.939937 2.154523 2.976946 3.382198 4.755931 3.400086 3.727098 1.083081 3.294230 3.876448 4.572302 2.145509 4.207516 5.905550 7.733197 7.228807 8.588242 4.294449 4.061286 0.000000 2.954793 5.390505 5.396706 5.825415 5.572888 5.481910 4.543098 5.838518 7.410518 6.349354 6.780634 2.737223 2.156867 4.302169 3.380608 3.312890 3.401945 3.108671 1.082840 4.073963 3.876887 3.894128 2.143824 6.404411 8.193964 7.490840 7.020605 3.661562 4.299044 3.343040 0.000000 4.923640 3.663245 9.506954 3.607745 10.171183 2.610241 9.340366 4.776904 4.533388 10.832600 11.485098 3.408193 5.937874 2.138481 8.120287 2.164231 7.283671 3.875335 5.746825 1.082262 8.279239 3.397435 6.956802 5.999796 4.593396 11.747272 11.656054 2.497653 7.682338 4.958408 4.845558 0.000000 4.912188 10.118417 4.691201 10.142500 3.403647 9.613951 2.623113 9.617826 11.652679 2.823479 4.469162 6.075636 3.410725 8.356660 2.138989 7.289477 2.164766 6.116156 3.876202 8.353555 1.082433 7.339636 3.394751 10.001417 12.654967 3.979809 5.593931 7.542459 2.495690 5.389022 4.958999 9.307374 0.000000 4.949154 4.602266 6.744843 3.340646 7.878896 2.625234 7.688591 2.722179 4.433259 8.353500 9.374866 3.409294 5.173863 2.141652 6.648321 3.875546 6.114143 2.162065 5.004843 3.395578 6.803434 1.082336 5.805062 3.842536 5.580521 8.851099 9.778931 4.958517 6.544819 2.495724 4.587076 4.273817 7.661836 0.000000 4.960173 6.705499 3.560788 7.285824 3.556910 7.335430 2.616865 6.915117 8.874217 4.740600 4.506842 5.055111 3.406470 6.345078 2.140960 5.778431 3.872596 5.027246 2.159106 6.395700 3.395116 5.707102 1.082363 6.996553 9.826896 5.952552 4.565367 6.136778 4.956085 4.839637 2.487124 7.147863 4.273381 6.045492 0.000000 7.983025 3.035028 6.970267 2.889439 8.538383 4.218517 8.547557 2.091921 3.773327 9.635237 9.597003 6.489785 7.621158 4.679316 7.999567 6.470765 8.650254 5.675876 6.662025 5.639788 8.830119 4.693562 6.873890 1.091769 4.973834 10.163599 9.386154 7.321307 9.463134 6.050996 5.963767 5.959862 9.745115 4.283216 6.390244 0.000000 9.078736 3.864531 8.287394 3.007149 9.961277 4.349832 10.086365 2.088228 3.093198 10.935229 11.079702 7.453849 8.920661 5.213575 9.496557 7.374852 9.932624 6.513952 8.120477 6.341182 10.207639 5.307891 8.433347 1.092136 4.355818 11.312146 10.941449 8.285022 10.644278 6.894841 7.438223 6.570361 11.090362 4.687995 8.045482 1.791570 0.000000 8.132090 4.437017 6.669204 3.531156 8.389362 4.471928 8.647661 2.030683 4.176113 9.282791 9.561952 6.667291 7.759695 4.916448 8.109402 6.914259 8.619752 5.557851 7.000707 6.140393 8.791431 4.547963 7.187484 1.088156 5.582321 9.584439 9.548643 7.899585 9.329803 5.699867 6.500773 6.648633 9.603474 3.773817 6.862413 1.788273 1.786310 0.000000 8.557035 3.880236 11.512310 2.984718 12.689510 2.961719 12.228343 4.302897 2.087359 13.460234 14.000467 6.815598 9.366403 4.190157 11.171856 5.931112 10.649446 6.566818 8.993388 4.546623 11.497725 5.357489 9.968889 5.307812 1.092323 14.125441 14.033956 6.476588 11.085931 7.486515 8.075999 3.998899 12.502979 5.484817 9.923478 5.655611 5.170929 6.182192 0.000000 9.178319 3.059019 11.329243 2.892097 12.574188 3.692682 12.133981 4.246183 2.091684 13.529229 13.752183 7.451236 9.730084 4.874037 11.209025 6.565330 11.049616 7.205559 9.109371 5.213510 11.739275 6.002174 9.920846 4.838144 1.092135 14.238039 13.603626 7.072849 11.633594 8.108139 8.120836 4.641599 12.775607 6.091823 9.683956 4.934963 4.565293 5.868171 1.791994 0.000000 9.997026 4.451221 12.023465 3.530089 13.391600 4.105787 13.096896 4.490439 2.031206 14.237911 14.648980 8.215794 10.620531 5.472991 12.156416 7.462705 11.870055 7.767341 10.122992 6.070195 12.596316 6.446675 10.949240 5.107250 1.088176 14.803968 14.594272 8.087604 12.371030 8.583121 9.215488 5.626954 13.586977 6.317058 10.782253 5.546641 4.609482 5.996644 1.785509 1.789036 0.000000 8.189968 12.223800 4.440117 11.933031 3.530596 11.614462 4.477125 10.932265 13.290310 2.030651 4.158125 8.917055 6.740004 10.596690 4.948368 10.252885 5.662502 8.398552 6.945573 11.032638 4.651247 9.321445 6.141000 10.986844 14.532778 1.088267 5.565804 10.779257 5.826493 7.408874 7.921585 12.072031 3.921975 9.191435 6.616702 10.890684 11.985669 10.248200 14.553313 14.783970 15.303904 0.000000 8.065761 11.069805 3.040131 10.747324 2.888605 10.606516 4.227185 9.626656 12.056866 2.091501 3.748588 8.445484 6.568142 9.727656 4.715881 9.733495 5.791061 7.730188 6.497789 10.323884 4.812086 8.446858 5.629006 9.530476 13.358057 1.091946 4.952451 10.382496 6.188229 6.768506 7.335372 11.349687 4.445767 8.176187 5.904373 9.442389 10.490143 8.735494 13.483375 13.603320 14.078620 1.788729 0.000000 9.119264 12.304784 3.870893 12.180410 2.999366 12.094550 4.336665 11.123814 13.551360 2.087944 3.057505 9.698525 7.498218 11.164851 5.224155 10.956508 6.586756 9.145299 7.379562 11.643603 5.380395 9.942670 6.318585 10.956207 14.824226 1.092219 4.323272 11.496940 6.986270 8.228668 8.278391 12.641282 4.798440 9.760360 6.513634 10.747897 11.921742 10.203174 14.964919 14.988013 15.581819 1.785874 1.791361 0.000000 8.550536 10.143017 3.885840 10.831816 2.982615 11.123238 2.952954 10.213625 12.348562 4.298884 2.087210 8.957267 6.796872 10.243234 4.176799 9.758036 6.548110 8.826614 5.911784 10.383262 5.336527 9.493827 4.537373 9.878550 13.385660 5.288550 1.092324 10.048806 7.466970 8.398465 6.451298 11.111634 5.467060 9.620249 3.996630 9.190320 10.831289 9.535378 13.636343 13.172053 14.266160 6.166353 5.639780 5.137050 0.000000 9.997861 11.649813 4.452168 12.223374 3.530410 12.545861 4.101208 11.450580 13.693698 4.490021 2.031338 10.441216 8.209665 11.700998 5.467867 11.335893 7.768716 10.189528 7.446605 11.946742 6.447444 10.845686 6.057461 11.008278 14.806742 5.081747 1.088199 11.681649 8.587099 9.642032 8.061635 12.721226 6.327747 10.856556 5.608088 10.380514 11.924314 10.539545 15.101005 14.637072 15.638263 5.974377 5.517335 4.569239 1.785460 0.000000 9.189317 10.143388 3.062044 10.643353 2.892887 11.058913 3.685852 9.798578 12.068487 4.248239 2.091665 9.362630 7.441910 10.317312 4.865011 10.229140 7.212485 8.963772 6.534232 10.689560 6.014446 9.465927 5.177355 9.284582 13.220203 4.825922 1.092186 10.688792 8.121633 8.451522 7.027749 11.462620 6.123450 9.389148 4.582213 8.672832 10.179453 8.796910 13.567847 13.075207 14.012136 5.858309 4.919195 4.545945 1.792058 1.788999 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:-.0341,3.8094,.0182;-4.55,-1.352,-1.8358;3.6259,-2.2985,.6278;-4.8979,-1.2117,.0637;4.9921,-1.0732,.008;-4.7805,.2711,.7163;4.5182,.0956,-1.0116;-3.9508,-2.0438,1.0548;-6.3562,-1.6373,.5801;5.764,-.2052,1.1147;6.2177,-1.6973,-.819;-1.4403,2.7138,.2231;1.2981,2.6411,-.2695;-3.6516,1.0729,.5395;3.4361,.937,-.7378;-2.5773,2.9105,-.5639;2.5574,2.93,.2649;-1.4252,1.6918,1.1799;1.1227,1.4911,-1.0475;-3.6933,2.0916,-.401;3.6354,2.0819,.022;-2.5277,.8609,1.3336;2.1903,.6297,-1.2716;-3.5929,-3.4185,.7957;-7.554,-1.1503,-.0613;6.2731,-.8006,2.3268;5.9975,-2.5982,-1.9248;-2.5843,3.6906,-1.3154;2.6952,3.812,.8794;-.5452,1.5406,1.7929;.1505,1.2605,-1.465;-4.578,2.2172,-1.0115;4.6164,2.2828,.4331;-2.5324,.0536,2.0545;2.0683,-.2746,-1.8536;-3.1846,-3.5221,-.2116;-4.4664,-4.0627,.9174;-2.8368,-3.672,1.5361;-7.6578,-.0759,.1058;-7.5269,-1.3653,-1.1318;-8.3797,-1.6805,.409;6.6159,.0282,2.9431;5.4835,-1.3526,2.8407;7.109,-1.4648,2.0964;5.5262,-2.0653,-2.7537;6.9831,-2.9503,-2.2228;5.3739,-3.4388,-1.6128; 0.2162498 0.0557214 0.0482173 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= 746 746 746 746 746 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= 1.03D-06 NBF= 754 NBsUse= 753 1.00D-06 EigRej= 8.46D-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= 751 751 751 751 751 MxSgAt= 47 MxSgA2= 47. 1 3.67347898e-01 -8.31269593e-01 4.67333025e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 0.000828909 -0.012650420 0.000152525 0.001260841 -0.002238841 0.014617765 -0.011837938 0.008780558 -0.001284686 -0.001482554 -0.000028527 -0.004843170 0.004280927 -0.003557759 0.001506558 -0.009252249 0.003500199 -0.002784310 0.009000582 0.004265565 0.003046434 0.001447218 -0.003780973 -0.006405903 0.002222488 0.005656075 -0.004002106 0.000633135 -0.006592057 0.002673595 0.004722257 -0.002133237 -0.005416717 -0.002062135 0.000375820 0.000049546 0.001528613 0.000733365 -0.000189495 0.007341525 -0.005277773 -0.000465686 -0.006820436 -0.006025191 0.000125100 -0.000464381 -0.002731177 0.004510385 0.001456909 -0.003779794 -0.003479843 0.002596741 0.001972551 -0.003907146 -0.003617202 0.002753959 0.003056462 -0.003549550 -0.002653139 0.003272119 0.004488506 -0.002707987 -0.002232761 -0.000573657 0.002765089 -0.004595727 -0.000574063 0.003582670 0.004153758 0.004843499 0.011420537 0.003741035 -0.012511885 -0.003632876 0.002882497 0.001442882 0.004338892 -0.011976972 0.002833585 0.008692066 0.009768307 0.000150339 -0.000838004 0.000760772 0.000015036 -0.001039354 -0.000606448 0.000722692 0.000050949 -0.000625754 -0.000777897 0.000020041 0.000287433 -0.000902851 0.000882868 -0.000092771 0.001146794 0.001386070 -0.000289801 -0.001352606 0.001150972 0.000371897 0.001094862 0.000801831 -0.000073221 0.000429028 -0.001251813 0.000973178 -0.002151794 0.000341725 -0.000647117 0.001053460 -0.000422433 -0.001466135 0.001246996 -0.001599026 -0.001255297 0.000827851 0.000721581 0.001263370 -0.000186184 0.001503075 -0.000997977 0.000147425 -0.001840480 -0.000210999 -0.001571604 0.000028982 0.000504513 0.001711581 0.000837954 0.001353098 -0.000698137 -0.002097908 0.000795352 0.001659702 -0.000285429 -0.000777518 -0.000747263 0.000600804 -0.001238141 0.014617765 0.003992207 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2950.96409215124 -2950.96409298674 -0.000000835502 -2950.96409297488 0.000000011866 -2950.96409299970 -0.000000024826 -2950.96409300071 -0.000000001010 -2950.96409300098 -0.000000000265 -2950.96409300095 0.000000000031 -2950.96409300071 0.000000000233 -2950.96409300081 -0.000000000093 -2950.96409300 9 2.943986867950e+03 -1.359283044801e+04 4.388286641674e+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) PT229932.100S 2024-01-15T17:39:17.000 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 -0.185992 -0.204079 -0.219799 0.062426 0.086476 -0.147412 -0.131115 -0.170873 -0.070078 -0.193372 -0.087151 0.815991 0.350856 -0.166006 -0.412039 -0.328545 -0.436287 -0.447464 -0.027299 0.008543 0.186873 -0.180659 -0.035430 -0.290686 -0.347822 -0.328740 -0.330566 0.144017 0.139742 0.145759 0.154342 0.155626 0.137986 0.139024 0.143494 0.184517 0.167381 0.162854 0.168693 0.189865 0.161968 0.161347 0.187357 0.169498 0.167644 0.159910 0.189224 -0.00000 -88.85924 -88.81280 -88.81229 -77.21118 -77.21060 -19.17618 -19.17502 -19.16991 -19.16966 -19.16916 -19.16855 -10.25265 -10.24897 -10.24017 -10.23987 -10.23949 -10.23939 -10.21683 -10.21664 -10.19351 -10.19288 -10.19111 -10.19039 -10.18995 -10.18943 -10.18854 -10.18808 -7.94525 -7.90073 -7.90024 -6.69153 -6.69094 -5.90932 -5.90536 -5.89900 -5.86512 -5.86463 -5.85734 -5.85726 -5.85685 -5.85677 -4.85391 -4.85356 -4.85332 -4.85300 -4.85163 -4.85104 -1.11515 -1.11433 -1.06425 -1.06316 -1.05430 -1.05386 -0.88498 -0.87373 -0.81089 -0.78196 -0.76963 -0.76896 -0.76710 -0.74921 -0.71798 -0.71752 -0.71536 -0.71528 -0.70208 -0.64296 -0.63605 -0.63199 -0.61798 -0.58584 -0.58101 -0.55482 -0.55399 -0.53745 -0.53711 -0.51263 -0.49769 -0.49509 -0.49186 -0.48743 -0.48183 -0.47723 -0.47707 -0.47415 -0.46706 -0.46515 -0.46378 -0.46346 -0.46305 -0.44938 -0.44278 -0.44089 -0.43434 -0.41685 -0.41620 -0.39030 -0.38671 -0.38288 -0.38186 -0.37319 -0.37036 -0.36690 -0.35133 -0.35061 -0.34626 -0.34422 -0.33849 -0.33764 -0.33584 -0.32995 -0.32971 -0.29213 -0.27637 -0.27116 -0.26607 -0.25409 -0.25319 -0.25225 -0.25167 -0.21954 -0.03841 -0.03569 -0.02875 -0.02032 -0.00640 -0.00064 0.00641 0.00683 0.00999 0.01082 0.01211 0.01602 0.02200 0.02402 0.02857 0.02945 0.03202 0.03233 0.03483 0.03754 0.04077 0.04667 0.05026 0.05115 0.05193 0.05528 0.05679 0.06015 0.06056 0.06390 0.06541 0.06618 0.07308 0.07583 0.07818 0.07881 0.08004 0.08299 0.08694 0.08908 0.09101 0.09187 0.09587 0.09736 0.09919 0.10172 0.10739 0.10990 0.11099 0.11301 0.11460 0.11879 0.11951 0.12210 0.12523 0.12725 0.12738 0.12986 0.13215 0.13295 0.13662 0.13975 0.14397 0.14677 0.14868 0.15000 0.15263 0.15670 0.15823 0.16267 0.16600 0.16603 0.16964 0.17151 0.17474 0.17571 0.17763 0.18107 0.18221 0.18297 0.18498 0.19494 0.19541 0.19724 0.20029 0.20355 0.20556 0.20841 0.21185 0.21284 0.21468 0.21619 0.21761 0.21817 0.22238 0.22351 0.22863 0.23119 0.23251 0.23520 0.23756 0.23890 0.24207 0.24338 0.24749 0.25031 0.25170 0.25617 0.25775 0.26116 0.26329 0.26749 0.27215 0.27285 0.27418 0.27553 0.27860 0.28004 0.28204 0.28580 0.28720 0.29026 0.29288 0.29498 0.29596 0.29854 0.30113 0.30284 0.30527 0.31224 0.31498 0.31943 0.32298 0.32451 0.32758 0.32799 0.32936 0.33479 0.33685 0.33973 0.34335 0.34837 0.34922 0.35643 0.35700 0.36097 0.36599 0.36677 0.37328 0.37375 0.37797 0.38052 0.38286 0.38817 0.39053 0.39360 0.39858 0.40330 0.40366 0.40637 0.41158 0.41591 0.41674 0.41990 0.42661 0.42760 0.43564 0.44373 0.44561 0.45161 0.45278 0.46101 0.46810 0.47212 0.47824 0.47945 0.49885 0.50461 0.50997 0.51647 0.51986 0.52506 0.53002 0.53654 0.53837 0.54016 0.54285 0.54730 0.55002 0.55887 0.56987 0.57130 0.57858 0.58416 0.58730 0.59036 0.59871 0.60553 0.60941 0.61161 0.61767 0.61881 0.62153 0.62448 0.63038 0.63474 0.63746 0.64630 0.65213 0.65502 0.65673 0.66208 0.67109 0.67171 0.67685 0.68409 0.68715 0.68908 0.69207 0.69839 0.70134 0.70555 0.71170 0.71466 0.71644 0.72029 0.72504 0.72910 0.73617 0.73668 0.74254 0.75535 0.76011 0.76799 0.77712 0.77728 0.78521 0.78958 0.80468 0.81576 0.82205 0.83195 0.83834 0.83970 0.84607 0.84759 0.85250 0.85309 0.85650 0.86546 0.86928 0.86969 0.87662 0.87964 0.88367 0.88922 0.89326 0.89524 0.90259 0.90585 0.91215 0.91844 0.93398 0.93768 0.94070 0.94789 0.95379 0.95994 0.96641 0.97597 0.97633 0.98016 0.98518 0.99097 0.99758 1.00709 1.01384 1.01597 1.01875 1.02536 1.03284 1.03736 1.04501 1.05250 1.05299 1.06163 1.06582 1.06992 1.07689 1.07866 1.08888 1.09053 1.09569 1.10580 1.12000 1.12297 1.12619 1.13021 1.13853 1.15547 1.15713 1.16484 1.16877 1.18066 1.18225 1.19091 1.19595 1.21429 1.24098 1.25024 1.25740 1.26098 1.26576 1.26852 1.27953 1.28617 1.30689 1.31380 1.31867 1.32257 1.33698 1.33965 1.36489 1.36825 1.38799 1.40022 1.42700 1.42868 1.43087 1.43175 1.43935 1.44390 1.45791 1.46460 1.50235 1.50866 1.51210 1.51582 1.52788 1.53144 1.53287 1.53584 1.54205 1.54538 1.54755 1.55131 1.56220 1.56299 1.56408 1.56772 1.57468 1.57586 1.57836 1.58009 1.60754 1.61640 1.62986 1.63473 1.63820 1.64457 1.64856 1.66061 1.66232 1.66635 1.67248 1.67611 1.68092 1.68315 1.68455 1.69448 1.69710 1.69938 1.70518 1.70701 1.73174 1.73939 1.74585 1.75064 1.75615 1.76805 1.77580 1.77674 1.78427 1.78693 1.79896 1.80451 1.82162 1.82691 1.84259 1.86181 1.86622 1.86878 1.87251 1.88234 1.88612 1.90545 1.91292 1.91423 1.91845 1.92374 1.93288 1.93501 1.94654 1.95911 1.96223 1.96788 1.97172 1.97709 1.98322 1.99369 1.99537 1.99752 2.00410 2.00841 2.02053 2.04624 2.06024 2.07169 2.07454 2.08980 2.09688 2.11125 2.11402 2.11730 2.12024 2.12473 2.12600 2.14808 2.16674 2.16745 2.17247 2.17638 2.18755 2.23124 2.23855 2.24977 2.25660 2.31858 2.32426 2.35114 2.36681 2.40407 2.40841 2.41914 2.42096 2.42272 2.42787 2.43189 2.43995 2.46724 2.46882 2.47966 2.48140 2.48653 2.48843 2.49357 2.49437 2.53604 2.53787 2.55412 2.56719 2.60233 2.60910 2.61941 2.62090 2.62770 2.63157 2.64983 2.65356 2.66754 2.67339 2.68352 2.69052 2.69589 2.70589 2.72325 2.73124 2.73459 2.75109 2.76531 2.76796 2.77004 2.77302 2.77835 2.78983 2.79457 2.81111 2.81778 2.82673 2.83921 2.84817 2.87378 2.87585 2.87741 2.88334 2.89178 2.89842 2.90035 2.92872 2.93244 2.94726 2.95381 2.96061 2.96404 2.97451 2.98829 2.99504 3.00742 3.01860 3.01915 3.02267 3.03469 3.03556 3.07245 3.07813 3.09266 3.09339 3.10261 3.10310 3.12688 3.13877 3.16135 3.16381 3.20706 3.24205 3.24331 3.25690 3.29792 3.30042 3.34918 3.36255 3.39990 3.40178 3.41094 3.41243 3.44108 3.44875 3.50417 3.51065 3.60738 3.61712 3.63721 3.63910 3.76912 3.77021 3.77288 3.77296 3.79470 3.79565 3.80233 3.80382 3.81132 3.81626 3.97826 3.98323 4.00004 4.00032 4.01622 4.01859 4.14120 4.14249 4.14435 4.14717 4.15968 4.16889 4.83331 4.83601 5.01071 5.01261 5.02342 5.02772 5.05422 5.05748 5.09469 5.09523 5.10614 5.10879 5.16192 5.16319 5.44553 5.44589 5.49958 5.50011 5.63585 5.63983 7.23675 7.23981 7.97940 7.98526 8.02644 13.95378 13.95654 13.98504 13.99109 14.00880 14.01062 17.37950 17.37987 17.39247 17.39650 17.41169 17.49727 17.50171 17.56428 17.59051 23.55965 23.59172 23.89252 23.89310 23.89823 23.90157 23.92471 23.92808 23.95344 23.95917 24.03931 24.04127 24.09258 24.09733 24.17886 24.18171 49.87589 49.87700 49.88242 49.88368 49.91776 49.92104 163.35186 163.35531 189.17829 189.18470 189.20465 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 -0.186144 -0.126466 -0.165956 0.015495 0.055738 -0.132792 -0.146040 -0.185891 -0.081417 -0.200208 -0.100018 1.141483 0.405758 -0.646728 -0.419694 -0.548204 -0.496918 -0.746820 -0.013324 0.263142 0.257138 0.202923 -0.107403 -0.336020 -0.336327 -0.343555 -0.319480 0.146662 0.141285 0.149782 0.161671 0.140953 0.148956 0.156036 0.140792 0.191639 0.173283 0.166247 0.171307 0.191705 0.164285 0.163477 0.190238 0.173816 0.171714 0.162978 0.190901 -0.00000 2.17139235e-01 -6.50091967e-01 3.90689344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5519 -1.6524 0.9930 2.0053 -159.2567 -191.8125 -192.6211 -2.5605 2.6589 0.9520 21.9734 -10.5824 -11.3910 -2.5605 2.6589 0.9520 -66.6801 -90.8725 19.4278 -3.9190 -71.4861 31.4072 81.2770 -25.3829 -3.5920 58.2094 -18516.6153 -5091.8356 -1418.1638 -216.1252 281.0006 129.4288 -11.2221 -19.9050 4.2688 -4133.5637 -3636.2760 -1090.6704 84.0028 -86.7405 -123.4214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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Optimization Temephos CONF303 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/CONF303/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 1.7944 1.7951 1.9362 1.937 1.6243 1.6036 1.6044 1.6217 1.6044 1.6048 1.3959 1.3979 1.444 1.4434 1.4433 1.4433 1.3967 1.4001 1.3983 1.3995 1.387 1.3923 1.3885 1.3897 1.3938 1.0832 1.3929 1.0837 1.3891 1.0831 1.3899 1.0828 1.0823 1.0824 1.0823 1.0824 1.0918 1.0921 1.0882 1.0923 1.0921 1.0882 1.0883 1.0919 1.0922 1.0923 1.0882 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 101.6831 116.5693 117.5551 117.3777 100.525 100.2843 101.5532 116.8038 117.4401 117.2293 100.6235 100.3379 101.4462 122.1376 122.4713 121.9679 121.4499 121.7279 121.4035 119.1829 121.0164 119.7806 118.208 122.0659 119.6798 118.908 119.5438 121.5201 119.4991 119.0567 121.4095 120.2088 119.8431 119.9388 120.3013 119.9574 119.7386 120.2444 119.8334 119.9171 120.1699 120.1197 119.7038 119.1255 119.4923 121.3593 119.1051 119.4022 121.4738 119.1084 119.3348 121.5568 119.3176 119.4888 121.1936 110.3972 110.0756 105.7747 110.24 110.2369 110.0291 110.0405 110.4021 105.8575 110.2373 109.9402 110.278 105.8163 110.4061 110.1012 110.2571 109.9746 110.2013 110.0357 105.8733 110.4048 109.934 110.2392 110.269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -126.3471 55.2856 -143.3774 39.1046 -52.0369 76.2052 -179.8645 -44.7099 -172.3055 84.7903 -48.4601 78.8325 -178.0719 51.3746 -76.946 179.1996 46.1213 174.0265 -83.0138 49.2177 -78.3264 178.4864 100.7858 -81.1121 85.6217 -96.4901 52.4433 -69.4857 171.6873 -67.7017 54.2038 173.5477 -172.2649 -52.9678 68.9355 67.505 -173.7453 -54.4014 -178.5176 2.5969 -0.1297 -179.0153 179.3819 -1.4402 1.0242 -179.7978 -177.3431 3.265 0.236 -179.156 178.4278 -2.5143 0.9453 -179.9968 178.8298 -2.8863 0.7667 179.0506 -177.9353 2.1227 0.1157 -179.8263 178.5884 -2.9653 0.7514 179.1977 -177.4302 2.5742 0.4162 -179.5795 -0.7527 -179.0033 178.1318 -0.1188 -1.0721 -179.4851 178.3212 -0.0918 -1.0137 178.9269 179.8091 -0.2503 -1.2652 178.7304 179.6729 -0.3315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00174 0.00180 0.00201 0.00203 0.00245 0.00268 0.00363 0.00369 0.00388 0.00518 0.00611 0.00655 0.01110 0.01586 0.01701 0.01728 0.01747 0.01820 0.01837 0.02169 0.02192 0.02284 0.02407 0.02441 0.02483 0.02575 0.02630 0.02657 0.02687 0.02892 0.02934 0.08487 0.08493 0.08504 0.08505 0.08547 0.08560 0.08567 0.08571 0.10846 0.10854 0.11206 0.11221 0.11268 0.11360 0.11741 0.11838 0.11873 0.11911 0.12451 0.12511 0.12532 0.12566 0.12799 0.12926 0.13177 0.13181 0.14121 0.14165 0.14721 0.14789 0.15609 0.15883 0.15925 0.16597 0.17542 0.17771 0.17923 0.18052 0.18222 0.18487 0.18496 0.18687 0.18735 0.18918 0.18951 0.18989 0.19022 0.19383 0.19505 0.19558 0.19929 0.20324 0.21961 0.22246 0.22349 0.23633 0.28473 0.28561 0.29460 0.29791 0.30053 0.30178 0.31770 0.31828 0.33174 0.33256 0.33413 0.33419 0.33451 0.33494 0.34040 0.34097 0.34121 0.34287 0.34342 0.35150 0.35180 0.35607 0.35713 0.35760 0.35814 0.35957 0.36133 0.36175 0.36177 0.36190 0.36325 0.38123 0.38383 0.38481 0.38556 0.40107 0.40185 0.41094 0.41169 0.43619 0.43910 0.46222 0.46336 0.46722 0.46871 0.51082 0.51168 Angle between quadratic step and forces= 70.41 degrees. 1 2 0.00073749 0.00000032 0.00000011 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 3.39087 3.39230 3.65890 3.66046 3.06955 3.03045 3.03189 3.06466 3.03181 3.03271 2.63794 2.64156 2.72883 2.72758 2.72739 2.72738 2.63935 2.64573 2.64234 2.64468 2.62107 2.63116 2.62387 2.62619 2.63386 2.04703 2.63220 2.04796 2.62493 2.04673 2.62657 2.04627 2.04518 2.04550 2.04532 2.04537 2.06314 2.06384 2.05632 2.06419 2.06384 2.05636 2.05653 2.06348 2.06399 2.06419 2.05640 2.06393 1.77470 2.03452 2.05172 2.04863 1.75449 1.75029 1.77244 2.03861 2.04972 2.04604 1.75621 1.75123 1.77057 2.13170 2.13753 2.12874 2.11970 2.12455 2.11889 2.08013 2.11214 2.09057 2.06312 2.13045 2.08881 2.07534 2.08643 2.12093 2.08565 2.07793 2.11900 2.09804 2.09166 2.09333 2.09965 2.09365 2.08983 2.09866 2.09149 2.09295 2.09736 2.09648 2.08922 2.07913 2.08553 2.11812 2.07878 2.08396 2.12012 2.07883 2.08279 2.12157 2.08248 2.08547 2.11523 1.92679 1.92118 1.84612 1.92405 1.92400 1.92037 1.92057 1.92688 1.84756 1.92400 1.91882 1.92471 1.84684 1.92695 1.92163 1.92435 1.91942 1.92338 1.92049 1.84784 1.92693 1.91871 1.92404 1.92456 -2.20517 0.96492 -2.50241 0.68250 -0.90821 1.33003 -3.13923 -0.78033 -3.00730 1.47987 -0.84579 1.37589 -3.10794 0.89666 -1.34296 3.12762 0.80497 3.03733 -1.44886 0.85901 -1.36705 3.11518 1.75904 -1.41567 1.49438 -1.68407 0.91531 -1.21275 2.99651 -1.18162 0.94603 3.02898 -3.00659 -0.92446 1.20315 1.17819 -3.03243 -0.94948 -3.11572 0.04532 -0.00226 -3.12441 3.13080 -0.02514 0.01788 -3.13806 -3.09522 0.05698 0.00412 -3.12686 3.11415 -0.04388 0.01650 -3.14154 3.12117 -0.05038 0.01338 3.12502 -3.10556 0.03705 0.00202 -3.13856 3.11696 -0.05175 0.01311 3.12759 -3.09674 0.04493 0.00726 -3.13425 -0.01314 -3.12420 3.10899 -0.00207 -0.01871 -3.13261 3.11229 -0.00160 -0.01769 3.12286 3.13826 -0.00437 -0.02208 3.11943 3.13588 -0.00579 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.000002 0.002875 0.000737 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.450675e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 754 A 754 1202 781 121 121 3309.6456884026 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 -0.0528430175 0.000000 7.104291 0.000000 7.146592 8.591314 0.000000 6.990760 1.936207 8.611327 0.000000 7.007366 9.722639 1.937033 9.891191 0.000000 5.961120 3.033283 8.790789 1.624337 9.890040 0.000000 5.964643 9.219975 3.035669 9.567105 1.621747 9.459519 0.000000 7.118642 3.032047 7.592996 1.603643 9.056155 2.482290 8.976156 0.000000 8.363619 3.029862 10.004046 1.604408 11.376690 2.478537 11.126025 2.485232 0.000000 7.137066 10.788851 3.031547 10.760779 1.604365 10.562751 2.482617 9.887427 12.216162 0.000000 8.373186 10.821149 3.028584 11.161224 1.604838 11.277964 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2.140960 5.778431 3.872596 5.027246 2.159106 6.395700 3.395116 5.707102 1.082363 6.996553 9.826896 5.952552 4.565367 6.136778 4.956085 4.839637 2.487124 7.147863 4.273381 6.045492 0.000000 7.983025 3.035028 6.970267 2.889439 8.538383 4.218517 8.547557 2.091921 3.773327 9.635237 9.597003 6.489785 7.621158 4.679316 7.999567 6.470765 8.650254 5.675876 6.662025 5.639788 8.830119 4.693562 6.873890 1.091769 4.973834 10.163599 9.386154 7.321307 9.463134 6.050996 5.963767 5.959862 9.745115 4.283216 6.390244 0.000000 9.078736 3.864531 8.287394 3.007149 9.961277 4.349832 10.086365 2.088228 3.093198 10.935229 11.079702 7.453849 8.920661 5.213575 9.496557 7.374852 9.932624 6.513952 8.120477 6.341182 10.207639 5.307891 8.433347 1.092136 4.355818 11.312146 10.941449 8.285022 10.644278 6.894841 7.438223 6.570361 11.090362 4.687995 8.045482 1.791570 0.000000 8.132090 4.437017 6.669204 3.531156 8.389362 4.471928 8.647661 2.030683 4.176113 9.282791 9.561952 6.667291 7.759695 4.916448 8.109402 6.914259 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11.349687 4.445767 8.176187 5.904373 9.442389 10.490143 8.735494 13.483375 13.603320 14.078620 1.788729 0.000000 9.119264 12.304784 3.870893 12.180410 2.999366 12.094550 4.336665 11.123814 13.551360 2.087944 3.057505 9.698525 7.498218 11.164851 5.224155 10.956508 6.586756 9.145299 7.379562 11.643603 5.380395 9.942670 6.318585 10.956207 14.824226 1.092219 4.323272 11.496940 6.986270 8.228668 8.278391 12.641282 4.798440 9.760360 6.513634 10.747897 11.921742 10.203174 14.964919 14.988013 15.581819 1.785874 1.791361 0.000000 8.550536 10.143017 3.885840 10.831816 2.982615 11.123238 2.952954 10.213625 12.348562 4.298884 2.087210 8.957267 6.796872 10.243234 4.176799 9.758036 6.548110 8.826614 5.911784 10.383262 5.336527 9.493827 4.537373 9.878550 13.385660 5.288550 1.092324 10.048806 7.466970 8.398465 6.451298 11.111634 5.467060 9.620249 3.996630 9.190320 10.831289 9.535378 13.636343 13.172053 14.266160 6.166353 5.639780 5.137050 0.000000 9.997861 11.649813 4.452168 12.223374 3.530410 12.545861 4.101208 11.450580 13.693698 4.490021 2.031338 10.441216 8.209665 11.700998 5.467867 11.335893 7.768716 10.189528 7.446605 11.946742 6.447444 10.845686 6.057461 11.008278 14.806742 5.081747 1.088199 11.681649 8.587099 9.642032 8.061635 12.721226 6.327747 10.856556 5.608088 10.380514 11.924314 10.539545 15.101005 14.637072 15.638263 5.974377 5.517335 4.569239 1.785460 0.000000 9.189317 10.143388 3.062044 10.643353 2.892887 11.058913 3.685852 9.798578 12.068487 4.248239 2.091665 9.362630 7.441910 10.317312 4.865011 10.229140 7.212485 8.963772 6.534232 10.689560 6.014446 9.465927 5.177355 9.284582 13.220203 4.825922 1.092186 10.688792 8.121633 8.451522 7.027749 11.462620 6.123450 9.389148 4.582213 8.672832 10.179453 8.796910 13.567847 13.075207 14.012136 5.858309 4.919195 4.545945 1.792058 1.788999 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:-.0341,3.8094,.0182;-4.55,-1.352,-1.8358;3.6259,-2.2985,.6278;-4.8979,-1.2117,.0637;4.9921,-1.0732,.008;-4.7805,.2711,.7163;4.5182,.0956,-1.0116;-3.9508,-2.0438,1.0548;-6.3562,-1.6373,.5801;5.764,-.2052,1.1147;6.2177,-1.6973,-.819;-1.4403,2.7138,.2231;1.2981,2.6411,-.2695;-3.6516,1.0729,.5395;3.4361,.937,-.7378;-2.5773,2.9105,-.5639;2.5574,2.93,.2649;-1.4252,1.6918,1.1799;1.1227,1.4911,-1.0475;-3.6933,2.0916,-.401;3.6354,2.0819,.022;-2.5277,.8609,1.3336;2.1903,.6297,-1.2716;-3.5929,-3.4185,.7957;-7.554,-1.1503,-.0613;6.2731,-.8006,2.3268;5.9975,-2.5982,-1.9248;-2.5843,3.6906,-1.3154;2.6952,3.812,.8794;-.5452,1.5406,1.7929;.1505,1.2605,-1.465;-4.578,2.2172,-1.0115;4.6164,2.2828,.4331;-2.5324,.0536,2.0545;2.0683,-.2746,-1.8536;-3.1846,-3.5221,-.2116;-4.4664,-4.0627,.9174;-2.8368,-3.672,1.5361;-7.6578,-.0759,.1058;-7.5269,-1.3653,-1.1318;-8.3797,-1.6805,.409;6.6159,.0282,2.9431;5.4835,-1.3526,2.8407;7.109,-1.4648,2.0964;5.5262,-2.0653,-2.7537;6.9831,-2.9503,-2.2228;5.3739,-3.4388,-1.6128; 0.2162498 0.0557214 0.0482173 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= 1.03D-06 NBF= 754 NBsUse= 753 1.00D-06 EigRej= 8.46D-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= 751 751 751 751 751 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.96409300077 -2950.96409300099 -0.000000000220 -2950.96409300 2 2.943986867889e+03 -1.359283044766e+04 4.388286641388e+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. 14693 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= 660000000 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 64.01% of shell-pairs survive, threshold= 0.20 IRatSp=64. 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= 3.88D+02 7.39D+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= 1.06D+02 1.52D+00. 141 vectors produced by pass 2 Test12= 7.65D-14 1.00D-09 XBig12= 1.00D+00 1.30D-01. 141 vectors produced by pass 3 Test12= 7.65D-14 1.00D-09 XBig12= 5.30D-03 5.10D-03. 141 vectors produced by pass 4 Test12= 7.65D-14 1.00D-09 XBig12= 2.95D-05 6.05D-04. 131 vectors produced by pass 5 Test12= 7.65D-14 1.00D-09 XBig12= 6.86D-08 2.25D-05. 60 vectors produced by pass 6 Test12= 7.65D-14 1.00D-09 XBig12= 9.23D-11 8.32D-07. 4 vectors produced by pass 7 Test12= 7.65D-14 1.00D-09 XBig12= 1.20D-13 2.79D-08. 3 vectors produced by pass 8 Test12= 7.65D-14 1.00D-09 XBig12= 1.72D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 903 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.633 1.471 307.726 8.655 1.622 249.937 532.101 18.797 463.501 10.884 -2.640 425.729 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154496.900S 2024-01-15T19:27:16.000 -88.85924 -88.81280 -88.81229 -77.21118 -77.21060 -19.17618 -19.17502 -19.16991 -19.16966 -19.16916 -19.16855 -10.25265 -10.24897 -10.24017 -10.23987 -10.23949 -10.23939 -10.21683 -10.21664 -10.19351 -10.19288 -10.19111 -10.19039 -10.18995 -10.18943 -10.18854 -10.18808 -7.94525 -7.90073 -7.90024 -6.69153 -6.69094 -5.90932 -5.90536 -5.89900 -5.86512 -5.86463 -5.85734 -5.85726 -5.85685 -5.85677 -4.85391 -4.85356 -4.85332 -4.85300 -4.85163 -4.85104 -1.11515 -1.11433 -1.06425 -1.06316 -1.05430 -1.05386 -0.88498 -0.87373 -0.81089 -0.78196 -0.76963 -0.76896 -0.76710 -0.74921 -0.71798 -0.71752 -0.71536 -0.71528 -0.70208 -0.64296 -0.63605 -0.63199 -0.61798 -0.58584 -0.58101 -0.55482 -0.55399 -0.53745 -0.53711 -0.51263 -0.49769 -0.49509 -0.49186 -0.48743 -0.48183 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5.44589 5.49958 5.50011 5.63585 5.63983 7.23675 7.23981 7.97940 7.98526 8.02644 13.95378 13.95654 13.98504 13.99109 14.00880 14.01062 17.37950 17.37987 17.39247 17.39650 17.41169 17.49727 17.50171 17.56428 17.59051 23.55965 23.59172 23.89252 23.89310 23.89823 23.90157 23.92471 23.92808 23.95344 23.95917 24.03931 24.04127 24.09258 24.09733 24.17886 24.18171 49.87589 49.87700 49.88242 49.88368 49.91776 49.92104 163.35186 163.35531 189.17829 189.18470 189.20465 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 -0.186144 -0.126466 -0.165956 0.015496 0.055738 -0.132792 -0.146040 -0.185891 -0.081417 -0.200208 -0.100018 1.141483 0.405758 -0.646728 -0.419694 -0.548204 -0.496918 -0.746820 -0.013324 0.263142 0.257138 0.202923 -0.107403 -0.336020 -0.336327 -0.343555 -0.319480 0.146662 0.141285 0.149782 0.161671 0.140953 0.148956 0.156036 0.140792 0.191639 0.173283 0.166247 0.171307 0.191705 0.164285 0.163477 0.190238 0.173816 0.171714 0.162978 0.190901 -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 -0.186144 -0.126466 -0.165956 0.015496 0.055738 -0.132792 -0.146040 -0.185891 -0.081417 -0.200208 -0.100018 1.141483 0.405758 -0.646728 -0.419694 -0.401543 -0.355633 -0.597037 0.148347 0.404095 0.406094 0.358959 0.033389 0.195149 0.190970 0.183976 0.206114 -0.00000 2.17139184e-01 -6.50092054e-01 3.90689409e-01 3.96632846e+02 1.47083096e+00 3.07725658e+02 8.65492130e+00 1.62169306e+00 2.49936924e+02 -0.0019 -0.0016 -0.0014 1.1729 2.7033 4.7898 7.8730 9.7097 12.5890 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 7.4376 9.5774 12.3149 18.3793 26.5178 36.3123 39.4443 46.8372 49.3699 52.3836 60.3038 80.4660 88.0173 111.4669 112.5065 116.4345 124.0591 135.6734 137.4829 171.0510 172.6490 190.7536 201.4155 211.9133 216.5001 259.8802 270.7855 291.3089 295.0382 317.4644 329.0781 349.6488 367.7438 399.0994 413.2953 418.1820 421.2368 425.2428 431.9369 450.7837 452.7314 468.0907 477.0547 524.7763 548.4786 573.1479 576.4317 642.8679 646.5224 650.3442 654.0792 710.0432 722.8423 782.6389 784.6724 807.7168 808.2204 816.1290 817.2507 830.4092 833.0447 847.0345 854.0128 916.2133 920.3505 956.8855 959.2242 976.9773 981.4906 1032.6680 1034.8482 1050.0305 1050.2188 1072.5919 1073.9833 1089.3752 1104.6991 1128.4999 1132.4892 1172.2692 1172.4531 1172.9824 1173.2089 1188.3522 1191.3549 1194.2023 1194.4550 1194.8188 1194.9818 1229.2744 1230.3334 1301.5498 1317.1561 1322.7749 1326.2421 1427.0531 1433.1515 1471.6167 1471.8752 1473.2443 1473.7486 1491.1545 1491.1743 1491.6537 1491.7424 1498.9472 1499.3260 1499.7689 1499.8715 1515.1585 1518.9997 1611.4673 1616.2374 1627.8027 1629.3608 3033.0744 3033.2903 3034.3985 3035.6692 3109.2377 3109.4743 3111.0432 3112.9500 3143.0930 3143.4996 3143.8788 3145.0402 3177.6990 3183.9945 3185.9809 3186.7880 3203.8192 3204.7601 3204.9102 3206.5144 5.9367 7.2527 5.7337 4.5183 5.0526 4.5931 6.1298 3.4939 3.0614 3.5058 4.9554 2.5783 2.3973 1.1334 1.1899 1.6943 1.4217 2.7342 5.2871 3.7367 3.8245 4.2566 4.1766 6.8725 7.4395 6.3486 7.4691 6.7440 6.4294 6.6741 8.1775 9.2923 6.4613 6.6351 5.7997 6.4085 3.1993 3.2575 7.0224 8.1279 8.5057 6.7359 7.0011 3.7082 3.7271 6.7541 7.3876 8.2769 7.3823 8.0634 8.7374 4.0918 4.2953 7.3702 6.8403 6.6770 6.9770 5.7976 6.1157 1.3727 1.3637 1.7983 1.8255 8.2398 8.1707 1.3326 1.3338 1.3542 1.3559 3.4412 3.1899 10.2019 10.2102 8.1956 8.7944 3.4366 3.5185 1.3396 1.3310 1.2586 1.2572 1.2583 1.2578 1.3881 1.3564 1.3331 1.3336 1.3408 1.3418 2.9058 2.7895 7.5266 10.9840 1.3226 1.2932 2.8645 2.9101 1.1310 1.1308 1.1303 1.1299 1.0476 1.0481 1.0458 1.0460 1.0463 1.0467 1.0462 1.0460 2.2181 2.2688 6.9862 7.1472 5.6998 5.7149 1.0301 1.0301 1.0300 1.0300 1.1081 1.1081 1.1081 1.1081 1.1052 1.1049 1.1049 1.1053 1.0897 1.0896 1.0895 1.0889 1.0940 1.0950 1.0945 1.0949 0.0002 0.0004 0.0005 0.0009 0.0021 0.0036 0.0056 0.0045 0.0044 0.0057 0.0106 0.0098 0.0109 0.0083 0.0089 0.0135 0.0129 0.0297 0.0589 0.0644 0.0672 0.0913 0.0998 0.1818 0.2055 0.2526 0.3227 0.3372 0.3297 0.3963 0.5218 0.6693 0.5148 0.6227 0.5837 0.6603 0.3345 0.3471 0.7719 0.9731 1.0272 0.8696 0.9388 0.6017 0.6606 1.3072 1.4463 2.0154 1.8181 2.0094 2.2024 1.2155 1.3223 2.6598 2.4814 2.5665 2.6852 2.2752 2.4066 0.5577 0.5576 0.7602 0.7844 4.0753 4.0777 0.7189 0.7231 0.7615 0.7696 2.1621 2.0127 6.6273 6.6351 5.5552 5.9766 2.4029 2.5298 1.0052 1.0057 1.0190 1.0182 1.0201 1.0200 1.1549 1.1343 1.1201 1.1210 1.1277 1.1289 2.5871 2.4878 7.5122 11.2276 1.3634 1.3401 3.4370 3.5217 1.4432 1.4433 1.4455 1.4459 1.3725 1.3731 1.3710 1.3714 1.3851 1.3863 1.3864 1.3864 3.0001 3.0843 10.6890 11.0000 8.8985 8.9391 5.5833 5.5843 5.5878 5.5923 6.3116 6.3125 6.3190 6.3269 6.4330 6.4330 6.4346 6.4416 6.4831 6.5083 6.5157 6.5156 6.6164 6.6263 6.6238 6.6330 0.5554 0.2079 0.6866 0.4115 0.1609 1.2199 0.9060 2.5353 4.1208 2.0284 1.2360 5.3025 1.2949 0.3522 0.3648 0.5847 0.1107 3.3887 0.4640 3.1662 4.2196 2.3704 3.1634 0.6881 1.1572 3.2070 10.9936 1.8441 6.0571 2.5333 9.9878 17.2054 2.5753 3.9410 1.2162 2.7241 1.5846 0.1655 48.5967 24.2065 13.4476 9.4411 8.9310 14.9695 24.9407 9.7386 6.1957 13.3465 2.9240 16.6643 24.2269 2.8875 1.8028 71.7687 70.3233 82.1025 97.2765 210.5416 216.9041 13.2721 19.7629 153.5387 29.5702 297.0263 410.7190 11.4720 8.3828 0.7950 1.1645 56.5213 17.4478 429.0627 385.3961 290.7446 177.9480 9.8138 0.1323 6.1749 3.2117 0.2598 0.2402 0.3099 0.3968 118.7190 49.4800 19.7805 17.3174 11.3880 8.2756 192.1115 192.8285 0.7367 0.4243 2.1807 0.9286 4.1194 4.1295 2.7278 3.2770 2.6757 2.8314 5.7168 5.4481 7.6863 9.2128 14.5269 21.9164 14.0351 10.4465 186.4559 101.4573 1.3593 2.4774 11.3543 25.4378 44.3412 45.0485 35.5409 34.5365 13.7600 13.8777 14.2548 14.7414 12.1590 16.8096 15.6555 10.1816 3.2000 2.5574 2.3059 1.2897 1.2661 4.2220 1.7978 0.9599 0.00 -0.03 0.10 0.03 -0.00 -0.02 0.09 0.05 0.16 -0.04 0.01 -0.03 0.05 0.02 -0.02 -0.04 0.01 -0.04 -0.04 -0.04 -0.04 -0.08 0.01 0.00 -0.06 0.03 -0.08 0.14 0.08 -0.13 -0.02 -0.03 -0.08 -0.01 -0.01 0.06 -0.01 -0.04 0.05 -0.03 0.00 -0.01 -0.02 -0.04 -0.01 0.02 -0.02 0.01 0.01 -0.02 -0.01 -0.05 -0.00 0.07 -0.04 -0.05 0.09 0.01 -0.01 -0.02 0.01 -0.02 -0.04 -0.06 0.00 0.04 -0.05 -0.05 0.05 -0.09 -0.00 0.02 -0.03 0.03 -0.13 0.25 0.14 -0.14 -0.11 -0.10 -0.00 0.05 -0.02 0.00 0.04 -0.01 -0.03 -0.08 -0.00 0.10 -0.06 -0.07 0.13 0.03 -0.01 -0.05 0.02 -0.01 -0.09 -0.10 0.01 0.05 -0.07 -0.06 0.08 -0.06 -0.01 0.04 -0.10 0.01 0.00 -0.11 -0.00 0.05 -0.03 0.03 -0.14 0.00 0.03 -0.12 -0.05 0.04 -0.15 0.30 0.17 -0.21 0.29 0.16 -0.04 0.23 0.13 -0.18 -0.18 -0.15 0.00 -0.13 -0.11 -0.07 -0.08 -0.08 0.10 0.00 0.06 0.06 0.22 -0.08 0.03 -0.12 -0.00 -0.02 0.10 -0.02 -0.00 -0.09 -0.03 -0.03 0.02 0.02 -0.05 -0.07 -0.01 -0.01 0.07 0.05 0.09 0.08 -0.04 -0.07 -0.06 -0.06 -0.03 -0.11 -0.05 -0.04 -0.01 0.07 0.04 -0.02 0.04 0.03 0.01 0.04 -0.02 -0.06 0.01 -0.00 0.03 0.02 -0.03 -0.00 0.03 -0.00 -0.04 0.10 0.08 -0.05 0.04 0.04 0.04 0.00 -0.06 -0.02 0.01 -0.02 -0.03 0.09 0.05 -0.07 0.02 0.03 0.14 0.06 0.16 0.11 -0.11 -0.17 -0.07 -0.07 -0.03 -0.15 -0.04 -0.05 0.05 -0.01 -0.05 0.02 0.03 -0.01 -0.07 0.14 0.13 -0.07 0.05 0.07 0.07 -0.04 -0.11 -0.01 0.00 -0.04 -0.06 0.12 0.08 -0.10 0.02 0.04 0.20 0.04 0.19 0.15 0.03 0.14 0.10 0.11 0.22 0.06 -0.10 -0.22 0.18 -0.15 -0.16 0.10 -0.11 -0.20 -0.05 -0.09 -0.03 -0.08 -0.06 -0.03 -0.09 -0.09 -0.04 -0.14 -0.02 -0.04 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Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H20O6P2S3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 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oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/gas/CONF303/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 CONF303 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 3309.6456884026 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 -0.0528430175 0.000000 7.104291 0.000000 7.146592 8.591314 0.000000 6.990760 1.936207 8.611327 0.000000 7.007366 9.722639 1.937033 9.891191 0.000000 5.961120 3.033283 8.790789 1.624337 9.890040 0.000000 5.964643 9.219975 3.035669 9.567105 1.621747 9.459519 0.000000 7.118642 3.032047 7.592996 1.603643 9.056155 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10.179453 8.796910 13.567847 13.075207 14.012136 5.858309 4.919195 4.545945 1.792058 1.788999 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:-.0341,3.8094,.0182;-4.55,-1.352,-1.8358;3.6259,-2.2985,.6278;-4.8979,-1.2117,.0637;4.9921,-1.0732,.008;-4.7805,.2711,.7163;4.5182,.0956,-1.0116;-3.9508,-2.0438,1.0548;-6.3562,-1.6373,.5801;5.764,-.2052,1.1147;6.2177,-1.6973,-.819;-1.4403,2.7138,.2231;1.2981,2.6411,-.2695;-3.6516,1.0729,.5395;3.4361,.937,-.7378;-2.5773,2.9105,-.5639;2.5574,2.93,.2649;-1.4252,1.6918,1.1799;1.1227,1.4911,-1.0475;-3.6933,2.0916,-.401;3.6354,2.0819,.022;-2.5277,.8609,1.3336;2.1903,.6297,-1.2716;-3.5929,-3.4185,.7957;-7.554,-1.1503,-.0613;6.2731,-.8006,2.3268;5.9975,-2.5982,-1.9248;-2.5843,3.6906,-1.3154;2.6952,3.812,.8794;-.5452,1.5406,1.7929;.1505,1.2605,-1.465;-4.578,2.2172,-1.0115;4.6164,2.2828,.4331;-2.5324,.0536,2.0545;2.0683,-.2746,-1.8536;-3.1846,-3.5221,-.2116;-4.4664,-4.0627,.9174;-2.8368,-3.672,1.5361;-7.6578,-.0759,.1058;-7.5269,-1.3653,-1.1318;-8.3797,-1.6805,.409;6.6159,.0282,2.9431;5.4835,-1.3526,2.8407;7.109,-1.4648,2.0964;5.5262,-2.0653,-2.7537;6.9831,-2.9503,-2.2228;5.3739,-3.4388,-1.6128; 0.2162498 0.0557214 0.0482173 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= 1.03D-06 NBF= 754 NBsUse= 753 1.00D-06 EigRej= 8.46D-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= 751 751 751 751 751 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.96409300104 -2950.96409300088 0.000000000156 -2950.96409300 2 2.943986867880e+03 -1.359283044828e+04 4.388286642012e+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. PT1607.600S 2024-01-15T19:28:24.000 -88.85924 -88.81280 -88.81229 -77.21118 -77.21060 -19.17618 -19.17502 -19.16991 -19.16966 -19.16916 -19.16855 -10.25265 -10.24897 -10.24017 -10.23987 -10.23949 -10.23939 -10.21683 -10.21664 -10.19351 -10.19288 -10.19111 -10.19039 -10.18995 -10.18943 -10.18854 -10.18808 -7.94525 -7.90073 -7.90024 -6.69153 -6.69094 -5.90932 -5.90536 -5.89900 -5.86512 -5.86463 -5.85734 -5.85726 -5.85685 -5.85677 -4.85391 -4.85356 -4.85332 -4.85300 -4.85163 -4.85104 -1.11515 -1.11433 -1.06425 -1.06316 -1.05430 -1.05386 -0.88498 -0.87373 -0.81089 -0.78196 -0.76963 -0.76896 -0.76710 -0.74921 -0.71798 -0.71752 -0.71536 -0.71528 -0.70208 -0.64296 -0.63605 -0.63199 -0.61798 -0.58584 -0.58101 -0.55482 -0.55399 -0.53745 -0.53711 -0.51263 -0.49769 -0.49509 -0.49186 -0.48743 -0.48183 -0.47723 -0.47707 -0.47415 -0.46706 -0.46515 -0.46378 -0.46346 -0.46305 -0.44938 -0.44278 -0.44089 -0.43434 -0.41685 -0.41620 -0.39030 -0.38671 -0.38288 -0.38186 -0.37319 -0.37036 -0.36690 -0.35133 -0.35061 -0.34626 -0.34422 -0.33849 -0.33764 -0.33584 -0.32995 -0.32971 -0.29213 -0.27637 -0.27116 -0.26607 -0.25409 -0.25319 -0.25225 -0.25167 -0.21954 -0.03841 -0.03569 -0.02875 -0.02032 -0.00640 -0.00064 0.00641 0.00683 0.00999 0.01082 0.01211 0.01602 0.02200 0.02402 0.02857 0.02945 0.03202 0.03233 0.03483 0.03754 0.04077 0.04667 0.05026 0.05115 0.05193 0.05528 0.05679 0.06015 0.06056 0.06390 0.06541 0.06618 0.07308 0.07583 0.07818 0.07881 0.08004 0.08299 0.08694 0.08908 0.09101 0.09187 0.09587 0.09736 0.09919 0.10172 0.10739 0.10990 0.11099 0.11301 0.11460 0.11879 0.11951 0.12210 0.12523 0.12725 0.12738 0.12986 0.13215 0.13295 0.13662 0.13975 0.14397 0.14677 0.14868 0.15000 0.15263 0.15670 0.15823 0.16267 0.16600 0.16603 0.16964 0.17151 0.17474 0.17571 0.17763 0.18107 0.18221 0.18297 0.18498 0.19494 0.19541 0.19724 0.20029 0.20355 0.20556 0.20841 0.21185 0.21284 0.21468 0.21619 0.21761 0.21817 0.22238 0.22351 0.22863 0.23119 0.23251 0.23520 0.23756 0.23890 0.24207 0.24338 0.24749 0.25031 0.25170 0.25617 0.25775 0.26116 0.26329 0.26749 0.27215 0.27285 0.27418 0.27553 0.27860 0.28004 0.28204 0.28580 0.28720 0.29026 0.29288 0.29498 0.29596 0.29854 0.30113 0.30284 0.30527 0.31224 0.31498 0.31943 0.32298 0.32451 0.32758 0.32799 0.32936 0.33479 0.33685 0.33973 0.34335 0.34837 0.34922 0.35643 0.35700 0.36097 0.36599 0.36677 0.37328 0.37375 0.37797 0.38052 0.38286 0.38817 0.39053 0.39360 0.39858 0.40330 0.40366 0.40637 0.41158 0.41591 0.41674 0.41990 0.42661 0.42760 0.43564 0.44373 0.44561 0.45161 0.45278 0.46101 0.46810 0.47212 0.47824 0.47945 0.49885 0.50461 0.50997 0.51647 0.51986 0.52506 0.53002 0.53654 0.53837 0.54016 0.54285 0.54730 0.55002 0.55887 0.56987 0.57130 0.57858 0.58416 0.58730 0.59036 0.59871 0.60553 0.60941 0.61161 0.61767 0.61881 0.62153 0.62448 0.63038 0.63474 0.63746 0.64630 0.65213 0.65502 0.65673 0.66208 0.67109 0.67171 0.67685 0.68409 0.68715 0.68908 0.69207 0.69839 0.70134 0.70555 0.71170 0.71466 0.71644 0.72029 0.72504 0.72910 0.73617 0.73668 0.74254 0.75535 0.76011 0.76799 0.77712 0.77728 0.78521 0.78958 0.80468 0.81576 0.82205 0.83195 0.83834 0.83970 0.84607 0.84759 0.85250 0.85309 0.85650 0.86546 0.86928 0.86969 0.87662 0.87964 0.88367 0.88922 0.89326 0.89524 0.90259 0.90585 0.91215 0.91844 0.93398 0.93768 0.94070 0.94789 0.95379 0.95994 0.96641 0.97597 0.97633 0.98016 0.98518 0.99097 0.99758 1.00709 1.01384 1.01597 1.01875 1.02536 1.03284 1.03736 1.04501 1.05250 1.05299 1.06163 1.06582 1.06992 1.07689 1.07866 1.08888 1.09053 1.09569 1.10580 1.12000 1.12297 1.12619 1.13021 1.13853 1.15547 1.15713 1.16484 1.16877 1.18066 1.18225 1.19091 1.19595 1.21429 1.24098 1.25024 1.25740 1.26098 1.26576 1.26852 1.27953 1.28617 1.30689 1.31380 1.31867 1.32257 1.33698 1.33965 1.36489 1.36825 1.38799 1.40022 1.42700 1.42868 1.43087 1.43175 1.43935 1.44390 1.45791 1.46460 1.50235 1.50866 1.51210 1.51582 1.52788 1.53144 1.53287 1.53584 1.54205 1.54538 1.54755 1.55131 1.56220 1.56299 1.56408 1.56772 1.57468 1.57586 1.57836 1.58009 1.60754 1.61640 1.62986 1.63473 1.63820 1.64457 1.64856 1.66061 1.66232 1.66635 1.67248 1.67611 1.68092 1.68315 1.68455 1.69448 1.69710 1.69938 1.70518 1.70701 1.73174 1.73939 1.74585 1.75064 1.75615 1.76805 1.77580 1.77674 1.78427 1.78693 1.79896 1.80451 1.82162 1.82691 1.84259 1.86181 1.86622 1.86878 1.87251 1.88234 1.88612 1.90545 1.91292 1.91423 1.91845 1.92374 1.93288 1.93501 1.94654 1.95911 1.96223 1.96788 1.97172 1.97709 1.98322 1.99369 1.99537 1.99752 2.00410 2.00841 2.02053 2.04624 2.06024 2.07169 2.07454 2.08980 2.09688 2.11125 2.11402 2.11730 2.12024 2.12473 2.12600 2.14808 2.16674 2.16745 2.17247 2.17638 2.18755 2.23124 2.23855 2.24977 2.25660 2.31858 2.32426 2.35114 2.36681 2.40407 2.40841 2.41914 2.42096 2.42272 2.42787 2.43189 2.43995 2.46724 2.46882 2.47966 2.48140 2.48653 2.48843 2.49357 2.49437 2.53604 2.53787 2.55412 2.56719 2.60233 2.60910 2.61941 2.62090 2.62770 2.63157 2.64983 2.65356 2.66754 2.67339 2.68352 2.69052 2.69589 2.70589 2.72325 2.73124 2.73459 2.75109 2.76531 2.76796 2.77004 2.77302 2.77835 2.78983 2.79457 2.81111 2.81778 2.82673 2.83921 2.84817 2.87378 2.87585 2.87741 2.88334 2.89178 2.89842 2.90035 2.92872 2.93244 2.94726 2.95381 2.96061 2.96404 2.97451 2.98829 2.99504 3.00742 3.01860 3.01915 3.02267 3.03469 3.03556 3.07245 3.07813 3.09266 3.09339 3.10261 3.10310 3.12688 3.13877 3.16135 3.16381 3.20706 3.24205 3.24331 3.25690 3.29792 3.30042 3.34918 3.36255 3.39990 3.40178 3.41094 3.41243 3.44108 3.44875 3.50417 3.51065 3.60738 3.61712 3.63721 3.63910 3.76912 3.77021 3.77288 3.77296 3.79470 3.79565 3.80233 3.80382 3.81132 3.81626 3.97826 3.98323 4.00004 4.00032 4.01622 4.01859 4.14120 4.14249 4.14435 4.14717 4.15968 4.16889 4.83331 4.83601 5.01071 5.01261 5.02342 5.02772 5.05422 5.05748 5.09469 5.09523 5.10614 5.10879 5.16192 5.16319 5.44553 5.44589 5.49958 5.50011 5.63585 5.63983 7.23675 7.23981 7.97940 7.98526 8.02644 13.95378 13.95654 13.98504 13.99109 14.00880 14.01062 17.37950 17.37987 17.39247 17.39650 17.41169 17.49727 17.50171 17.56428 17.59051 23.55965 23.59172 23.89252 23.89310 23.89823 23.90157 23.92471 23.92808 23.95344 23.95917 24.03931 24.04127 24.09258 24.09733 24.17886 24.18171 49.87589 49.87700 49.88242 49.88368 49.91776 49.92104 163.35186 163.35531 189.17829 189.18470 189.20465 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 -0.186144 -0.126466 -0.165956 0.015496 0.055738 -0.132792 -0.146040 -0.185891 -0.081417 -0.200208 -0.100018 1.141483 0.405758 -0.646728 -0.419694 -0.548204 -0.496918 -0.746820 -0.013324 0.263142 0.257138 0.202923 -0.107403 -0.336020 -0.336327 -0.343555 -0.319480 0.146662 0.141285 0.149782 0.161671 0.140953 0.148956 0.156036 0.140792 0.191639 0.173283 0.166247 0.171307 0.191705 0.164285 0.163477 0.190238 0.173816 0.171714 0.162978 0.190901 -0.00000 0.5519 -1.6524 0.9930 2.0053 -159.2567 -191.8125 -192.6211 -2.5605 2.6589 0.9520 21.9735 -10.5824 -11.3910 -2.5605 2.6589 0.9520 -66.6801 -90.8725 19.4278 -3.9190 -71.4861 31.4072 81.2770 -25.3829 -3.5920 58.2094 -18516.6153 -5091.8356 -1418.1638 -216.1253 281.0006 129.4287 -11.2221 -19.9050 4.2688 -4133.5637 -3636.2760 -1090.6704 84.0028 -86.7405 -123.4214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction Temephos CONF303 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2950.964093 RMSD=3.799e-10 Dipole=0.1073621,0.6754709,-0.3932172 Quadrupole=14.2529134,-7.7050878,-6.5478256,3.1279858,-6.7683933,-0.0081728 PG=C01[X(C16H20O6P2S3)] 0 0.1033853598 -3.7305726751 -0.1925148993 0 -4.095349709 1.139079322 2.8287535188 0 3.3399046481 2.5551081262 -1.2360382237 0 -4.830834209 1.0660060505 1.0391664367 0 4.84749609 1.3661974308 -0.9796113414 0 -4.8025534891 -0.380407203 0.3005470835 0 4.6397456599 0.1343188566 0.0544964966 0 -4.1431672301 1.9816912295 -0.0834664496 0 -6.378921791 1.4481099152 0.8615574572 0 5.3981628892 0.5823421885 -2.2665944835 0 6.1976331908 2.0078167687 -0.3956929742 0 -1.3513275429 -2.6908769572 -0.0421175974 0 1.4252131864 -2.51761755 -0.1293293355 0 -3.6347767433 -1.1380194199 0.19583081 0 3.5538463028 -0.7418123511 -0.0304084318 0 -2.2893562983 -2.972047705 0.9537602877 0 2.5528047589 -2.7266040537 -0.9293338786 0 -1.5734473341 -1.6286175341 -0.926672178 0 1.3782219119 -1.4114016407 0.7266441118 0 -3.4421452998 -2.1973588353 1.0701821152 0 3.627835841 -1.8426699046 -0.8733474216 0 -2.7115487205 -0.8418493734 -0.8034527485 0 2.4387480629 -0.5138881312 0.7670440915 0 -3.7862267835 3.3584872606 0.1660583279 0 -7.3970884442 0.8808907938 1.7129824792 0 5.619505287 1.2518922352 -3.5258582026 0 6.1845640314 2.8492026084 0.7768786339 0 -2.1109006666 -3.7835869342 1.6487239982 0 2.5882637749 -3.5741227784 -1.6038230907 0 -0.8481904664 -1.4118736858 -1.7013261004 0 0.5085434552 -1.2427374443 1.3493426408 0 -4.1734320153 -2.3886609505 1.8447234596 0 4.5064631299 -1.9816269595 -1.4900852198 0 -2.8959815938 -0.0050409586 -1.4646549155 0 2.4111396511 0.3580448509 1.4077314814 0 -3.1786318864 3.4362693666 1.0697939115 0 -4.6874265216 3.9677395609 0.2630710587 0 -3.2124688123 3.6773006007 -0.7018380849 0 -7.4966668522 -0.1888629597 1.5158013595 0 -7.1523864564 1.0501705402 2.7638028671 0 -8.3211659546 1.393659203 1.4536047806 0 5.8530086738 0.4666787439 -4.2422667695 0 4.7206926218 1.7898794322 -3.834161274 0 6.46174835 1.9420938583 -3.4410601453 0 5.9171935826 2.260263969 1.6571264614 0 7.1981310097 3.2315509858 0.8801649081 0 5.4805778309 3.6739057711 0.6459611819 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:.1034,-3.7306,-.1925;-4.0953,1.1391,2.8288;3.3399,2.5551,-1.236;-4.8308,1.066,1.0392;4.8475,1.3662,-.9796;-4.8026,-.3804,.3005;4.6397,.1343,.0545;-4.1432,1.9817,-.0835;-6.3789,1.4481,.8616;5.3982,.5823,-2.2666;6.1976,2.0078,-.3957;-1.3513,-2.6909,-.0421;1.4252,-2.5176,-.1293;-3.6348,-1.138,.1958;3.5538,-.7418,-.0304;-2.2894,-2.972,.9538;2.5528,-2.7266,-.9293;-1.5734,-1.6286,-.9267;1.3782,-1.4114,.7266;-3.4421,-2.1974,1.0702;3.6278,-1.8427,-.8733;-2.7115,-.8418,-.8035;2.4387,-.5139,.767;-3.7862,3.3585,.1661;-7.3971,.8809,1.713;5.6195,1.2519,-3.5259;6.1846,2.8492,.7769;-2.1109,-3.7836,1.6487;2.5883,-3.5741,-1.6038;-.8482,-1.4119,-1.7013;.5085,-1.2427,1.3493;-4.1734,-2.3887,1.8447;4.5065,-1.9816,-1.4901;-2.896,-.005,-1.4647;2.4111,.358,1.4077;-3.1786,3.4363,1.0698;-4.6874,3.9677,.2631;-3.2125,3.6773,-.7018;-7.4967,-.1889,1.5158;-7.1524,1.0502,2.7638;-8.3212,1.3937,1.4536;5.853,.4667,-4.2423;4.7207,1.7899,-3.8342;6.4617,1.9421,-3.4411;5.9172,2.2603,1.6571;7.1981,3.2316,.8802;5.4806,3.6739,.646; oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/gas/CONF303/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 CONF303 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 3309.6456884026 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 -0.0528430175 0.000000 7.104291 0.000000 7.146592 8.591314 0.000000 6.990760 1.936207 8.611327 0.000000 7.007366 9.722639 1.937033 9.891191 0.000000 5.961120 3.033283 8.790789 1.624337 9.890040 0.000000 5.964643 9.219975 3.035669 9.567105 1.621747 9.459519 0.000000 7.118642 3.032047 7.592996 1.603643 9.056155 2.482290 8.976156 0.000000 8.363619 3.029862 10.004046 1.604408 11.376690 2.478537 11.126025 2.485232 0.000000 7.137066 10.788851 3.031547 10.760779 1.604365 10.562751 2.482617 9.887427 12.216162 0.000000 8.373186 10.821149 3.028584 11.161224 1.604838 11.277964 2.477837 10.345546 12.651628 2.484231 0.000000 1.794373 5.517257 7.138170 5.233575 7.467541 4.167331 6.624502 5.443250 6.574538 7.824186 8.898851 0.000000 1.795127 7.252469 5.533841 7.303826 5.245857 6.598298 4.171304 7.159102 8.809845 5.473754 6.582287 2.783308 0.000000 4.565742 3.511351 8.020949 2.645656 8.921980 1.395939 8.372965 3.173179 3.829045 9.519306 10.340332 2.771665 5.254761 0.000000 4.567784 8.379902 3.516959 8.643788 2.649193 8.370756 1.397853 8.164821 10.210350 3.186756 3.831906 5.278231 2.773869 7.203087 0.000000 2.759442 4.866064 8.187383 4.772031 8.572803 3.668712 7.646610 5.389989 6.022528 9.061033 9.932224 1.396685 3.895846 2.397556 6.331315 0.000000 2.747819 8.559479 5.348839 8.530944 4.692458 7.817835 3.675340 8.229191 10.020542 4.564368 5.998690 4.003833 1.398265 6.486583 2.397822 5.201232 0.000000 2.787287 5.303146 6.460673 4.662198 7.085212 3.673040 6.532565 4.510963 5.979682 7.435528 8.596237 1.400060 3.227699 2.397870 5.280043 2.419371 4.269840 0.000000 2.801538 6.394044 4.840818 6.692354 4.760486 6.280644 3.671317 6.531087 8.268512 5.393924 6.014767 3.111027 1.399504 5.048431 2.398921 3.992284 2.419022 3.390131 0.000000 4.063980 3.827671 8.596557 3.546684 9.253040 2.396740 8.472621 4.391674 4.685896 9.849460 10.618739 2.419151 5.023203 1.387010 7.230063 1.393779 6.341734 2.793372 4.896089 0.000000 4.055794 9.068846 4.422092 9.146978 3.434486 8.636417 2.406936 8.697019 10.675876 3.309967 4.653844 5.118834 2.420881 7.374633 1.388491 6.294996 1.392898 5.205959 2.794052 7.340827 0.000000 4.079439 4.362557 6.953168 3.395074 7.876907 2.409159 7.465287 3.246582 4.633120 8.362806 9.362713 2.418416 4.513916 1.392348 6.313698 2.793526 5.592992 1.389051 4.403613 2.425219 6.418280 0.000000 4.089221 7.048218 3.774011 7.444256 3.519601 7.257540 2.402558 7.090338 9.033807 4.377536 4.673347 4.445075 2.417782 6.132172 1.389721 5.332202 2.790487 4.495443 1.389920 6.124612 2.422906 5.394402 0.000000 8.093975 3.480126 7.307054 2.666269 8.934369 3.876898 9.022456 1.444035 3.294742 9.898373 10.090458 6.524330 7.859705 4.499155 8.409978 6.552615 8.855029 5.564321 7.052491 5.639438 9.115960 4.442715 7.355732 0.000000 9.008531 3.494722 11.259785 2.659691 12.546531 3.212080 12.173468 3.876467 1.443373 13.403157 13.803367 7.238033 9.632081 4.531306 11.206942 6.442863 10.908539 6.868785 9.123242 5.052760 11.647139 5.590578 9.979173 4.644328 0.000000 8.146393 11.609144 3.483996 11.405420 2.663163 11.221635 3.876576 10.377497 12.776939 1.443272 3.271634 8.733521 6.583137 10.256919 4.523270 10.022911 5.654646 8.172617 6.570038 10.730071 4.536395 9.011199 5.627096 10.321617 14.036196 0.000000 9.011876 10.621268 3.497201 11.161881 2.659382 11.461851 3.206071 10.399750 12.641654 3.875540 1.443269 9.388977 7.230172 10.613906 4.524133 10.282294 6.869531 9.118097 6.423099 10.873240 5.592296 9.760232 5.034045 10.002457 13.755429 4.624309 0.000000 2.880284 5.437201 8.843765 5.593581 9.046972 4.543590 7.966353 6.353662 6.797521 9.527701 10.332073 2.151723 4.155509 3.381142 6.645392 1.083244 5.432655 3.400796 4.318735 2.150126 6.562096 3.876567 5.671648 7.484266 7.050196 10.577879 10.656864 0.000000 2.861973 9.302295 6.186089 9.141072 5.468138 8.273489 4.550949 8.859499 10.569359 5.060731 6.756121 4.328906 2.154767 6.920953 3.380823 5.540298 1.083735 4.643637 3.401859 6.738814 2.147611 6.016139 3.874068 9.582677 11.426093 6.014405 7.736939 5.718836 0.000000 2.925470 6.129684 5.787364 5.432462 6.378040 4.550649 5.965825 4.999062 6.733266 6.581288 7.939937 2.154523 2.976946 3.382198 4.755931 3.400086 3.727098 1.083081 3.294230 3.876448 4.572302 2.145509 4.207516 5.905550 7.733197 7.228807 8.588242 4.294449 4.061286 0.000000 2.954793 5.390505 5.396706 5.825415 5.572888 5.481910 4.543098 5.838518 7.410518 6.349354 6.780634 2.737223 2.156867 4.302169 3.380608 3.312890 3.401945 3.108671 1.082840 4.073963 3.876887 3.894128 2.143824 6.404411 8.193964 7.490840 7.020605 3.661562 4.299044 3.343040 0.000000 4.923640 3.663245 9.506954 3.607745 10.171183 2.610241 9.340366 4.776904 4.533388 10.832600 11.485098 3.408193 5.937874 2.138481 8.120287 2.164231 7.283671 3.875335 5.746825 1.082262 8.279239 3.397435 6.956802 5.999796 4.593396 11.747272 11.656054 2.497653 7.682338 4.958408 4.845558 0.000000 4.912188 10.118417 4.691201 10.142500 3.403647 9.613951 2.623113 9.617826 11.652679 2.823479 4.469162 6.075636 3.410725 8.356660 2.138989 7.289477 2.164766 6.116156 3.876202 8.353555 1.082433 7.339636 3.394751 10.001417 12.654967 3.979809 5.593931 7.542459 2.495690 5.389022 4.958999 9.307374 0.000000 4.949154 4.602266 6.744843 3.340646 7.878896 2.625234 7.688591 2.722179 4.433259 8.353500 9.374866 3.409294 5.173863 2.141652 6.648321 3.875546 6.114143 2.162065 5.004843 3.395578 6.803434 1.082336 5.805062 3.842536 5.580521 8.851099 9.778931 4.958517 6.544819 2.495724 4.587076 4.273817 7.661836 0.000000 4.960173 6.705499 3.560788 7.285824 3.556910 7.335430 2.616865 6.915117 8.874217 4.740600 4.506842 5.055111 3.406470 6.345078 2.140960 5.778431 3.872596 5.027246 2.159106 6.395700 3.395116 5.707102 1.082363 6.996553 9.826896 5.952552 4.565367 6.136778 4.956085 4.839637 2.487124 7.147863 4.273381 6.045492 0.000000 7.983025 3.035028 6.970267 2.889439 8.538383 4.218517 8.547557 2.091921 3.773327 9.635237 9.597003 6.489785 7.621158 4.679316 7.999567 6.470765 8.650254 5.675876 6.662025 5.639788 8.830119 4.693562 6.873890 1.091769 4.973834 10.163599 9.386154 7.321307 9.463134 6.050996 5.963767 5.959862 9.745115 4.283216 6.390244 0.000000 9.078736 3.864531 8.287394 3.007149 9.961277 4.349832 10.086365 2.088228 3.093198 10.935229 11.079702 7.453849 8.920661 5.213575 9.496557 7.374852 9.932624 6.513952 8.120477 6.341182 10.207639 5.307891 8.433347 1.092136 4.355818 11.312146 10.941449 8.285022 10.644278 6.894841 7.438223 6.570361 11.090362 4.687995 8.045482 1.791570 0.000000 8.132090 4.437017 6.669204 3.531156 8.389362 4.471928 8.647661 2.030683 4.176113 9.282791 9.561952 6.667291 7.759695 4.916448 8.109402 6.914259 8.619752 5.557851 7.000707 6.140393 8.791431 4.547963 7.187484 1.088156 5.582321 9.584439 9.548643 7.899585 9.329803 5.699867 6.500773 6.648633 9.603474 3.773817 6.862413 1.788273 1.786310 0.000000 8.557035 3.880236 11.512310 2.984718 12.689510 2.961719 12.228343 4.302897 2.087359 13.460234 14.000467 6.815598 9.366403 4.190157 11.171856 5.931112 10.649446 6.566818 8.993388 4.546623 11.497725 5.357489 9.968889 5.307812 1.092323 14.125441 14.033956 6.476588 11.085931 7.486515 8.075999 3.998899 12.502979 5.484817 9.923478 5.655611 5.170929 6.182192 0.000000 9.178319 3.059019 11.329243 2.892097 12.574188 3.692682 12.133981 4.246183 2.091684 13.529229 13.752183 7.451236 9.730084 4.874037 11.209025 6.565330 11.049616 7.205559 9.109371 5.213510 11.739275 6.002174 9.920846 4.838144 1.092135 14.238039 13.603626 7.072849 11.633594 8.108139 8.120836 4.641599 12.775607 6.091823 9.683956 4.934963 4.565293 5.868171 1.791994 0.000000 9.997026 4.451221 12.023465 3.530089 13.391600 4.105787 13.096896 4.490439 2.031206 14.237911 14.648980 8.215794 10.620531 5.472991 12.156416 7.462705 11.870055 7.767341 10.122992 6.070195 12.596316 6.446675 10.949240 5.107250 1.088176 14.803968 14.594272 8.087604 12.371030 8.583121 9.215488 5.626954 13.586977 6.317058 10.782253 5.546641 4.609482 5.996644 1.785509 1.789036 0.000000 8.189968 12.223800 4.440117 11.933031 3.530596 11.614462 4.477125 10.932265 13.290310 2.030651 4.158125 8.917055 6.740004 10.596690 4.948368 10.252885 5.662502 8.398552 6.945573 11.032638 4.651247 9.321445 6.141000 10.986844 14.532778 1.088267 5.565804 10.779257 5.826493 7.408874 7.921585 12.072031 3.921975 9.191435 6.616702 10.890684 11.985669 10.248200 14.553313 14.783970 15.303904 0.000000 8.065761 11.069805 3.040131 10.747324 2.888605 10.606516 4.227185 9.626656 12.056866 2.091501 3.748588 8.445484 6.568142 9.727656 4.715881 9.733495 5.791061 7.730188 6.497789 10.323884 4.812086 8.446858 5.629006 9.530476 13.358057 1.091946 4.952451 10.382496 6.188229 6.768506 7.335372 11.349687 4.445767 8.176187 5.904373 9.442389 10.490143 8.735494 13.483375 13.603320 14.078620 1.788729 0.000000 9.119264 12.304784 3.870893 12.180410 2.999366 12.094550 4.336665 11.123814 13.551360 2.087944 3.057505 9.698525 7.498218 11.164851 5.224155 10.956508 6.586756 9.145299 7.379562 11.643603 5.380395 9.942670 6.318585 10.956207 14.824226 1.092219 4.323272 11.496940 6.986270 8.228668 8.278391 12.641282 4.798440 9.760360 6.513634 10.747897 11.921742 10.203174 14.964919 14.988013 15.581819 1.785874 1.791361 0.000000 8.550536 10.143017 3.885840 10.831816 2.982615 11.123238 2.952954 10.213625 12.348562 4.298884 2.087210 8.957267 6.796872 10.243234 4.176799 9.758036 6.548110 8.826614 5.911784 10.383262 5.336527 9.493827 4.537373 9.878550 13.385660 5.288550 1.092324 10.048806 7.466970 8.398465 6.451298 11.111634 5.467060 9.620249 3.996630 9.190320 10.831289 9.535378 13.636343 13.172053 14.266160 6.166353 5.639780 5.137050 0.000000 9.997861 11.649813 4.452168 12.223374 3.530410 12.545861 4.101208 11.450580 13.693698 4.490021 2.031338 10.441216 8.209665 11.700998 5.467867 11.335893 7.768716 10.189528 7.446605 11.946742 6.447444 10.845686 6.057461 11.008278 14.806742 5.081747 1.088199 11.681649 8.587099 9.642032 8.061635 12.721226 6.327747 10.856556 5.608088 10.380514 11.924314 10.539545 15.101005 14.637072 15.638263 5.974377 5.517335 4.569239 1.785460 0.000000 9.189317 10.143388 3.062044 10.643353 2.892887 11.058913 3.685852 9.798578 12.068487 4.248239 2.091665 9.362630 7.441910 10.317312 4.865011 10.229140 7.212485 8.963772 6.534232 10.689560 6.014446 9.465927 5.177355 9.284582 13.220203 4.825922 1.092186 10.688792 8.121633 8.451522 7.027749 11.462620 6.123450 9.389148 4.582213 8.672832 10.179453 8.796910 13.567847 13.075207 14.012136 5.858309 4.919195 4.545945 1.792058 1.788999 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:-.0341,3.8094,.0182;-4.55,-1.352,-1.8358;3.6259,-2.2985,.6278;-4.8979,-1.2117,.0637;4.9921,-1.0732,.008;-4.7805,.2711,.7163;4.5182,.0956,-1.0116;-3.9508,-2.0438,1.0548;-6.3562,-1.6373,.5801;5.764,-.2052,1.1147;6.2177,-1.6973,-.819;-1.4403,2.7138,.2231;1.2981,2.6411,-.2695;-3.6516,1.0729,.5395;3.4361,.937,-.7378;-2.5773,2.9105,-.5639;2.5574,2.93,.2649;-1.4252,1.6918,1.1799;1.1227,1.4911,-1.0475;-3.6933,2.0916,-.401;3.6354,2.0819,.022;-2.5277,.8609,1.3336;2.1903,.6297,-1.2716;-3.5929,-3.4185,.7957;-7.554,-1.1503,-.0613;6.2731,-.8006,2.3268;5.9975,-2.5982,-1.9248;-2.5843,3.6906,-1.3154;2.6952,3.812,.8794;-.5452,1.5406,1.7929;.1505,1.2605,-1.465;-4.578,2.2172,-1.0115;4.6164,2.2828,.4331;-2.5324,.0536,2.0545;2.0683,-.2746,-1.8536;-3.1846,-3.5221,-.2116;-4.4664,-4.0627,.9174;-2.8368,-3.672,1.5361;-7.6578,-.0759,.1058;-7.5269,-1.3653,-1.1318;-8.3797,-1.6805,.409;6.6159,.0282,2.9431;5.4835,-1.3526,2.8407;7.109,-1.4648,2.0964;5.5262,-2.0653,-2.7537;6.9831,-2.9503,-2.2228;5.3739,-3.4388,-1.6128; 0.2162498 0.0557214 0.0482173 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= 1.03D-06 NBF= 754 NBsUse= 753 1.00D-06 EigRej= 8.46D-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= 751 751 751 751 751 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.96409300104 -2950.96409300097 0.000000000078 -2950.96409300 2 2.943986867880e+03 -1.359283044828e+04 4.388286642012e+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 4.1866 296.14 0.0499 0.000 121 122 0.66721 121 123 -0.19438 -2950.81023789 2 Singlet-A 4.2884 289.12 0.1500 0.000 121 122 0.18553 121 123 0.65352 121 124 -0.12621 3 Singlet-A 4.4810 276.69 0.0899 0.000 121 123 0.10886 121 124 0.65697 121 125 -0.13092 4 Singlet-A 4.7010 263.74 0.0363 0.000 116 122 -0.10030 121 124 0.12158 121 125 0.65543 5 Singlet-A 5.1665 239.98 0.0304 0.000 116 123 -0.11836 118 122 0.10047 118 123 0.10106 119 122 0.59926 119 124 -0.16687 120 122 0.19299 6 Singlet-A 5.2402 236.60 0.0090 0.000 117 122 0.39491 117 124 -0.12044 118 122 0.52465 118 124 -0.11415 7 Singlet-A 5.2628 235.58 0.0011 0.000 119 122 -0.15963 120 122 0.55420 120 124 0.31239 121 126 -0.11469 8 Singlet-A 5.2739 235.09 0.0047 0.000 120 122 0.13949 121 126 0.63893 121 130 -0.10160 121 131 -0.14233 9 Singlet-A 5.2957 234.12 0.0025 0.000 114 122 -0.11357 116 123 0.11451 117 123 -0.12791 118 123 -0.12515 119 123 0.51968 119 125 -0.14178 120 122 -0.10770 120 123 0.27898 121 126 0.11151 10 Singlet-A 5.3186 233.11 0.0042 0.000 116 122 0.10030 117 122 0.30271 117 123 0.11035 118 122 -0.18740 118 123 0.35727 118 124 -0.10967 119 123 0.33788 120 123 -0.15647 PT58130.800S 2024-01-15T20:09:04.000 -88.85924 -88.81280 -88.81229 -77.21118 -77.21060 -19.17618 -19.17502 -19.16991 -19.16966 -19.16916 -19.16855 -10.25265 -10.24897 -10.24017 -10.23987 -10.23949 -10.23939 -10.21683 -10.21664 -10.19351 -10.19288 -10.19111 -10.19039 -10.18995 -10.18943 -10.18854 -10.18808 -7.94525 -7.90073 -7.90024 -6.69153 -6.69094 -5.90932 -5.90536 -5.89900 -5.86512 -5.86463 -5.85734 -5.85726 -5.85685 -5.85677 -4.85391 -4.85356 -4.85332 -4.85300 -4.85163 -4.85104 -1.11515 -1.11433 -1.06425 -1.06316 -1.05430 -1.05386 -0.88498 -0.87373 -0.81089 -0.78196 -0.76963 -0.76896 -0.76710 -0.74921 -0.71798 -0.71752 -0.71536 -0.71528 -0.70208 -0.64296 -0.63605 -0.63199 -0.61798 -0.58584 -0.58101 -0.55482 -0.55399 -0.53745 -0.53711 -0.51263 -0.49769 -0.49509 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0.18107 0.18221 0.18297 0.18498 0.19494 0.19541 0.19724 0.20029 0.20355 0.20556 0.20841 0.21185 0.21284 0.21468 0.21619 0.21761 0.21817 0.22238 0.22351 0.22863 0.23119 0.23251 0.23520 0.23756 0.23890 0.24207 0.24338 0.24749 0.25031 0.25170 0.25617 0.25775 0.26116 0.26329 0.26749 0.27215 0.27285 0.27418 0.27553 0.27860 0.28004 0.28204 0.28580 0.28720 0.29026 0.29288 0.29498 0.29596 0.29854 0.30113 0.30284 0.30527 0.31224 0.31498 0.31943 0.32298 0.32451 0.32758 0.32799 0.32936 0.33479 0.33685 0.33973 0.34335 0.34837 0.34922 0.35643 0.35700 0.36097 0.36599 0.36677 0.37328 0.37375 0.37797 0.38052 0.38286 0.38817 0.39053 0.39360 0.39858 0.40330 0.40366 0.40637 0.41158 0.41591 0.41674 0.41990 0.42661 0.42760 0.43564 0.44373 0.44561 0.45161 0.45278 0.46101 0.46810 0.47212 0.47824 0.47945 0.49885 0.50461 0.50997 0.51647 0.51986 0.52506 0.53002 0.53654 0.53837 0.54016 0.54285 0.54730 0.55002 0.55887 0.56987 0.57130 0.57858 0.58416 0.58730 0.59036 0.59871 0.60553 0.60941 0.61161 0.61767 0.61881 0.62153 0.62448 0.63038 0.63474 0.63746 0.64630 0.65213 0.65502 0.65673 0.66208 0.67109 0.67171 0.67685 0.68409 0.68715 0.68908 0.69207 0.69839 0.70134 0.70555 0.71170 0.71466 0.71644 0.72029 0.72504 0.72910 0.73617 0.73668 0.74254 0.75535 0.76011 0.76799 0.77712 0.77728 0.78521 0.78958 0.80468 0.81576 0.82205 0.83195 0.83834 0.83970 0.84607 0.84759 0.85250 0.85309 0.85650 0.86546 0.86928 0.86969 0.87662 0.87964 0.88367 0.88922 0.89326 0.89524 0.90259 0.90585 0.91215 0.91844 0.93398 0.93768 0.94070 0.94789 0.95379 0.95994 0.96641 0.97597 0.97633 0.98016 0.98518 0.99097 0.99758 1.00709 1.01384 1.01597 1.01875 1.02536 1.03284 1.03736 1.04501 1.05250 1.05299 1.06163 1.06582 1.06992 1.07689 1.07866 1.08888 1.09053 1.09569 1.10580 1.12000 1.12297 1.12619 1.13021 1.13853 1.15547 1.15713 1.16484 1.16877 1.18066 1.18225 1.19091 1.19595 1.21429 1.24098 1.25024 1.25740 1.26098 1.26576 1.26852 1.27953 1.28617 1.30689 1.31380 1.31867 1.32257 1.33698 1.33965 1.36489 1.36825 1.38799 1.40022 1.42700 1.42868 1.43087 1.43175 1.43935 1.44390 1.45791 1.46460 1.50235 1.50866 1.51210 1.51582 1.52788 1.53144 1.53287 1.53584 1.54205 1.54538 1.54755 1.55131 1.56220 1.56299 1.56408 1.56772 1.57468 1.57586 1.57836 1.58009 1.60754 1.61640 1.62986 1.63473 1.63820 1.64457 1.64856 1.66061 1.66232 1.66635 1.67248 1.67611 1.68092 1.68315 1.68455 1.69448 1.69710 1.69938 1.70518 1.70701 1.73174 1.73939 1.74585 1.75064 1.75615 1.76805 1.77580 1.77674 1.78427 1.78693 1.79896 1.80451 1.82162 1.82691 1.84259 1.86181 1.86622 1.86878 1.87251 1.88234 1.88612 1.90545 1.91292 1.91423 1.91845 1.92374 1.93288 1.93501 1.94654 1.95911 1.96223 1.96788 1.97172 1.97709 1.98322 1.99369 1.99537 1.99752 2.00410 2.00841 2.02053 2.04624 2.06024 2.07169 2.07454 2.08980 2.09688 2.11125 2.11402 2.11730 2.12024 2.12473 2.12600 2.14808 2.16674 2.16745 2.17247 2.17638 2.18755 2.23124 2.23855 2.24977 2.25660 2.31858 2.32426 2.35114 2.36681 2.40407 2.40841 2.41914 2.42096 2.42272 2.42787 2.43189 2.43995 2.46724 2.46882 2.47966 2.48140 2.48653 2.48843 2.49357 2.49437 2.53604 2.53787 2.55412 2.56719 2.60233 2.60910 2.61941 2.62090 2.62770 2.63157 2.64983 2.65356 2.66754 2.67339 2.68352 2.69052 2.69589 2.70589 2.72325 2.73124 2.73459 2.75109 2.76531 2.76796 2.77004 2.77302 2.77835 2.78983 2.79457 2.81111 2.81778 2.82673 2.83921 2.84817 2.87378 2.87585 2.87741 2.88334 2.89178 2.89842 2.90035 2.92872 2.93244 2.94726 2.95381 2.96061 2.96404 2.97451 2.98829 2.99504 3.00742 3.01860 3.01915 3.02267 3.03469 3.03556 3.07245 3.07813 3.09266 3.09339 3.10261 3.10310 3.12688 3.13877 3.16135 3.16381 3.20706 3.24205 3.24331 3.25690 3.29792 3.30042 3.34918 3.36255 3.39990 3.40178 3.41094 3.41243 3.44108 3.44875 3.50417 3.51065 3.60738 3.61712 3.63721 3.63910 3.76912 3.77021 3.77288 3.77296 3.79470 3.79565 3.80233 3.80382 3.81132 3.81626 3.97826 3.98323 4.00004 4.00032 4.01622 4.01859 4.14120 4.14249 4.14435 4.14717 4.15968 4.16889 4.83331 4.83601 5.01071 5.01261 5.02342 5.02772 5.05422 5.05748 5.09469 5.09523 5.10614 5.10879 5.16192 5.16319 5.44553 5.44589 5.49958 5.50011 5.63585 5.63983 7.23675 7.23981 7.97940 7.98526 8.02644 13.95378 13.95654 13.98504 13.99109 14.00880 14.01062 17.37950 17.37987 17.39247 17.39650 17.41169 17.49727 17.50171 17.56428 17.59051 23.55965 23.59172 23.89252 23.89310 23.89823 23.90157 23.92471 23.92808 23.95344 23.95917 24.03931 24.04127 24.09258 24.09733 24.17886 24.18171 49.87589 49.87700 49.88242 49.88368 49.91776 49.92104 163.35186 163.35531 189.17829 189.18470 189.20465 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 -0.186144 -0.126466 -0.165956 0.015496 0.055738 -0.132792 -0.146040 -0.185891 -0.081417 -0.200208 -0.100018 1.141483 0.405758 -0.646728 -0.419694 -0.548204 -0.496918 -0.746820 -0.013324 0.263142 0.257138 0.202923 -0.107403 -0.336020 -0.336327 -0.343555 -0.319480 0.146662 0.141285 0.149782 0.161671 0.140953 0.148956 0.156036 0.140792 0.191639 0.173283 0.166247 0.171307 0.191705 0.164285 0.163477 0.190238 0.173816 0.171714 0.162978 0.190901 -0.00000 0.5519 -1.6524 0.9930 2.0053 -159.2567 -191.8125 -192.6211 -2.5605 2.6589 0.9520 21.9735 -10.5824 -11.3910 -2.5605 2.6589 0.9520 -66.6801 -90.8725 19.4278 -3.9190 -71.4861 31.4072 81.2770 -25.3829 -3.5920 58.2094 -18516.6153 -5091.8356 -1418.1638 -216.1253 281.0006 129.4287 -11.2221 -19.9050 4.2688 -4133.5637 -3636.2760 -1090.6704 84.0028 -86.7405 -123.4214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum Temephos CONF303 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2950.964093 RMSD=3.681e-10 PG=C01 [X(C16H20O6P2S3)] 0 0.1033853598 -3.7305726751 -0.1925148993 0 -4.095349709 1.139079322 2.8287535188 0 3.3399046481 2.5551081262 -1.2360382237 0 -4.830834209 1.0660060505 1.0391664367 0 4.84749609 1.3661974308 -0.9796113414 0 -4.8025534891 -0.380407203 0.3005470835 0 4.6397456599 0.1343188566 0.0544964966 0 -4.1431672301 1.9816912295 -0.0834664496 0 -6.378921791 1.4481099152 0.8615574572 0 5.3981628892 0.5823421885 -2.2665944835 0 6.1976331908 2.0078167687 -0.3956929742 0 -1.3513275429 -2.6908769572 -0.0421175974 0 1.4252131864 -2.51761755 -0.1293293355 0 -3.6347767433 -1.1380194199 0.19583081 0 3.5538463028 -0.7418123511 -0.0304084318 0 -2.2893562983 -2.972047705 0.9537602877 0 2.5528047589 -2.7266040537 -0.9293338786 0 -1.5734473341 -1.6286175341 -0.926672178 0 1.3782219119 -1.4114016407 0.7266441118 0 -3.4421452998 -2.1973588353 1.0701821152 0 3.627835841 -1.8426699046 -0.8733474216 0 -2.7115487205 -0.8418493734 -0.8034527485 0 2.4387480629 -0.5138881312 0.7670440915 0 -3.7862267835 3.3584872606 0.1660583279 0 -7.3970884442 0.8808907938 1.7129824792 0 5.619505287 1.2518922352 -3.5258582026 0 6.1845640314 2.8492026084 0.7768786339 0 -2.1109006666 -3.7835869342 1.6487239982 0 2.5882637749 -3.5741227784 -1.6038230907 0 -0.8481904664 -1.4118736858 -1.7013261004 0 0.5085434552 -1.2427374443 1.3493426408 0 -4.1734320153 -2.3886609505 1.8447234596 0 4.5064631299 -1.9816269595 -1.4900852198 0 -2.8959815938 -0.0050409586 -1.4646549155 0 2.4111396511 0.3580448509 1.4077314814 0 -3.1786318864 3.4362693666 1.0697939115 0 -4.6874265216 3.9677395609 0.2630710587 0 -3.2124688123 3.6773006007 -0.7018380849 0 -7.4966668522 -0.1888629597 1.5158013595 0 -7.1523864564 1.0501705402 2.7638028671 0 -8.3211659546 1.393659203 1.4536047806 0 5.8530086738 0.4666787439 -4.2422667695 0 4.7206926218 1.7898794322 -3.834161274 0 6.46174835 1.9420938583 -3.4410601453 0 5.9171935826 2.260263969 1.6571264614 0 7.1981310097 3.2315509858 0.8801649081 0 5.4805778309 3.6739057711 0.6459611819 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:.1034,-3.7306,-.1925;-4.0953,1.1391,2.8288;3.3399,2.5551,-1.236;-4.8308,1.066,1.0392;4.8475,1.3662,-.9796;-4.8026,-.3804,.3005;4.6397,.1343,.0545;-4.1432,1.9817,-.0835;-6.3789,1.4481,.8616;5.3982,.5823,-2.2666;6.1976,2.0078,-.3957;-1.3513,-2.6909,-.0421;1.4252,-2.5176,-.1293;-3.6348,-1.138,.1958;3.5538,-.7418,-.0304;-2.2894,-2.972,.9538;2.5528,-2.7266,-.9293;-1.5734,-1.6286,-.9267;1.3782,-1.4114,.7266;-3.4421,-2.1974,1.0702;3.6278,-1.8427,-.8733;-2.7115,-.8418,-.8035;2.4387,-.5139,.767;-3.7862,3.3585,.1661;-7.3971,.8809,1.713;5.6195,1.2519,-3.5259;6.1846,2.8492,.7769;-2.1109,-3.7836,1.6487;2.5883,-3.5741,-1.6038;-.8482,-1.4119,-1.7013;.5085,-1.2427,1.3493;-4.1734,-2.3887,1.8447;4.5065,-1.9816,-1.4901;-2.896,-.005,-1.4647;2.4111,.358,1.4077;-3.1786,3.4363,1.0698;-4.6874,3.9677,.2631;-3.2125,3.6773,-.7018;-7.4967,-.1889,1.5158;-7.1524,1.0502,2.7638;-8.3212,1.3937,1.4536;5.853,.4667,-4.2423;4.7207,1.7899,-3.8342;6.4617,1.9421,-3.4411;5.9172,2.2603,1.6571;7.1981,3.2316,.8802;5.4806,3.6739,.646; oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/gas/CONF303/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 CONF303 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 3309.6456884026 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 -0.0528430175 0.000000 7.104291 0.000000 7.146592 8.591314 0.000000 6.990760 1.936207 8.611327 0.000000 7.007366 9.722639 1.937033 9.891191 0.000000 5.961120 3.033283 8.790789 1.624337 9.890040 0.000000 5.964643 9.219975 3.035669 9.567105 1.621747 9.459519 0.000000 7.118642 3.032047 7.592996 1.603643 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8.672832 10.179453 8.796910 13.567847 13.075207 14.012136 5.858309 4.919195 4.545945 1.792058 1.788999 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:-.0341,3.8094,.0182;-4.55,-1.352,-1.8358;3.6259,-2.2985,.6278;-4.8979,-1.2117,.0637;4.9921,-1.0732,.008;-4.7805,.2711,.7163;4.5182,.0956,-1.0116;-3.9508,-2.0438,1.0548;-6.3562,-1.6373,.5801;5.764,-.2052,1.1147;6.2177,-1.6973,-.819;-1.4403,2.7138,.2231;1.2981,2.6411,-.2695;-3.6516,1.0729,.5395;3.4361,.937,-.7378;-2.5773,2.9105,-.5639;2.5574,2.93,.2649;-1.4252,1.6918,1.1799;1.1227,1.4911,-1.0475;-3.6933,2.0916,-.401;3.6354,2.0819,.022;-2.5277,.8609,1.3336;2.1903,.6297,-1.2716;-3.5929,-3.4185,.7957;-7.554,-1.1503,-.0613;6.2731,-.8006,2.3268;5.9975,-2.5982,-1.9248;-2.5843,3.6906,-1.3154;2.6952,3.812,.8794;-.5452,1.5406,1.7929;.1505,1.2605,-1.465;-4.578,2.2172,-1.0115;4.6164,2.2828,.4331;-2.5324,.0536,2.0545;2.0683,-.2746,-1.8536;-3.1846,-3.5221,-.2116;-4.4664,-4.0627,.9174;-2.8368,-3.672,1.5361;-7.6578,-.0759,.1058;-7.5269,-1.3653,-1.1318;-8.3797,-1.6805,.409;6.6159,.0282,2.9431;5.4835,-1.3526,2.8407;7.109,-1.4648,2.0964;5.5262,-2.0653,-2.7537;6.9831,-2.9503,-2.2228;5.3739,-3.4388,-1.6128; 0.2162498 0.0557214 0.0482173 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= 1270 1.00D-06 EigRej= 8.46D-07 NBFU= 1270 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= 1347 1347 1347 1347 1347 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.96994627378 -2951.12463351886 -0.154687245081 -2951.11777671533 0.006856803528 -2951.12943141519 -0.011654699854 -2951.12959167398 -0.000160258794 -2951.12963981092 -0.000048136942 -2951.12964269205 -0.000002881125 -2951.12964312357 -0.000000431519 -2951.12964319146 -0.000000067893 -2951.12964319363 -0.000000002169 -2951.12964319357 0.000000000058 -2951.12964319358 -0.000000000014 -2951.12964319 12 2.943372001344e+03 -1.359354144667e+04 4.389446956746e+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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14.67745 14.77493 14.77770 14.78728 14.78779 14.89328 14.89375 14.90781 14.90904 15.01314 15.01352 17.51978 17.52477 17.53428 17.53646 17.72943 17.77647 17.77751 17.95970 18.03573 23.90609 23.93190 24.25700 24.25711 24.26752 24.26801 24.94264 24.95020 24.95189 24.95917 25.35752 25.36074 25.41172 25.41304 25.79455 25.79833 50.13787 50.13870 50.14535 50.14651 50.21897 50.22077 164.37382 164.37516 189.34593 189.35266 189.73399 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 -0.564242 -0.571264 -0.594114 0.959129 1.003862 -0.748913 -0.749184 -0.500552 -0.512630 -0.518800 -0.538556 1.217168 1.038456 0.312369 0.269928 -0.694126 -0.489645 -0.135689 -0.374369 -0.199206 -0.197435 -0.198381 0.043582 -0.125804 -0.100511 -0.117386 -0.087035 0.143297 0.140953 0.144303 0.160579 0.146124 0.149721 0.154954 0.145357 0.187138 0.160712 0.152842 0.162306 0.184775 0.149457 0.149109 0.184568 0.161566 0.163528 0.148498 0.183561 -0.00000 0.6290 -1.5158 1.0946 1.9727 -157.2592 -191.5773 -191.5403 -1.9219 0.8491 0.6346 22.8664 -11.4517 -11.4147 -1.9219 0.8491 0.6346 -51.4191 -90.8911 19.1295 -5.4860 -68.5811 34.3979 77.0392 -24.9444 -2.5440 57.1428 -18378.9366 -5091.8406 -1419.5689 -194.2404 208.7628 128.2439 -13.0869 -28.1830 2.0679 -4118.0800 -3619.7137 -1089.1947 74.6837 -86.9331 -112.9654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2024-01-15T00:00:00.000 0 Single Point Temephos CONF303 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2951.1296432 RMSD=8.086e-09 Dipole=0.1304036,0.6249502,-0.4413633 Quadrupole=15.4745522,-8.3746148,-7.0999374,2.6227235,-5.703994,-0.1077729 PG=C01 [X(C16H20O6P2S3)] 0 0.1033853598 -3.7305726751 -0.1925148993 0 -4.095349709 1.139079322 2.8287535188 0 3.3399046481 2.5551081262 -1.2360382237 0 -4.830834209 1.0660060505 1.0391664367 0 4.84749609 1.3661974308 -0.9796113414 0 -4.8025534891 -0.380407203 0.3005470835 0 4.6397456599 0.1343188566 0.0544964966 0 -4.1431672301 1.9816912295 -0.0834664496 0 -6.378921791 1.4481099152 0.8615574572 0 5.3981628892 0.5823421885 -2.2665944835 0 6.1976331908 2.0078167687 -0.3956929742 0 -1.3513275429 -2.6908769572 -0.0421175974 0 1.4252131864 -2.51761755 -0.1293293355 0 -3.6347767433 -1.1380194199 0.19583081 0 3.5538463028 -0.7418123511 -0.0304084318 0 -2.2893562983 -2.972047705 0.9537602877 0 2.5528047589 -2.7266040537 -0.9293338786 0 -1.5734473341 -1.6286175341 -0.926672178 0 1.3782219119 -1.4114016407 0.7266441118 0 -3.4421452998 -2.1973588353 1.0701821152 0 3.627835841 -1.8426699046 -0.8733474216 0 -2.7115487205 -0.8418493734 -0.8034527485 0 2.4387480629 -0.5138881312 0.7670440915 0 -3.7862267835 3.3584872606 0.1660583279 0 -7.3970884442 0.8808907938 1.7129824792 0 5.619505287 1.2518922352 -3.5258582026 0 6.1845640314 2.8492026084 0.7768786339 0 -2.1109006666 -3.7835869342 1.6487239982 0 2.5882637749 -3.5741227784 -1.6038230907 0 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