Gaussian 16 GINC-CIBELES2-332 APULGAR Optimization isoprothiolane CONF6 water EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 520 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H18O4S2)] C1[X(C12H18O4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 272.2559999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9237,-1.6961,.0014;-2.639,1.1359,-.2128;1.5281,1.9561,.2581;.7535,-1.8238,.3362;-.4055,2.5812,-.6856;2.087,-.4919,-.8687;-.0382,.2985,-.182;-1.3605,-.0498,-.1352;-3.6652,-1.3343,-.3535;-3.9739,.0027,.2638;2.1255,3.2691,.1245;1.6128,-2.9818,.1799;.3318,1.7207,-.2517;1.0493,-.6922,-.276;3.0117,3.4639,1.334;2.8892,3.3258,-1.1828;1.2802,-3.9034,1.3319;1.3776,-3.6316,-1.1686;-4.2614,-2.13,.0924;-3.8281,-1.3326,-1.4309;-4.9062,.4158,-.1207;-4.0362,-.0557,1.3502;1.3378,4.0239,.1317;2.6513,-2.6551,.2646;3.4743,4.4492,1.2859;2.4397,3.4116,2.2606;3.81,2.7212,1.3737;3.6774,2.5717,-1.2106;3.3563,4.3047,-1.2923;2.2348,3.1745,-2.0418;1.9271,-4.7791,1.2907;1.441,-3.4181,2.2948;.2463,-4.2485,1.2837;1.6126,-2.9659,-1.9983;.3431,-3.9619,-1.2706;2.02,-4.5075,-1.2607; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595589/Gau-22244.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595589/" chk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CONF6/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 isoprothiolane CONF6 water 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 32 32 16 16 16 16 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 31.9720718 31.9720718 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7453 1.8137 1.7454 1.8147 1.4487 1.3216 1.4504 1.3202 1.2133 1.2117 1.3682 1.4712 1.4741 1.5047 1.0897 1.0896 1.0898 1.0897 1.512 1.5151 1.091 1.5123 1.5152 1.092 1.0896 1.0902 1.091 1.0911 1.0901 1.0904 1.0896 1.0902 1.091 1.0895 1.0907 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 96.1042 95.9104 119.9401 120.1108 119.3898 122.9602 117.4626 114.0723 123.6859 122.2416 107.0963 107.4368 109.7133 111.6374 111.9375 108.8989 107.2274 107.4543 109.7181 111.5624 111.9091 108.8541 106.5377 108.7444 109.1888 112.9539 109.1901 110.111 105.9117 110.2655 108.4338 112.4845 109.4136 110.177 124.1758 112.4273 123.3449 124.0802 112.4116 123.4981 109.2714 111.4854 111.7267 107.6777 107.8477 108.6834 111.1135 109.6442 111.8374 107.9719 108.5196 107.6145 109.2945 111.6604 111.5654 107.6702 107.8597 108.6422 112.4718 111.1181 109.1682 108.5685 107.4285 107.9193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 11.0858 -168.7626 -35.77 -155.8336 85.9257 11.8215 -168.3276 -36.251 -156.3068 85.4933 150.0828 -87.887 32.2822 -10.2281 172.3217 161.1638 -76.8869 43.8193 -8.1677 170.7112 -177.9257 2.2378 7.179 -172.6574 153.3441 -24.1307 -31.4823 151.0429 -31.9758 146.9108 153.0366 -28.0769 47.446 164.8459 -72.9149 164.7866 -77.8135 44.4257 -72.841 44.5588 166.7981 -179.1654 -60.2621 61.5705 61.5075 -179.5892 -57.7566 -61.3656 57.5377 179.3703 -59.9856 -179.2622 61.4502 58.0589 -61.2177 179.4947 -179.5818 61.1416 -58.146 -177.7173 -58.7001 63.0892 61.7656 -179.2172 -57.4279 -61.0316 57.9856 179.7749 61.742 -60.2077 -179.1185 179.7186 57.7689 -61.1419 -57.9141 -179.8637 61.2254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 538 A 520 A 820 538 1707.5135023774 36 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= 520 RedAO= T EigKep= 1.74D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.15D-07 NBFU= 519 Berny optimization. local minimum Step number 22 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00331 0.00566 0.00582 0.00600 0.00799 0.00893 0.00953 0.01202 0.01379 0.01627 0.02132 0.02534 0.02972 0.03354 0.04041 0.04203 0.04774 0.05026 0.05160 0.05254 0.05619 0.05667 0.05704 0.05720 0.05791 0.05867 0.05895 0.05900 0.05924 0.06234 0.06942 0.07486 0.07910 0.08205 0.10069 0.11013 0.11136 0.12028 0.15170 0.15785 0.15909 0.15960 0.15999 0.16001 0.16002 0.16005 0.16015 0.16019 0.16055 0.16067 0.16677 0.17625 0.19074 0.19422 0.20971 0.22275 0.23355 0.24482 0.24948 0.24957 0.24993 0.25143 0.25349 0.27031 0.28327 0.28832 0.29892 0.30658 0.30951 0.31168 0.31313 0.31737 0.32536 0.33579 0.34380 0.34666 0.34686 0.34696 0.34705 0.34726 0.34774 0.34792 0.34802 0.34808 0.34835 0.34841 0.34848 0.34859 0.34867 0.34875 0.34920 0.34986 0.35587 0.38764 0.39061 0.49241 0.57640 0.60980 0.62145 0.91648 0.97568 -4.17930624e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.34708 3.46935 3.33700 3.47935 2.78232 2.53827 2.79553 2.52191 2.31539 2.30240 2.59161 2.77189 2.82556 2.85864 2.06177 2.06081 2.06201 2.06136 2.86527 2.87196 2.06166 2.86335 2.87066 2.06104 2.06489 2.06424 2.06625 2.06620 2.06555 2.06268 2.06485 2.06400 2.06606 2.06245 2.06495 2.06555 1.67070 1.67554 2.07254 2.07420 2.12354 2.11262 2.04592 1.99166 2.12998 2.16139 1.86923 1.86961 1.90234 1.95010 1.95589 1.91360 1.88485 1.86596 1.89882 1.94679 1.95281 1.91177 1.83986 1.90358 1.87404 1.98229 1.92738 1.93130 1.83894 1.90351 1.86604 1.98505 1.93118 1.93282 2.15401 1.95848 2.17021 2.16738 1.96014 2.15565 1.90914 1.93452 1.93166 1.89339 1.89324 1.90102 1.92494 1.90953 1.94044 1.89439 1.90184 1.89183 1.90741 1.93536 1.93154 1.89341 1.89315 1.90208 1.94104 1.92830 1.90514 1.90235 1.89186 1.89421 0.25690 -2.86671 -0.65331 -2.74784 1.46616 0.13381 -3.02614 -0.58483 -2.68187 1.53819 2.74426 -1.40445 0.68904 -0.07631 3.09743 2.73782 -1.40818 0.68248 -0.07157 3.06607 -3.09487 0.06648 0.09863 -3.02320 2.92747 -0.18163 -0.26414 2.90995 -0.99549 2.14218 2.19579 -0.94973 0.81706 2.86254 -1.27220 2.85932 -1.37839 0.77006 -1.26830 0.77718 2.92562 -3.12164 -1.03468 1.07654 1.07858 -3.11764 -1.00643 -1.10272 0.98425 3.09546 -1.05463 -3.13718 1.05704 0.99159 -1.09096 3.10326 -3.11241 1.08823 -1.00074 -3.12045 -1.03404 1.07900 1.07891 -3.11787 -1.00483 -1.10957 0.97684 3.08988 1.03340 -1.08159 3.11995 3.08012 0.96512 -1.11651 -1.01546 -3.13046 1.07109 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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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0.00008 -0.00001 0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00007 0.00012 0.00037 0.00001 -0.00126 0.00054 0.00067 -0.00007 0.00078 -0.00072 0.00028 0.00030 0.00013 -0.00017 -0.00016 -0.00034 0.00000 0.00032 0.00001 -0.00025 0.00016 -0.00022 0.00025 -0.00022 0.00036 0.00005 -0.00018 -0.00022 0.00003 0.00034 0.00026 -0.00038 -0.00007 -0.00011 -0.00033 0.00094 -0.00068 -0.00046 0.00024 0.00022 -0.00003 -0.00021 0.00006 0.00008 0.00006 0.00007 0.00000 0.00026 -0.00034 0.00007 0.00002 0.00000 0.00018 0.00004 -0.00037 0.00016 0.00003 -0.00004 0.00022 0.00009 -0.00019 0.00001 0.00002 -0.00015 0.00006 0.00005 0.00013 0.00002 0.00018 -0.00020 -0.00017 0.00039 0.00052 0.00060 -0.00214 -0.00205 -0.00223 -0.00234 0.00002 0.00268 0.00243 0.00263 -0.00553 -0.00563 -0.00002 -0.00005 0.00108 0.00106 -0.00666 -0.00429 -0.00772 -0.00535 0.01139 0.01129 0.01251 0.01240 -0.00026 -0.00002 -0.00038 0.00018 0.00042 0.00006 -0.00050 -0.00026 -0.00062 0.00065 0.00059 0.00057 0.00073 0.00067 0.00064 0.00112 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0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00004 -0.00003 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00005 -0.00004 0.00002 0.00001 0.00002 0.00006 0.00004 -0.00004 -0.00004 -0.00005 0.00011 0.00011 0.00011 -0.00011 -0.00010 0.00007 0.00007 0.00007 -0.00011 -0.00015 -0.00000 0.00001 0.00003 0.00005 -0.00024 -0.00023 -0.00027 -0.00027 0.00049 0.00046 0.00052 0.00049 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00007 -0.00008 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 3.34708 3.46935 3.33700 3.47934 2.78232 2.53826 2.79552 2.52191 2.31539 2.30240 2.59164 2.77191 2.82553 2.85863 2.06177 2.06081 2.06201 2.06136 2.86527 2.87196 2.06166 2.86335 2.87067 2.06104 2.06489 2.06424 2.06625 2.06620 2.06555 2.06268 2.06485 2.06400 2.06606 2.06245 2.06495 2.06555 1.67072 1.67555 2.07254 2.07421 2.12351 2.11265 2.04591 1.99165 2.13002 2.16136 1.86923 1.86961 1.90234 1.95010 1.95589 1.91359 1.88484 1.86596 1.89883 1.94679 1.95281 1.91178 1.83985 1.90359 1.87404 1.98229 1.92738 1.93131 1.83894 1.90351 1.86605 1.98505 1.93118 1.93282 2.15400 1.95849 2.17021 2.16737 1.96016 2.15565 1.90914 1.93452 1.93166 1.89339 1.89324 1.90102 1.92494 1.90953 1.94044 1.89439 1.90184 1.89183 1.90742 1.93536 1.93154 1.89341 1.89315 1.90208 1.94104 1.92830 1.90513 1.90236 1.89186 1.89421 0.25685 -2.86675 -0.65329 -2.74783 1.46618 0.13386 -3.02609 -0.58487 -2.68191 1.53814 2.74436 -1.40435 0.68915 -0.07642 3.09732 2.73789 -1.40811 0.68255 -0.07168 3.06592 -3.09488 0.06649 0.09866 -3.02316 2.92722 -0.18186 -0.26441 2.90968 -0.99500 2.14264 2.19631 -0.94924 0.81708 2.86255 -1.27219 2.85934 -1.37838 0.77007 -1.26829 0.77718 2.92563 -3.12162 -1.03466 1.07656 1.07859 -3.11763 -1.00641 -1.10270 0.98426 3.09548 -1.05463 -3.13717 1.05705 0.99159 -1.09095 3.10326 -3.11241 1.08824 -1.00073 -3.12047 -1.03406 1.07897 1.07888 -3.11789 -1.00486 -1.10959 0.97682 3.08986 1.03333 -1.08167 3.11988 3.08005 0.96504 -1.11659 -1.01554 -3.13054 1.07101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001558 0.000481 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.227866e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7712 1.8359 1.7659 1.8412 1.4723 1.3432 1.4793 1.3345 1.2252 1.2184 1.3714 1.4668 1.4952 1.5127 1.091 1.0905 1.0912 1.0908 1.5162 1.5198 1.091 1.5152 1.5191 1.0907 1.0927 1.0923 1.0934 1.0934 1.093 1.0915 1.0927 1.0922 1.0933 1.0914 1.0927 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.7243 96.0016 118.7479 118.8431 121.6699 121.0441 117.2227 114.1139 122.039 123.8384 107.0992 107.1207 108.996 111.7326 112.0641 109.641 107.9942 106.9116 108.7945 111.5429 111.8879 109.5366 105.4162 109.0671 107.3748 113.5768 110.4307 110.6554 105.3636 109.0629 106.9164 113.7352 110.6483 110.7423 123.4157 112.2125 124.344 124.1817 112.3079 123.5099 109.3857 110.8397 110.676 108.4832 108.4745 108.9204 110.2908 109.4081 111.179 108.5407 108.9672 108.3938 109.2868 110.8881 110.6693 108.4842 108.4695 108.9812 111.2134 110.4834 109.1563 108.9969 108.3955 108.5304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 14.7194 -164.2504 -37.4317 -157.4397 84.0048 7.6665 -173.385 -33.5081 -153.6597 88.1318 157.2343 -80.4692 39.479 -4.3723 177.4695 156.8654 -80.6826 39.1032 -4.1006 175.6729 -177.3231 3.809 5.6512 -173.2167 167.7314 -10.4066 -15.1342 166.7278 -57.0371 122.7381 125.8094 -54.4153 46.8143 164.0114 -72.8918 163.827 -78.9759 44.1209 -72.6682 44.5289 167.6257 -178.8569 -59.2827 61.681 61.7979 -178.6279 -57.6643 -63.1811 56.3932 177.3568 -60.4259 -179.7469 60.5638 56.8138 -62.5071 177.8036 -178.3278 62.3512 -57.3381 -178.7885 -59.2462 61.8221 61.8169 -178.6408 -57.5725 -63.5736 55.9687 177.037 59.2097 -61.9708 178.7601 176.478 55.2975 -63.9715 -58.1815 -179.362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0363214868 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 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C12H18O4S2 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 0 272.2559999999998 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0.2829585 0.1765718 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= 538 538 538 538 538 MxSgAt= 36 MxSgA2= 36. 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= 520 RedAO= T EigKep= 1.37D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.59D-07 NBFU= 519 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= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 2.48477116e+00 -4.27053458e-01 9.10542323e-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 16 16 8 8 8 8 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 0.001910111 -0.011916492 0.001716257 -0.004837997 0.011417220 -0.001619650 0.009170019 -0.003132115 0.007028909 -0.005981227 -0.006147248 0.007793978 -0.007833982 0.015548865 -0.006883184 0.016926772 0.000085011 -0.008971452 0.004650700 0.001506032 -0.000593713 0.000787889 -0.000518283 0.000496955 -0.006798152 -0.002327867 -0.001449525 -0.007338341 -0.001243684 0.001951288 0.003766700 0.009759274 -0.000071585 0.007093265 -0.008022192 0.000470132 -0.000870589 -0.012787694 0.000758190 -0.009222353 0.008930625 0.001029614 0.002174777 0.000917582 0.003362999 0.001603977 0.000751270 -0.004288589 -0.000319444 -0.002561723 0.003449372 -0.000217347 -0.001420947 -0.004586549 -0.000340200 -0.001058645 0.000586451 0.000445632 0.000208624 -0.001472461 -0.000918555 0.000789114 -0.000673816 0.000685158 -0.000036685 0.001440837 -0.001860816 -0.001839565 -0.000327363 -0.000643466 0.002342794 -0.000518333 0.000867606 0.002122351 -0.000563873 -0.001807065 -0.000919677 0.000870096 0.000478590 -0.002102200 -0.000921229 0.000503330 -0.001750655 0.001017989 0.000659779 0.002104044 0.000420767 -0.002115312 -0.000990869 -0.000242030 0.001477018 -0.001639908 -0.000590202 0.000060187 0.002111841 0.000781311 -0.001778589 0.000594853 -0.000885833 0.000085772 0.002584295 0.000043175 -0.001898312 0.000264104 0.000956968 0.001434464 -0.001621452 0.000484102 0.016926772 0.004468824 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1565.74464256734 -1565.74510014089 -0.000457573549 -1565.74509675913 0.000003381758 -1565.74510664269 -0.000009883552 -1565.74510700774 -0.000000365053 -1565.74510707378 -0.000000066039 -1565.74510708061 -0.000000006828 -1565.74510708132 -0.000000000711 -1565.74510708146 -0.000000000141 -1565.74510708134 0.000000000117 -1565.74510708148 -0.000000000136 -1565.74510708 11 1.561410861071e+03 -7.073381492782e+03 2.255665747060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 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) PT115004.900S 2022-12-14T21:42:00.000 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 S S O O O O 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 -0.356401 -0.169479 0.067955 0.085095 -0.306657 -0.375006 0.905230 1.073373 -0.265457 -0.424283 -0.166312 -0.026094 -1.004907 -0.484404 -0.507173 -0.355102 -0.588919 -0.402288 0.229170 0.237474 0.231508 0.242277 0.186368 0.188085 0.167276 0.160701 0.162488 0.164352 0.167441 0.162308 0.167490 0.167611 0.164843 0.167921 0.167016 0.166501 -0.00000 -88.87825 -88.87734 -19.17764 -19.16968 -19.12708 -19.12016 -10.32390 -10.31702 -10.27075 -10.23446 -10.23243 -10.21403 -10.21167 -10.20509 -10.15847 -10.15799 -10.15739 -10.15671 -7.96368 -7.96335 -5.92737 -5.92715 -5.92336 -5.92314 -5.91814 -5.91757 -1.12145 -1.11087 -1.03425 -1.02682 -0.88830 -0.82598 -0.79948 -0.78928 -0.76290 -0.72734 -0.69395 -0.69241 -0.65799 -0.63696 -0.61125 -0.57374 -0.56352 -0.55435 -0.54120 -0.49862 -0.49467 -0.48897 -0.48354 -0.47255 -0.46820 -0.45265 -0.44720 -0.43143 -0.42015 -0.41652 -0.40422 -0.40037 -0.39881 -0.39822 -0.38825 -0.38752 -0.38083 -0.37076 -0.36301 -0.36208 -0.36049 -0.35423 -0.34045 -0.33823 -0.32943 -0.31565 -0.31344 -0.30361 -0.28724 -0.25793 -0.23898 -0.06740 -0.02392 -0.01262 0.00382 0.01699 0.01834 0.02116 0.02329 0.02784 0.03619 0.03870 0.03956 0.04416 0.04665 0.05178 0.05832 0.05978 0.06185 0.06441 0.06615 0.07064 0.07537 0.07786 0.07931 0.08431 0.08826 0.09247 0.09475 0.09821 0.10095 0.10264 0.10713 0.11347 0.11396 0.11869 0.12056 0.12381 0.12708 0.12886 0.13212 0.13347 0.13523 0.13756 0.14618 0.15420 0.15599 0.15784 0.16025 0.16482 0.16875 0.17536 0.17665 0.18440 0.18722 0.18785 0.19448 0.19753 0.20247 0.20395 0.20729 0.21215 0.21633 0.22241 0.22805 0.23010 0.23111 0.23219 0.23349 0.23729 0.23929 0.24362 0.24711 0.25520 0.26192 0.26379 0.26516 0.27093 0.27425 0.27474 0.27789 0.28517 0.28852 0.29135 0.29291 0.29674 0.30213 0.30325 0.30825 0.31313 0.31626 0.32050 0.32690 0.33364 0.33863 0.34548 0.35033 0.35608 0.35853 0.36171 0.36279 0.36843 0.37624 0.38111 0.38480 0.39541 0.39920 0.40336 0.41130 0.41652 0.41936 0.42167 0.42997 0.43514 0.45161 0.45828 0.46156 0.46555 0.46782 0.47905 0.49203 0.49827 0.50204 0.51351 0.52626 0.53019 0.54106 0.54578 0.55302 0.56356 0.56508 0.56884 0.57400 0.57908 0.58455 0.59950 0.60588 0.62733 0.63128 0.63996 0.64121 0.64775 0.65425 0.65683 0.66354 0.66747 0.66926 0.67766 0.68667 0.68851 0.69004 0.69318 0.70030 0.70416 0.71124 0.71593 0.72006 0.72127 0.73257 0.73729 0.74288 0.74583 0.74783 0.76199 0.77299 0.78337 0.78616 0.78913 0.79018 0.80271 0.80835 0.82555 0.84689 0.85225 0.86721 0.87367 0.87570 0.88982 0.90807 0.91576 0.93208 0.93921 0.95128 0.95875 0.97032 0.98410 0.99722 1.00543 1.02379 1.03591 1.04317 1.05908 1.07332 1.07994 1.09197 1.10720 1.11850 1.12606 1.13139 1.14722 1.15631 1.16332 1.17672 1.18324 1.20167 1.21464 1.22338 1.24113 1.24702 1.27581 1.28163 1.28819 1.30878 1.31987 1.33173 1.34219 1.34791 1.36935 1.38773 1.39638 1.43074 1.43201 1.44386 1.45312 1.46660 1.46827 1.47566 1.47897 1.48962 1.49387 1.50139 1.51394 1.53088 1.54812 1.55516 1.55652 1.56094 1.56417 1.57745 1.57902 1.58376 1.58766 1.58799 1.59859 1.60119 1.60577 1.62256 1.62758 1.63582 1.65133 1.65787 1.66509 1.68119 1.68634 1.69084 1.69443 1.69971 1.70238 1.71335 1.73073 1.74323 1.74846 1.76766 1.78051 1.78662 1.79482 1.79832 1.80731 1.81326 1.82560 1.83191 1.84080 1.86062 1.86937 1.87966 1.89913 1.92050 1.93395 1.94583 1.95264 1.96255 1.96686 1.98353 2.00481 2.01886 2.02521 2.03511 2.04491 2.06545 2.07358 2.07704 2.08641 2.12157 2.13407 2.14164 2.15347 2.15924 2.16957 2.17477 2.19037 2.23272 2.25742 2.28012 2.28545 2.29650 2.31298 2.34278 2.36864 2.37490 2.38043 2.38372 2.42700 2.47175 2.48597 2.48782 2.50639 2.50932 2.51616 2.52668 2.53188 2.53331 2.53527 2.53663 2.53876 2.56814 2.58108 2.58589 2.59022 2.60445 2.61176 2.63500 2.64532 2.65686 2.66638 2.67012 2.68153 2.68457 2.70857 2.71476 2.72018 2.72615 2.74881 2.76164 2.77628 2.79438 2.81592 2.81735 2.82944 2.86287 2.86785 2.87454 2.89812 2.91326 2.92210 2.95413 2.95787 2.96659 2.97494 3.00361 3.02716 3.03886 3.05226 3.08697 3.10226 3.11354 3.15254 3.16860 3.17195 3.18747 3.22683 3.25081 3.26128 3.28200 3.29411 3.31105 3.35826 3.37004 3.41586 3.41933 3.44579 3.59293 3.60235 3.66305 3.68860 3.75759 3.79204 3.79459 3.80477 3.80685 3.80771 3.84603 3.84716 3.85904 3.85955 3.98606 3.99688 4.08789 4.10020 4.11572 4.12932 4.17162 4.19170 4.26278 4.32348 4.34696 5.05166 5.07331 5.10239 5.13193 5.23747 5.24364 5.34875 5.39018 5.60185 5.67331 5.88588 5.89742 7.93974 8.02800 17.30916 17.31779 17.43441 17.47046 17.51347 17.52670 23.52614 23.81529 23.81783 23.82744 23.83797 23.85642 23.88323 23.97424 23.98066 23.98692 23.99272 24.06847 49.90448 49.91453 50.00160 50.02685 189.10824 189.21450 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 S S O O O O 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 -0.350844 -0.254365 0.040309 0.128034 -0.312231 -0.337315 1.138714 0.810187 -0.252992 -0.436373 -0.106054 -0.050793 -0.502450 -0.985479 -0.560628 -0.319813 -0.584654 -0.400552 0.232252 0.240860 0.234397 0.245477 0.185726 0.192388 0.170425 0.163686 0.166090 0.163693 0.168423 0.163532 0.170775 0.165502 0.165148 0.174101 0.166694 0.168129 -0.00000 2.30028330e+00 2.75466210e-01 8.48067905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8467 0.7002 2.1556 6.2707 -86.1053 -111.7866 -127.2681 -11.2666 -4.1299 3.6902 22.2814 -3.3999 -18.8814 -11.2666 -4.1299 3.6902 6.8635 64.4823 9.2110 67.5794 -58.8400 7.1389 2.0335 -7.6128 9.0426 -7.5486 -3812.2347 -3065.8782 -556.5344 -127.6365 -30.1584 -96.6031 1.5560 -13.8308 8.1195 -1191.5826 -844.3206 -663.3040 -5.8268 3.9413 -3.6375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1565.7451071 4.144E-9 3.587E-6 14.6342448,-1.8731669,-12.7610778,9.1722782,7.1448977,0.7863689 C01 [X(C12H18O4S2)] -1.5755822 -1.7530147 0.7286181 -0.000001491 0.000002292 0.000004861 0.000000930 0.000002534 0.000004849 0.000002082 -0.000001175 -0.000000268 -0.000000627 -0.000002149 0.000000678 -0.000000259 0.000005130 0.000000318 -0.000004357 -0.000000388 -0.000001313 0.000003755 0.000004063 -0.000000263 -0.000003891 0.000001858 0.000004062 -0.000002595 0.000002997 0.000007153 -0.000000813 0.000004205 0.000007689 0.000002437 -0.000003039 -0.000005505 -0.000002269 -0.000000169 -0.000001533 0.000004600 -0.000006156 0.000000682 0.000000834 0.000000477 -0.000000994 0.000005114 -0.000002559 -0.000005936 0.000001624 -0.000001681 -0.000005069 -0.000000978 -0.000000832 -0.000001240 -0.000004797 -0.000001459 -0.000000953 -0.000003005 0.000004133 0.000008358 -0.000004196 0.000003495 0.000007321 -0.000000446 0.000004733 0.000009111 0.000001511 0.000004482 0.000008170 0.000005053 -0.000000778 -0.000002060 -0.000001816 -0.000001662 -0.000003505 0.000005608 -0.000002755 -0.000006444 0.000005917 -0.000002256 -0.000004971 0.000003074 -0.000003183 -0.000006681 0.000000152 -0.000002861 -0.000004871 0.000002798 -0.000002101 -0.000004731 0.000001352 -0.000001163 -0.000002378 -0.000000809 -0.000001479 -0.000002577 0.000001574 -0.000000959 -0.000001986 -0.000000083 0.000000052 0.000000281 -0.000005988 -0.000000878 -0.000000583 -0.000004579 0.000000195 0.000001493 -0.000005416 -0.000000963 -0.000001165 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.044,-1.6788,-.4147;-2.7927,1.1859,-.2041;1.6099,1.7836,.1881;.7996,-1.7225,.412;-.4415,2.6855,-.1225;1.739,-.6516,-1.3382;-.1566,.3225,-.2476;-1.4886,-.0027,-.2746;-3.771,-1.2614,-.8771;-4.1622,-.0382,-.0777;2.2271,3.1125,.3331;1.7098,-2.8801,.2711;.2946,1.7073,-.0733;.8957,-.718,-.4614;3.4818,2.8868,1.154;2.499,3.6869,-1.0474;1.7737,-3.5104,1.6475;1.1687,-3.809,-.8022;-4.3888,-2.1242,-.6237;-3.8169,-1.0805,-1.9516;-5.0538,.4396,-.487;-4.3258,-.2752,.9744;1.5225,3.7411,.8795;2.6846,-2.4843,-.0163;3.9841,3.843,1.319;3.2374,2.4517,2.1257;4.1711,2.2192,.6299;3.1825,3.037,-1.6006;2.9616,4.6721,-.9463;1.5749,3.7973,-1.6177;2.4519,-4.3667,1.6212;2.1458,-2.7966,2.3858;.7856,-3.8605,1.9579;1.0823,-3.296,-1.7616;.1872,-4.1942,-.5152;1.8517,-4.6538,-.9231; Gaussian 16 GINC-CIBELES2-332 APULGAR Optimization isoprothiolane CONF6 water EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.044,-1.6788,-.4147;-2.7927,1.1859,-.2041;1.6099,1.7836,.1881;.7996,-1.7225,.412;-.4415,2.6855,-.1225;1.739,-.6516,-1.3382;-.1566,.3225,-.2476;-1.4886,-.0027,-.2746;-3.771,-1.2614,-.8771;-4.1622,-.0382,-.0777;2.2271,3.1125,.3331;1.7098,-2.8801,.2711;.2946,1.7073,-.0733;.8957,-.718,-.4614;3.4818,2.8868,1.154;2.499,3.6869,-1.0474;1.7737,-3.5104,1.6475;1.1687,-3.809,-.8022;-4.3888,-2.1242,-.6237;-3.8169,-1.0805,-1.9516;-5.0538,.4396,-.487;-4.3258,-.2752,.9744;1.5225,3.7411,.8795;2.6846,-2.4843,-.0163;3.9841,3.843,1.319;3.2374,2.4517,2.1257;4.1711,2.2192,.6299;3.1825,3.037,-1.6006;2.9616,4.6721,-.9463;1.5749,3.7973,-1.6177;2.4519,-4.3667,1.6212;2.1458,-2.7966,2.3858;.7856,-3.8605,1.9579;1.0823,-3.296,-1.7616;.1872,-4.1942,-.5152;1.8517,-4.6538,-.9231; Optimization isoprothiolane CONF6 water 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 32 32 16 16 16 16 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 31.9720718 31.9720718 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 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 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 13.6000000 13.6000000 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 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/F2-F4/isoprothiolane/gaussian/water/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7712 1.8359 1.7659 1.8412 1.4723 1.3432 1.4793 1.3345 1.2252 1.2184 1.3714 1.4668 1.4952 1.5127 1.091 1.0905 1.0912 1.0908 1.5162 1.5198 1.091 1.5152 1.5191 1.0907 1.0927 1.0923 1.0934 1.0934 1.093 1.0915 1.0927 1.0922 1.0933 1.0914 1.0927 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.7243 96.0016 118.7479 118.8431 121.6699 121.0441 117.2227 114.1139 122.039 123.8384 107.0992 107.1207 108.996 111.7326 112.0641 109.641 107.9942 106.9116 108.7945 111.5429 111.8879 109.5366 105.4162 109.0671 107.3748 113.5768 110.4307 110.6554 105.3636 109.0629 106.9164 113.7352 110.6483 110.7423 123.4157 112.2125 124.344 124.1817 112.3079 123.5099 109.3857 110.8397 110.676 108.4832 108.4745 108.9204 110.2908 109.4081 111.179 108.5407 108.9672 108.3938 109.2868 110.8881 110.6693 108.4842 108.4695 108.9812 111.2134 110.4834 109.1563 108.9969 108.3955 108.5304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14.7194 -164.2504 -37.4317 -157.4397 84.0048 7.6665 -173.385 -33.5081 -153.6597 88.1318 157.2343 -80.4692 39.479 -4.3723 177.4695 156.8654 -80.6826 39.1032 -4.1006 175.6729 -177.3231 3.809 5.6512 -173.2167 167.7314 -10.4066 -15.1342 166.7278 -57.0371 122.7381 125.8094 -54.4153 46.8143 164.0114 -72.8918 163.827 -78.9759 44.1209 -72.6682 44.5289 167.6257 -178.8569 -59.2827 61.681 61.7979 -178.6279 -57.6643 -63.1811 56.3932 177.3568 -60.4259 -179.7469 60.5638 56.8138 -62.5071 177.8036 -178.3278 62.3512 -57.3381 -178.7885 -59.2462 61.8221 61.8169 -178.6408 -57.5725 -63.5736 55.9687 177.037 59.2097 -61.9708 178.7601 176.478 55.2975 -63.9715 -58.1815 -179.362 61.369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00250 0.00254 0.00325 0.00330 0.00580 0.00632 0.00711 0.00786 0.01207 0.01370 0.01872 0.02396 0.02713 0.03537 0.03664 0.03695 0.04053 0.04111 0.04313 0.04328 0.04343 0.04358 0.04435 0.04441 0.04459 0.04554 0.04556 0.05404 0.05749 0.05768 0.06831 0.06847 0.07100 0.07496 0.08151 0.08961 0.09807 0.10350 0.12183 0.12210 0.12445 0.12481 0.12540 0.12569 0.13622 0.13645 0.13746 0.14545 0.14561 0.14660 0.14681 0.16280 0.17010 0.17581 0.17993 0.18678 0.19048 0.19166 0.19209 0.19481 0.19994 0.21380 0.22192 0.23233 0.25018 0.25421 0.26530 0.27764 0.28337 0.28689 0.29341 0.29398 0.30333 0.32150 0.32209 0.33370 0.33419 0.33495 0.33561 0.33597 0.33623 0.33742 0.33761 0.33782 0.33921 0.34053 0.34161 0.34323 0.34328 0.34367 0.34456 0.34550 0.34720 0.34917 0.42462 0.46276 0.46508 0.48986 0.54706 0.75498 0.78975 Angle between quadratic step and forces= 75.61 degrees. 1 2 0.00006491 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.34708 3.46935 3.33700 3.47935 2.78232 2.53827 2.79553 2.52191 2.31539 2.30240 2.59161 2.77189 2.82556 2.85864 2.06177 2.06081 2.06201 2.06136 2.86527 2.87196 2.06166 2.86335 2.87066 2.06104 2.06489 2.06424 2.06625 2.06620 2.06555 2.06268 2.06485 2.06400 2.06606 2.06245 2.06495 2.06555 1.67070 1.67554 2.07254 2.07420 2.12354 2.11262 2.04592 1.99166 2.12998 2.16139 1.86923 1.86961 1.90234 1.95010 1.95589 1.91360 1.88485 1.86596 1.89882 1.94679 1.95281 1.91177 1.83986 1.90358 1.87404 1.98229 1.92738 1.93130 1.83894 1.90351 1.86604 1.98505 1.93118 1.93282 2.15401 1.95848 2.17021 2.16738 1.96014 2.15565 1.90914 1.93452 1.93166 1.89339 1.89324 1.90102 1.92494 1.90953 1.94044 1.89439 1.90184 1.89183 1.90741 1.93536 1.93154 1.89341 1.89315 1.90208 1.94104 1.92830 1.90514 1.90235 1.89186 1.89421 0.25690 -2.86671 -0.65331 -2.74784 1.46616 0.13381 -3.02614 -0.58483 -2.68187 1.53819 2.74426 -1.40445 0.68904 -0.07631 3.09743 2.73782 -1.40818 0.68248 -0.07157 3.06607 -3.09487 0.06648 0.09863 -3.02320 2.92747 -0.18163 -0.26414 2.90995 -0.99549 2.14218 2.19579 -0.94973 0.81706 2.86254 -1.27220 2.85932 -1.37839 0.77006 -1.26830 0.77718 2.92562 -3.12164 -1.03468 1.07654 1.07858 -3.11764 -1.00643 -1.10272 0.98425 3.09546 -1.05463 -3.13718 1.05704 0.99159 -1.09096 3.10326 -3.11241 1.08823 -1.00074 -3.12045 -1.03404 1.07900 1.07891 -3.11787 -1.00483 -1.10957 0.97684 3.08988 1.03340 -1.08159 3.11995 3.08012 0.96512 -1.11651 -1.01546 -3.13046 1.07109 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00009 0.00008 0.00009 -0.00007 -0.00008 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 3.34708 3.46935 3.33699 3.47935 2.78231 2.53827 2.79552 2.52191 2.31539 2.30240 2.59161 2.77188 2.82556 2.85864 2.06177 2.06081 2.06201 2.06136 2.86527 2.87196 2.06166 2.86335 2.87066 2.06104 2.06489 2.06424 2.06625 2.06620 2.06555 2.06268 2.06485 2.06400 2.06606 2.06245 2.06495 2.06555 1.67071 1.67554 2.07255 2.07420 2.12356 2.11262 2.04590 1.99167 2.12997 2.16139 1.86923 1.86961 1.90234 1.95010 1.95589 1.91360 1.88485 1.86596 1.89882 1.94679 1.95281 1.91177 1.83986 1.90359 1.87404 1.98228 1.92738 1.93130 1.83894 1.90351 1.86604 1.98505 1.93118 1.93282 2.15401 1.95847 2.17022 2.16738 1.96015 2.15564 1.90914 1.93452 1.93166 1.89339 1.89324 1.90102 1.92493 1.90952 1.94045 1.89439 1.90184 1.89183 1.90741 1.93536 1.93155 1.89340 1.89315 1.90208 1.94104 1.92830 1.90513 1.90235 1.89186 1.89422 0.25690 -2.86671 -0.65330 -2.74784 1.46616 0.13381 -3.02614 -0.58483 -2.68187 1.53819 2.74434 -1.40437 0.68913 -0.07638 3.09735 2.73781 -1.40818 0.68247 -0.07155 3.06608 -3.09485 0.06651 0.09866 -3.02316 2.92743 -0.18167 -0.26418 2.90990 -0.99551 2.14215 2.19577 -0.94976 0.81706 2.86254 -1.27220 2.85932 -1.37839 0.77006 -1.26830 0.77717 2.92562 -3.12161 -1.03464 1.07657 1.07860 -3.11762 -1.00641 -1.10269 0.98428 3.09549 -1.05462 -3.13716 1.05705 0.99160 -1.09094 3.10327 -3.11241 1.08824 -1.00073 -3.12043 -1.03402 1.07902 1.07893 -3.11785 -1.00481 -1.10955 0.97686 3.08990 1.03338 -1.08162 3.11993 3.08010 0.96510 -1.11653 -1.01548 -3.13048 1.07107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000251 0.000065 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.361452e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7712 1.8359 1.7659 1.8412 1.4723 1.3432 1.4793 1.3345 1.2252 1.2184 1.3714 1.4668 1.4952 1.5127 1.091 1.0905 1.0912 1.0908 1.5162 1.5198 1.091 1.5152 1.5191 1.0907 1.0927 1.0923 1.0934 1.0934 1.093 1.0915 1.0927 1.0922 1.0933 1.0914 1.0927 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.7243 96.0016 118.7479 118.8431 121.6699 121.0441 117.2227 114.1139 122.039 123.8384 107.0992 107.1207 108.996 111.7326 112.0641 109.641 107.9942 106.9116 108.7945 111.5429 111.8879 109.5366 105.4162 109.0671 107.3748 113.5768 110.4307 110.6554 105.3636 109.0629 106.9164 113.7352 110.6483 110.7423 123.4157 112.2125 124.344 124.1817 112.3079 123.5099 109.3857 110.8397 110.676 108.4832 108.4745 108.9204 110.2908 109.4081 111.179 108.5407 108.9672 108.3938 109.2868 110.8881 110.6693 108.4842 108.4695 108.9812 111.2134 110.4834 109.1563 108.9969 108.3955 108.5304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 14.7194 -164.2504 -37.4317 -157.4397 84.0048 7.6665 -173.385 -33.5081 -153.6597 88.1318 157.2343 -80.4692 39.479 -4.3723 177.4695 156.8654 -80.6826 39.1032 -4.1006 175.6729 -177.3231 3.809 5.6512 -173.2167 167.7314 -10.4066 -15.1342 166.7278 -57.0371 122.7381 125.8094 -54.4153 46.8143 164.0114 -72.8918 163.827 -78.9759 44.1209 -72.6682 44.5289 167.6257 -178.8569 -59.2827 61.681 61.7979 -178.6279 -57.6643 -63.1811 56.3932 177.3568 -60.4259 -179.7469 60.5638 56.8138 -62.5071 177.8036 -178.3278 62.3512 -57.3381 -178.7885 -59.2462 61.8221 61.8169 -178.6408 -57.5725 -63.5736 55.9687 177.037 59.2097 -61.9708 178.7601 176.478 55.2975 -63.9715 -58.1815 -179.362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 538 A 520 A 520 820 538 77 77 1690.5829188768 36 36 36 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 -0.0363281433 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.968343 0.000000 5.069775 4.460291 0.000000 2.961637 4.662924 3.605534 0.000000 4.658382 2.789973 2.262315 4.610513 0.000000 4.027244 5.019824 2.876916 2.256640 4.167575 0.000000 2.755928 2.774198 2.333540 2.351923 2.383412 2.394082 0.000000 1.771196 1.765863 3.606427 2.943667 2.889021 3.459749 1.371420 0.000000 1.835900 2.720139 6.273839 4.771227 5.218563 5.562740 3.996078 2.675133 0.000000 2.700375 1.841191 6.058686 5.262758 4.611397 6.065436 4.025415 2.681071 1.512727 0.000000 6.462004 5.403596 1.472340 5.041953 2.740644 4.147272 3.715286 4.886785 7.521473 7.135787 0.000000 4.000570 6.085294 4.665595 1.479329 5.979940 2.749031 3.742942 4.336756 5.829040 6.532934 6.015244 0.000000 4.129272 3.133774 1.343195 3.500571 1.225250 3.041440 1.466823 2.478845 5.097870 4.786484 2.423691 4.813087 0.000000 3.093009 4.158720 2.681464 1.334535 3.672444 1.218376 1.495222 2.496285 4.716526 5.117784 4.132394 2.423670 2.528605 0.000000 7.337494 6.641259 2.377735 5.384251 4.130575 4.665654 4.666662 5.924109 8.598549 8.276686 1.516233 6.097272 3.613218 4.721417 0.000000 7.059018 5.913455 2.437098 5.854889 3.241109 4.414160 4.360208 5.487463 7.989235 7.693474 1.519774 6.744443 3.118852 4.724146 2.540086 0.000000 4.709830 6.807019 5.493975 2.381607 6.813937 4.133849 4.691371 5.161532 6.494259 7.090001 6.767287 1.515221 5.689752 3.607762 6.639663 7.719469 0.000000 3.874187 6.403063 5.696783 2.442123 6.725611 3.252986 4.374199 4.672010 5.558432 6.569828 7.093419 1.519088 5.632480 3.121711 7.349205 7.617017 2.540961 0.000000 2.395879 3.698699 7.205207 5.305980 6.242308 6.342602 4.902980 3.610193 1.091041 2.168168 8.491689 6.210064 6.075998 5.470755 9.498213 9.021695 6.712404 5.809967 0.000000 2.421399 3.039628 6.498645 5.225982 5.377960 5.606100 4.274331 3.065092 1.090532 2.171863 7.702693 6.222839 5.310797 4.955869 8.868760 7.964762 7.079060 5.798451 1.783111 0.000000 3.681250 2.397807 6.831339 6.304366 5.143014 6.932312 4.904408 3.598746 2.165920 1.091167 7.799248 7.572420 5.512137 6.061075 9.029791 8.240409 8.171493 7.541167 2.652199 2.446548 0.000000 3.017657 2.423637 6.331661 5.355434 5.005732 6.501640 4.385495 3.111864 2.169920 1.090827 7.404620 6.611253 5.135791 5.433332 8.425470 8.146452 6.937096 6.770028 2.444763 3.077145 1.782309 0.000000 6.615857 5.130698 2.077828 5.531032 2.444444 4.925544 3.971966 4.941159 7.492091 6.893146 1.090981 6.651786 2.559679 4.698361 2.155010 2.160947 7.296402 7.743246 8.461965 7.731259 7.484277 7.095217 0.000000 4.813226 6.595915 4.405884 2.077712 6.042394 2.449586 4.000519 4.862189 6.626542 7.270926 5.626291 1.090657 4.825387 2.553065 5.554556 6.259483 2.156602 2.161187 7.108550 6.927189 8.285730 7.416671 6.395963 0.000000 8.356659 7.436764 3.340176 6.476028 4.796199 5.683567 5.656316 6.876077 9.540416 9.131152 2.143080 7.174360 4.484675 5.788891 1.092691 2.798179 7.685483 8.424959 10.463639 9.787457 9.824896 9.280801 2.502654 6.595923 0.000000 7.169887 6.587259 2.617092 5.128727 4.317743 4.886135 4.656741 5.841318 8.480636 8.112283 2.161164 5.848231 3.748281 4.714203 1.092348 3.484157 6.157762 7.214504 9.308975 8.880544 8.922896 8.121776 2.481202 5.409025 1.773134 0.000000 7.410285 7.089270 2.635245 5.191472 4.696741 4.246160 4.805882 6.147168 8.801255 8.662629 2.159918 5.673599 3.972859 4.532812 1.093414 2.786279 6.293746 6.885098 9.680308 9.020011 9.461124 8.862166 3.064946 4.974891 1.773903 1.778582 0.000000 7.138717 6.409393 2.691377 5.690517 3.929578 3.969707 4.510998 5.728712 8.206766 8.106899 2.158174 6.378486 3.527145 4.541792 2.774851 1.093388 7.443394 7.180628 9.215068 8.128329 8.707671 8.600959 3.066348 5.765657 3.133105 3.772373 2.573179 0.000000 8.103796 6.768799 3.384783 6.885461 4.025653 5.476284 5.397233 6.489191 8.974335 8.584319 2.146730 7.751427 4.082254 5.792762 2.805101 1.093041 8.665534 8.669721 10.016093 8.947167 9.075880 9.015048 2.504242 7.221810 2.619951 3.800336 3.156513 1.774903 0.000000 6.673102 5.281432 2.704947 5.931997 2.745389 4.460655 4.116942 5.062515 7.397088 7.070862 2.167897 6.940719 2.896923 4.710220 3.485275 1.091524 8.006455 7.660664 8.462716 7.278474 7.516104 7.623793 2.498360 6.576763 3.798758 4.311266 3.779180 1.778409 1.771753 0.000000 5.619885 7.852954 6.371031 3.344291 7.819637 4.803009 5.682073 6.177917 7.389784 8.085128 7.592683 2.140917 6.664760 4.480217 7.341159 8.484409 1.092670 2.798349 7.540784 7.928569 9.158631 7.943282 8.194586 2.505846 8.356983 6.882079 6.878429 8.107400 9.410184 8.826711 0.000000 5.161987 6.852417 5.108393 2.619491 6.560416 4.316804 4.686630 5.300210 6.928991 7.312192 6.256014 2.160782 5.455167 3.740273 5.966852 7.344914 1.092223 3.484686 7.225593 7.570405 8.399933 7.087306 6.737885 2.481505 6.971532 5.366971 5.687131 7.141267 8.218823 7.735174 1.773026 0.000000 4.289037 6.553201 5.972322 2.638424 6.977456 4.697950 4.821818 5.003894 5.962804 6.575321 7.303514 2.158867 5.947064 3.967436 7.310419 8.302527 1.093313 2.787050 6.037676 6.647970 7.652891 6.320423 7.713048 3.065585 8.365626 6.773796 7.084382 8.123108 9.272244 8.488225 1.773747 1.779071 0.000000 3.768689 6.126030 5.466456 2.698168 6.386452 2.757389 4.113454 4.434673 5.336284 6.399497 6.838617 2.167628 5.338832 2.893318 7.244611 7.160842 3.485163 1.091402 5.709669 5.380204 7.295922 6.771853 7.529252 2.504501 8.299144 7.265767 6.758452 6.674100 8.227147 7.111776 3.803427 4.310608 3.773808 0.000000 3.363917 6.158104 6.184971 2.710003 6.919594 3.954202 4.537722 4.520534 4.939611 6.031727 7.633426 2.159498 5.919015 3.548099 7.986310 8.230451 2.768038 1.092726 5.023583 5.271767 6.995804 6.159934 8.166882 3.067565 9.076251 7.774749 7.636395 7.901979 9.300236 8.185687 3.118153 3.768954 2.566250 1.778098 0.000000 4.928015 7.495924 6.537123 3.388462 7.730804 4.025267 5.408629 5.762880 6.566928 7.627937 7.876194 2.142916 6.603778 4.076474 7.989487 8.366726 2.814522 1.093040 6.740285 6.779311 8.591748 7.805981 8.592578 2.494601 9.042697 7.855180 7.418180 7.834489 9.391712 8.484097 2.629876 3.805840 3.172680 1.771673 1.774250 0.000000 C12H18O4S2 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 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6243,-.1685,-.1194;1.1851,-2.7354,.2687;-2.4371,-.1346,.1704;.5449,1.8822,.3725;-1.5525,-2.2163,.1275;-.7633,1.5643,-1.4386;-.1274,-.3202,-.106;1.062,-.9929,.01;3.6163,-1.6935,-.3661;3.0099,-2.7655,.5122;-3.8058,-.6644,.2863;.69,3.3271,.0903;-1.4163,-1.0006,.0599;-.1611,1.1288,-.4731;-4.6096,.437,.9495;-4.3124,-1.038,-1.097;.992,3.9692,1.4291;1.786,3.5232,-.943;4.6408,-1.4614,-.0713;3.5914,-1.9662,-1.4217;3.3522,-3.7607,.224;3.2264,-2.5968,1.5679;-3.7613,-1.5439,.9303;-.27,3.6733,-.2944;-5.6405,.1015,1.0865;-4.1936,.6862,1.9283;-4.6177,1.3367,.3282;-4.3266,-.1581,-1.746;-5.3304,-1.428,-1.0179;-3.6841,-1.8052,-1.5532;1.0911,5.0493,1.2972;.1868,3.7798,2.1424;1.9289,3.5831,1.8397;1.5551,2.9936,-1.869;2.7436,3.1647,-.5575;1.8795,4.5885,-1.169; 0.3727135 0.2829585 0.1765718 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= 520 RedAO= T EigKep= 1.37D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.59D-07 NBFU= 519 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= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.74510708135 -1565.74510708 1 1.561410862002e+03 -7.073381495609e+03 2.255665748955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11121 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= 780000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.40D-14 1.00D-09 XBig12= 2.61D+02 1.05D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.40D-14 1.00D-09 XBig12= 4.82D+01 9.93D-01. 108 vectors produced by pass 2 Test12= 3.40D-14 1.00D-09 XBig12= 6.04D-01 1.11D-01. 108 vectors produced by pass 3 Test12= 3.40D-14 1.00D-09 XBig12= 3.41D-03 6.58D-03. 108 vectors produced by pass 4 Test12= 3.40D-14 1.00D-09 XBig12= 8.68D-06 2.05D-04. 83 vectors produced by pass 5 Test12= 3.40D-14 1.00D-09 XBig12= 1.61D-08 1.08D-05. 35 vectors produced by pass 6 Test12= 3.40D-14 1.00D-09 XBig12= 2.44D-11 5.76D-07. 3 vectors produced by pass 7 Test12= 3.40D-14 1.00D-09 XBig12= 4.02D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 661 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.646 -25.128 302.211 9.021 -8.940 217.772 349.116 -18.075 320.702 11.841 -12.111 228.870 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54590.300S 2022-12-14T22:19:59.000 -88.87825 -88.87734 -19.17764 -19.16968 -19.12708 -19.12016 -10.32390 -10.31702 -10.27075 -10.23446 -10.23243 -10.21403 -10.21167 -10.20509 -10.15847 -10.15799 -10.15739 -10.15671 -7.96368 -7.96335 -5.92737 -5.92715 -5.92336 -5.92314 -5.91814 -5.91757 -1.12145 -1.11087 -1.03425 -1.02682 -0.88830 -0.82598 -0.79948 -0.78928 -0.76290 -0.72734 -0.69395 -0.69241 -0.65799 -0.63696 -0.61125 -0.57374 -0.56352 -0.55435 -0.54120 -0.49862 -0.49467 -0.48897 -0.48354 -0.47255 -0.46820 -0.45265 -0.44720 -0.43143 -0.42015 -0.41652 -0.40422 -0.40037 -0.39881 -0.39822 -0.38825 -0.38752 -0.38083 -0.37076 -0.36301 -0.36208 -0.36049 -0.35423 -0.34045 -0.33823 -0.32943 -0.31565 -0.31344 -0.30361 -0.28724 -0.25793 -0.23898 -0.06740 -0.02392 -0.01262 0.00382 0.01699 0.01834 0.02116 0.02329 0.02784 0.03619 0.03870 0.03956 0.04416 0.04665 0.05178 0.05832 0.05978 0.06185 0.06441 0.06615 0.07064 0.07537 0.07786 0.07931 0.08431 0.08826 0.09247 0.09475 0.09821 0.10095 0.10264 0.10713 0.11347 0.11396 0.11869 0.12056 0.12381 0.12708 0.12886 0.13212 0.13347 0.13523 0.13756 0.14618 0.15420 0.15599 0.15784 0.16024 0.16482 0.16875 0.17536 0.17665 0.18440 0.18722 0.18785 0.19448 0.19753 0.20247 0.20395 0.20729 0.21215 0.21633 0.22241 0.22805 0.23010 0.23111 0.23219 0.23349 0.23729 0.23929 0.24362 0.24711 0.25520 0.26192 0.26379 0.26516 0.27093 0.27425 0.27474 0.27789 0.28517 0.28852 0.29135 0.29291 0.29674 0.30213 0.30325 0.30825 0.31313 0.31626 0.32050 0.32690 0.33364 0.33863 0.34548 0.35033 0.35608 0.35853 0.36171 0.36279 0.36843 0.37624 0.38111 0.38480 0.39541 0.39920 0.40336 0.41130 0.41652 0.41936 0.42167 0.42997 0.43514 0.45161 0.45828 0.46156 0.46555 0.46782 0.47905 0.49203 0.49827 0.50204 0.51351 0.52626 0.53019 0.54106 0.54578 0.55302 0.56356 0.56508 0.56884 0.57400 0.57908 0.58455 0.59950 0.60588 0.62733 0.63128 0.63996 0.64121 0.64775 0.65425 0.65683 0.66354 0.66747 0.66926 0.67766 0.68667 0.68851 0.69004 0.69318 0.70030 0.70416 0.71124 0.71593 0.72006 0.72127 0.73257 0.73729 0.74288 0.74583 0.74783 0.76199 0.77299 0.78337 0.78616 0.78913 0.79018 0.80271 0.80835 0.82555 0.84689 0.85225 0.86721 0.87367 0.87570 0.88982 0.90807 0.91576 0.93208 0.93921 0.95128 0.95875 0.97032 0.98410 0.99722 1.00543 1.02379 1.03591 1.04317 1.05908 1.07332 1.07994 1.09197 1.10720 1.11850 1.12606 1.13139 1.14722 1.15631 1.16332 1.17672 1.18324 1.20167 1.21464 1.22338 1.24113 1.24702 1.27581 1.28163 1.28819 1.30878 1.31987 1.33173 1.34219 1.34791 1.36935 1.38773 1.39638 1.43074 1.43201 1.44386 1.45312 1.46660 1.46827 1.47566 1.47897 1.48962 1.49387 1.50139 1.51394 1.53088 1.54812 1.55516 1.55652 1.56094 1.56417 1.57745 1.57902 1.58376 1.58766 1.58799 1.59859 1.60119 1.60577 1.62256 1.62758 1.63582 1.65133 1.65787 1.66509 1.68119 1.68634 1.69084 1.69443 1.69971 1.70238 1.71335 1.73073 1.74323 1.74846 1.76766 1.78051 1.78662 1.79482 1.79832 1.80731 1.81326 1.82560 1.83191 1.84080 1.86062 1.86937 1.87966 1.89913 1.92050 1.93395 1.94583 1.95264 1.96255 1.96686 1.98353 2.00481 2.01886 2.02521 2.03511 2.04491 2.06545 2.07358 2.07704 2.08641 2.12157 2.13407 2.14164 2.15347 2.15924 2.16957 2.17477 2.19037 2.23272 2.25742 2.28012 2.28545 2.29650 2.31298 2.34278 2.36864 2.37490 2.38043 2.38372 2.42700 2.47175 2.48597 2.48782 2.50639 2.50932 2.51616 2.52668 2.53188 2.53331 2.53527 2.53663 2.53876 2.56814 2.58108 2.58589 2.59022 2.60445 2.61176 2.63500 2.64532 2.65686 2.66638 2.67012 2.68153 2.68457 2.70857 2.71476 2.72018 2.72615 2.74881 2.76164 2.77628 2.79438 2.81592 2.81735 2.82944 2.86287 2.86785 2.87454 2.89812 2.91326 2.92210 2.95413 2.95787 2.96659 2.97494 3.00361 3.02716 3.03886 3.05226 3.08696 3.10226 3.11354 3.15254 3.16860 3.17195 3.18747 3.22683 3.25081 3.26128 3.28200 3.29411 3.31105 3.35826 3.37004 3.41586 3.41933 3.44579 3.59293 3.60235 3.66305 3.68860 3.75759 3.79204 3.79459 3.80477 3.80685 3.80771 3.84603 3.84716 3.85904 3.85955 3.98606 3.99688 4.08789 4.10020 4.11572 4.12932 4.17162 4.19170 4.26278 4.32348 4.34696 5.05166 5.07331 5.10239 5.13193 5.23747 5.24364 5.34875 5.39018 5.60185 5.67331 5.88588 5.89742 7.93974 8.02800 17.30916 17.31779 17.43441 17.47046 17.51347 17.52670 23.52614 23.81529 23.81783 23.82744 23.83797 23.85642 23.88323 23.97424 23.98066 23.98692 23.99272 24.06847 49.90448 49.91453 50.00160 50.02685 189.10824 189.21450 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 S S O O O O 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 -0.350844 -0.254365 0.040309 0.128034 -0.312231 -0.337315 1.138714 0.810187 -0.252992 -0.436373 -0.106054 -0.050793 -0.502450 -0.985479 -0.560628 -0.319813 -0.584654 -0.400552 0.232252 0.240860 0.234397 0.245477 0.185726 0.192388 0.170425 0.163686 0.166090 0.163693 0.168423 0.163533 0.170775 0.165502 0.165148 0.174101 0.166694 0.168129 -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 S S O O O O C C C C C C C C C C C C -0.350844 -0.254365 0.040309 0.128034 -0.312231 -0.337315 1.138714 0.810187 0.220120 0.043501 0.079672 0.141595 -0.502450 -0.985479 -0.060427 0.175835 -0.083229 0.108373 0.00000 2.30028350e+00 2.75465495e-01 8.48068052e-01 3.47646364e+02 -2.51280862e+01 3.02211025e+02 9.02076875e+00 -8.93999309e+00 2.17772408e+02 -4.6795 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Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 272.2559999999998 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isoprothiolane CONF6 water 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 32 32 16 16 16 16 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 31.9720718 31.9720718 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 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 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 13.6000000 13.6000000 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 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 538 A 520 A 520 820 538 77 77 1690.5829188768 36 36 36 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 -0.0363281433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.968343 0.000000 5.069775 4.460291 0.000000 2.961637 4.662924 3.605534 0.000000 4.658382 2.789973 2.262315 4.610513 0.000000 4.027244 5.019824 2.876916 2.256640 4.167575 0.000000 2.755928 2.774198 2.333540 2.351923 2.383412 2.394082 0.000000 1.771196 1.765863 3.606427 2.943667 2.889021 3.459749 1.371420 0.000000 1.835900 2.720139 6.273839 4.771227 5.218563 5.562740 3.996078 2.675133 0.000000 2.700375 1.841191 6.058686 5.262758 4.611397 6.065436 4.025415 2.681071 1.512727 0.000000 6.462004 5.403596 1.472340 5.041953 2.740644 4.147272 3.715286 4.886785 7.521473 7.135787 0.000000 4.000570 6.085294 4.665595 1.479329 5.979940 2.749031 3.742942 4.336756 5.829040 6.532934 6.015244 0.000000 4.129272 3.133774 1.343195 3.500571 1.225250 3.041440 1.466823 2.478845 5.097870 4.786484 2.423691 4.813087 0.000000 3.093009 4.158720 2.681464 1.334535 3.672444 1.218376 1.495222 2.496285 4.716526 5.117784 4.132394 2.423670 2.528605 0.000000 7.337494 6.641259 2.377735 5.384251 4.130575 4.665654 4.666662 5.924109 8.598549 8.276686 1.516233 6.097272 3.613218 4.721417 0.000000 7.059018 5.913455 2.437098 5.854889 3.241109 4.414160 4.360208 5.487463 7.989235 7.693474 1.519774 6.744443 3.118852 4.724146 2.540086 0.000000 4.709830 6.807019 5.493975 2.381607 6.813937 4.133849 4.691371 5.161532 6.494259 7.090001 6.767287 1.515221 5.689752 3.607762 6.639663 7.719469 0.000000 3.874187 6.403063 5.696783 2.442123 6.725611 3.252986 4.374199 4.672010 5.558432 6.569828 7.093419 1.519088 5.632480 3.121711 7.349205 7.617017 2.540961 0.000000 2.395879 3.698699 7.205207 5.305980 6.242308 6.342602 4.902980 3.610193 1.091041 2.168168 8.491689 6.210064 6.075998 5.470755 9.498213 9.021695 6.712404 5.809967 0.000000 2.421399 3.039628 6.498645 5.225982 5.377960 5.606100 4.274331 3.065092 1.090532 2.171863 7.702693 6.222839 5.310797 4.955869 8.868760 7.964762 7.079060 5.798451 1.783111 0.000000 3.681250 2.397807 6.831339 6.304366 5.143014 6.932312 4.904408 3.598746 2.165920 1.091167 7.799248 7.572420 5.512137 6.061075 9.029791 8.240409 8.171493 7.541167 2.652199 2.446548 0.000000 3.017657 2.423637 6.331661 5.355434 5.005732 6.501640 4.385495 3.111864 2.169920 1.090827 7.404620 6.611253 5.135791 5.433332 8.425470 8.146452 6.937096 6.770028 2.444763 3.077145 1.782309 0.000000 6.615857 5.130698 2.077828 5.531032 2.444444 4.925544 3.971966 4.941159 7.492091 6.893146 1.090981 6.651786 2.559679 4.698361 2.155010 2.160947 7.296402 7.743246 8.461965 7.731259 7.484277 7.095217 0.000000 4.813226 6.595915 4.405884 2.077712 6.042394 2.449586 4.000519 4.862189 6.626542 7.270926 5.626291 1.090657 4.825387 2.553065 5.554556 6.259483 2.156602 2.161187 7.108550 6.927189 8.285730 7.416671 6.395963 0.000000 8.356659 7.436764 3.340176 6.476028 4.796199 5.683567 5.656316 6.876077 9.540416 9.131152 2.143080 7.174360 4.484675 5.788891 1.092691 2.798179 7.685483 8.424959 10.463639 9.787457 9.824896 9.280801 2.502654 6.595923 0.000000 7.169887 6.587259 2.617092 5.128727 4.317743 4.886135 4.656741 5.841318 8.480636 8.112283 2.161164 5.848231 3.748281 4.714203 1.092348 3.484157 6.157762 7.214504 9.308975 8.880544 8.922896 8.121776 2.481202 5.409025 1.773134 0.000000 7.410285 7.089270 2.635245 5.191472 4.696741 4.246160 4.805882 6.147168 8.801255 8.662629 2.159918 5.673599 3.972859 4.532812 1.093414 2.786279 6.293746 6.885098 9.680308 9.020011 9.461124 8.862166 3.064946 4.974891 1.773903 1.778582 0.000000 7.138717 6.409393 2.691377 5.690517 3.929578 3.969707 4.510998 5.728712 8.206766 8.106899 2.158174 6.378486 3.527145 4.541792 2.774851 1.093388 7.443394 7.180628 9.215068 8.128329 8.707671 8.600959 3.066348 5.765657 3.133105 3.772373 2.573179 0.000000 8.103796 6.768799 3.384783 6.885461 4.025653 5.476284 5.397233 6.489191 8.974335 8.584319 2.146730 7.751427 4.082254 5.792762 2.805101 1.093041 8.665534 8.669721 10.016093 8.947167 9.075880 9.015048 2.504242 7.221810 2.619951 3.800336 3.156513 1.774903 0.000000 6.673102 5.281432 2.704947 5.931997 2.745389 4.460655 4.116942 5.062515 7.397088 7.070862 2.167897 6.940719 2.896923 4.710220 3.485275 1.091524 8.006455 7.660664 8.462716 7.278474 7.516104 7.623793 2.498360 6.576763 3.798758 4.311266 3.779180 1.778409 1.771753 0.000000 5.619885 7.852954 6.371031 3.344291 7.819637 4.803009 5.682073 6.177917 7.389784 8.085128 7.592683 2.140917 6.664760 4.480217 7.341159 8.484409 1.092670 2.798349 7.540784 7.928569 9.158631 7.943282 8.194586 2.505846 8.356983 6.882079 6.878429 8.107400 9.410184 8.826711 0.000000 5.161987 6.852417 5.108393 2.619491 6.560416 4.316804 4.686630 5.300210 6.928991 7.312192 6.256014 2.160782 5.455167 3.740273 5.966852 7.344914 1.092223 3.484686 7.225593 7.570405 8.399933 7.087306 6.737885 2.481505 6.971532 5.366971 5.687131 7.141267 8.218823 7.735174 1.773026 0.000000 4.289037 6.553201 5.972322 2.638424 6.977456 4.697950 4.821818 5.003894 5.962804 6.575321 7.303514 2.158867 5.947064 3.967436 7.310419 8.302527 1.093313 2.787050 6.037676 6.647970 7.652891 6.320423 7.713048 3.065585 8.365626 6.773796 7.084382 8.123108 9.272244 8.488225 1.773747 1.779071 0.000000 3.768689 6.126030 5.466456 2.698168 6.386452 2.757389 4.113454 4.434673 5.336284 6.399497 6.838617 2.167628 5.338832 2.893318 7.244611 7.160842 3.485163 1.091402 5.709669 5.380204 7.295922 6.771853 7.529252 2.504501 8.299144 7.265767 6.758452 6.674100 8.227147 7.111776 3.803427 4.310608 3.773808 0.000000 3.363917 6.158104 6.184971 2.710003 6.919594 3.954202 4.537722 4.520534 4.939611 6.031727 7.633426 2.159498 5.919015 3.548099 7.986310 8.230451 2.768038 1.092726 5.023583 5.271767 6.995804 6.159934 8.166882 3.067565 9.076251 7.774749 7.636395 7.901979 9.300236 8.185687 3.118153 3.768954 2.566250 1.778098 0.000000 4.928015 7.495924 6.537123 3.388462 7.730804 4.025267 5.408629 5.762880 6.566928 7.627937 7.876194 2.142916 6.603778 4.076474 7.989487 8.366726 2.814522 1.093040 6.740285 6.779311 8.591748 7.805981 8.592578 2.494601 9.042697 7.855180 7.418180 7.834489 9.391712 8.484097 2.629876 3.805840 3.172680 1.771673 1.774250 0.000000 C12H18O4S2 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 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6243,-.1685,-.1194;1.1851,-2.7354,.2687;-2.4371,-.1346,.1704;.5449,1.8822,.3725;-1.5525,-2.2163,.1275;-.7633,1.5643,-1.4386;-.1274,-.3202,-.106;1.062,-.9929,.01;3.6163,-1.6935,-.3661;3.0099,-2.7655,.5122;-3.8058,-.6644,.2863;.69,3.3271,.0903;-1.4163,-1.0006,.0599;-.1611,1.1288,-.4731;-4.6096,.437,.9495;-4.3124,-1.038,-1.097;.992,3.9692,1.4291;1.786,3.5232,-.943;4.6408,-1.4614,-.0713;3.5914,-1.9662,-1.4217;3.3522,-3.7607,.224;3.2264,-2.5968,1.5679;-3.7613,-1.5439,.9303;-.27,3.6733,-.2944;-5.6405,.1015,1.0865;-4.1936,.6862,1.9283;-4.6177,1.3367,.3282;-4.3266,-.1581,-1.746;-5.3304,-1.428,-1.0179;-3.6841,-1.8052,-1.5532;1.0911,5.0493,1.2972;.1868,3.7798,2.1424;1.9289,3.5831,1.8397;1.5551,2.9936,-1.869;2.7436,3.1647,-.5575;1.8795,4.5885,-1.169; 0.3727135 0.2829585 0.1765718 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= 520 RedAO= T EigKep= 1.37D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.59D-07 NBFU= 519 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= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.74510708134 -1565.74510708 1 1.561410861478e+03 -7.073381497721e+03 2.255665751592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 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. PT602.200S 2022-12-14T22:20:27.000 -88.87825 -88.87734 -19.17764 -19.16968 -19.12708 -19.12016 -10.32390 -10.31702 -10.27075 -10.23446 -10.23243 -10.21403 -10.21167 -10.20509 -10.15847 -10.15799 -10.15739 -10.15671 -7.96368 -7.96335 -5.92737 -5.92715 -5.92336 -5.92314 -5.91814 -5.91757 -1.12145 -1.11087 -1.03425 -1.02682 -0.88830 -0.82598 -0.79948 -0.78928 -0.76290 -0.72734 -0.69395 -0.69241 -0.65799 -0.63696 -0.61125 -0.57374 -0.56352 -0.55435 -0.54120 -0.49862 -0.49467 -0.48897 -0.48354 -0.47255 -0.46820 -0.45265 -0.44720 -0.43143 -0.42015 -0.41652 -0.40422 -0.40037 -0.39881 -0.39822 -0.38825 -0.38752 -0.38083 -0.37076 -0.36301 -0.36208 -0.36049 -0.35423 -0.34045 -0.33823 -0.32943 -0.31565 -0.31344 -0.30361 -0.28724 -0.25793 -0.23898 -0.06740 -0.02392 -0.01262 0.00382 0.01699 0.01834 0.02116 0.02329 0.02784 0.03619 0.03870 0.03956 0.04416 0.04665 0.05178 0.05832 0.05978 0.06185 0.06441 0.06615 0.07064 0.07537 0.07786 0.07931 0.08431 0.08826 0.09247 0.09475 0.09821 0.10095 0.10264 0.10713 0.11347 0.11396 0.11869 0.12056 0.12381 0.12708 0.12886 0.13212 0.13347 0.13523 0.13756 0.14618 0.15420 0.15599 0.15784 0.16025 0.16482 0.16875 0.17536 0.17665 0.18440 0.18722 0.18785 0.19448 0.19753 0.20247 0.20395 0.20729 0.21215 0.21633 0.22241 0.22805 0.23010 0.23111 0.23219 0.23349 0.23729 0.23929 0.24362 0.24711 0.25520 0.26192 0.26379 0.26516 0.27093 0.27425 0.27474 0.27789 0.28517 0.28852 0.29135 0.29291 0.29674 0.30213 0.30325 0.30825 0.31313 0.31626 0.32050 0.32690 0.33364 0.33863 0.34548 0.35033 0.35608 0.35853 0.36171 0.36279 0.36843 0.37624 0.38111 0.38480 0.39541 0.39920 0.40336 0.41130 0.41652 0.41936 0.42167 0.42997 0.43514 0.45161 0.45828 0.46156 0.46555 0.46782 0.47905 0.49203 0.49827 0.50204 0.51351 0.52626 0.53019 0.54106 0.54578 0.55302 0.56356 0.56508 0.56884 0.57400 0.57908 0.58455 0.59950 0.60588 0.62733 0.63128 0.63996 0.64121 0.64775 0.65425 0.65683 0.66354 0.66747 0.66926 0.67766 0.68667 0.68851 0.69004 0.69318 0.70030 0.70416 0.71124 0.71593 0.72006 0.72127 0.73257 0.73729 0.74288 0.74583 0.74783 0.76199 0.77299 0.78337 0.78616 0.78913 0.79018 0.80271 0.80835 0.82555 0.84689 0.85225 0.86721 0.87367 0.87570 0.88982 0.90807 0.91576 0.93208 0.93921 0.95128 0.95875 0.97032 0.98410 0.99722 1.00543 1.02379 1.03591 1.04317 1.05908 1.07332 1.07994 1.09197 1.10720 1.11850 1.12606 1.13139 1.14722 1.15631 1.16332 1.17672 1.18324 1.20167 1.21464 1.22338 1.24113 1.24702 1.27581 1.28163 1.28819 1.30878 1.31987 1.33173 1.34219 1.34791 1.36935 1.38773 1.39638 1.43074 1.43201 1.44386 1.45312 1.46660 1.46827 1.47566 1.47897 1.48962 1.49387 1.50139 1.51394 1.53088 1.54812 1.55516 1.55652 1.56094 1.56417 1.57745 1.57902 1.58376 1.58766 1.58799 1.59859 1.60119 1.60577 1.62256 1.62758 1.63582 1.65133 1.65787 1.66509 1.68119 1.68634 1.69084 1.69443 1.69971 1.70238 1.71335 1.73073 1.74323 1.74846 1.76766 1.78051 1.78662 1.79482 1.79832 1.80731 1.81326 1.82560 1.83191 1.84080 1.86062 1.86937 1.87966 1.89913 1.92050 1.93395 1.94583 1.95264 1.96255 1.96686 1.98353 2.00481 2.01886 2.02521 2.03511 2.04491 2.06545 2.07358 2.07704 2.08641 2.12157 2.13407 2.14164 2.15347 2.15924 2.16957 2.17477 2.19037 2.23272 2.25742 2.28012 2.28545 2.29650 2.31298 2.34278 2.36864 2.37490 2.38043 2.38372 2.42700 2.47175 2.48597 2.48782 2.50639 2.50932 2.51616 2.52668 2.53188 2.53331 2.53527 2.53663 2.53876 2.56814 2.58108 2.58589 2.59022 2.60445 2.61176 2.63500 2.64532 2.65686 2.66638 2.67012 2.68153 2.68457 2.70857 2.71476 2.72018 2.72615 2.74881 2.76164 2.77628 2.79438 2.81592 2.81735 2.82944 2.86287 2.86785 2.87454 2.89812 2.91326 2.92210 2.95413 2.95787 2.96659 2.97494 3.00361 3.02716 3.03886 3.05226 3.08697 3.10226 3.11354 3.15254 3.16860 3.17195 3.18747 3.22683 3.25081 3.26128 3.28200 3.29411 3.31105 3.35826 3.37004 3.41586 3.41933 3.44579 3.59293 3.60235 3.66305 3.68860 3.75759 3.79204 3.79459 3.80477 3.80685 3.80771 3.84603 3.84716 3.85904 3.85955 3.98606 3.99688 4.08789 4.10020 4.11572 4.12932 4.17162 4.19170 4.26278 4.32348 4.34696 5.05166 5.07331 5.10239 5.13193 5.23747 5.24364 5.34875 5.39018 5.60185 5.67331 5.88588 5.89742 7.93974 8.02800 17.30916 17.31779 17.43441 17.47046 17.51347 17.52670 23.52614 23.81529 23.81783 23.82744 23.83797 23.85642 23.88323 23.97424 23.98066 23.98692 23.99272 24.06847 49.90448 49.91453 50.00160 50.02685 189.10824 189.21450 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 S S O O O O 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 -0.350844 -0.254365 0.040309 0.128034 -0.312231 -0.337315 1.138714 0.810187 -0.252992 -0.436373 -0.106054 -0.050793 -0.502449 -0.985479 -0.560628 -0.319813 -0.584654 -0.400552 0.232252 0.240860 0.234397 0.245477 0.185726 0.192388 0.170425 0.163686 0.166090 0.163693 0.168423 0.163532 0.170775 0.165502 0.165148 0.174101 0.166694 0.168129 -0.00000 5.8467 0.7002 2.1556 6.2707 -86.1053 -111.7866 -127.2681 -11.2666 -4.1299 3.6902 22.2814 -3.3999 -18.8814 -11.2666 -4.1299 3.6902 6.8635 64.4823 9.2110 67.5794 -58.8400 7.1389 2.0335 -7.6128 9.0426 -7.5486 -3812.2347 -3065.8782 -556.5344 -127.6365 -30.1584 -96.6031 1.5560 -13.8308 8.1195 -1191.5826 -844.3206 -663.3040 -5.8268 3.9413 -3.6375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-332 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction isoprothiolane CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.7451071 RMSD=4.461e-09 Dipole=-1.5755814,-1.7530152,0.7286181 Quadrupole=14.6342478,-1.8731706,-12.7610772,9.1722799,7.1448972,0.7863693 PG=C01 [X(C12H18O4S2)] 0 -2.0439570955 -1.6787699925 -0.4147118463 0 -2.7926850774 1.185858248 -0.2040656046 0 1.6099343552 1.7836457265 0.1880908728 0 0.7996309053 -1.7225153652 0.4119613806 0 -0.4414556526 2.6855314356 -0.1225077963 0 1.7389946519 -0.6515879017 -1.3382198449 0 -0.1566070358 0.3225104823 -0.247597539 0 -1.4886294902 -0.002728056 -0.2746014567 0 -3.7709570494 -1.261415178 -0.8771141818 0 -4.1622249886 -0.0382245898 -0.0777030304 0 2.227113605 3.1124989281 0.3330837799 0 1.7098338748 -2.8801414433 0.2710867843 0 0.2946390645 1.7072767036 -0.0733272707 0 0.8956791628 -0.718008461 -0.461380096 0 3.4817832754 2.8867876637 1.1539502078 0 2.4990461105 3.6869109785 -1.0474288233 0 1.7737382765 -3.5104059961 1.6475231656 0 1.1687040115 -3.8090220199 -0.8022207416 0 -4.3887591353 -2.1242493716 -0.6237224729 0 -3.81691866 -1.0805376463 -1.9515588152 0 -5.0537715036 0.4395783584 -0.4869632688 0 -4.3257684707 -0.2752453367 0.9744273334 0 1.5224771026 3.7411110851 0.8795036095 0 2.6846339041 -2.4842654571 -0.0162784236 0 3.9841303222 3.8430208268 1.3189950706 0 3.2373977326 2.451733605 2.1256644885 0 4.1711187493 2.2191811186 0.6298578294 0 3.1825211433 3.0370360972 -1.6006215103 0 2.9616368305 4.6720569898 -0.9462530693 0 1.5748903488 3.797279403 -1.6176747968 0 2.4519199206 -4.3667392195 1.6212200237 0 2.1457624995 -2.7966039606 2.3857889947 0 0.7856068596 -3.8605472005 1.9578935107 0 1.0823100928 -3.2959565028 -1.7616263571 0 0.1872365212 -4.1942442396 -0.5152092272 0 1.8516861545 -4.6538063661 -0.9230986393 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.044,-1.6788,-.4147;-2.7927,1.1859,-.2041;1.6099,1.7836,.1881;.7996,-1.7225,.412;-.4415,2.6855,-.1225;1.739,-.6516,-1.3382;-.1566,.3225,-.2476;-1.4886,-.0027,-.2746;-3.771,-1.2614,-.8771;-4.1622,-.0382,-.0777;2.2271,3.1125,.3331;1.7098,-2.8801,.2711;.2946,1.7073,-.0733;.8957,-.718,-.4614;3.4818,2.8868,1.154;2.499,3.6869,-1.0474;1.7737,-3.5104,1.6475;1.1687,-3.809,-.8022;-4.3888,-2.1242,-.6237;-3.8169,-1.0805,-1.9516;-5.0538,.4396,-.487;-4.3258,-.2752,.9744;1.5225,3.7411,.8795;2.6846,-2.4843,-.0163;3.9841,3.843,1.319;3.2374,2.4517,2.1257;4.1711,2.2192,.6299;3.1825,3.037,-1.6006;2.9616,4.6721,-.9463;1.5749,3.7973,-1.6177;2.4519,-4.3667,1.6212;2.1458,-2.7966,2.3858;.7856,-3.8605,1.9579;1.0823,-3.296,-1.7616;.1872,-4.1942,-.5152;1.8517,-4.6538,-.9231; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 isoprothiolane CONF6 water 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 32 32 16 16 16 16 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 31.9720718 31.9720718 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 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 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 13.6000000 13.6000000 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 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 538 A 520 A 520 820 538 77 77 1690.5829188768 36 36 36 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 -0.0363281433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.968343 0.000000 5.069775 4.460291 0.000000 2.961637 4.662924 3.605534 0.000000 4.658382 2.789973 2.262315 4.610513 0.000000 4.027244 5.019824 2.876916 2.256640 4.167575 0.000000 2.755928 2.774198 2.333540 2.351923 2.383412 2.394082 0.000000 1.771196 1.765863 3.606427 2.943667 2.889021 3.459749 1.371420 0.000000 1.835900 2.720139 6.273839 4.771227 5.218563 5.562740 3.996078 2.675133 0.000000 2.700375 1.841191 6.058686 5.262758 4.611397 6.065436 4.025415 2.681071 1.512727 0.000000 6.462004 5.403596 1.472340 5.041953 2.740644 4.147272 3.715286 4.886785 7.521473 7.135787 0.000000 4.000570 6.085294 4.665595 1.479329 5.979940 2.749031 3.742942 4.336756 5.829040 6.532934 6.015244 0.000000 4.129272 3.133774 1.343195 3.500571 1.225250 3.041440 1.466823 2.478845 5.097870 4.786484 2.423691 4.813087 0.000000 3.093009 4.158720 2.681464 1.334535 3.672444 1.218376 1.495222 2.496285 4.716526 5.117784 4.132394 2.423670 2.528605 0.000000 7.337494 6.641259 2.377735 5.384251 4.130575 4.665654 4.666662 5.924109 8.598549 8.276686 1.516233 6.097272 3.613218 4.721417 0.000000 7.059018 5.913455 2.437098 5.854889 3.241109 4.414160 4.360208 5.487463 7.989235 7.693474 1.519774 6.744443 3.118852 4.724146 2.540086 0.000000 4.709830 6.807019 5.493975 2.381607 6.813937 4.133849 4.691371 5.161532 6.494259 7.090001 6.767287 1.515221 5.689752 3.607762 6.639663 7.719469 0.000000 3.874187 6.403063 5.696783 2.442123 6.725611 3.252986 4.374199 4.672010 5.558432 6.569828 7.093419 1.519088 5.632480 3.121711 7.349205 7.617017 2.540961 0.000000 2.395879 3.698699 7.205207 5.305980 6.242308 6.342602 4.902980 3.610193 1.091041 2.168168 8.491689 6.210064 6.075998 5.470755 9.498213 9.021695 6.712404 5.809967 0.000000 2.421399 3.039628 6.498645 5.225982 5.377960 5.606100 4.274331 3.065092 1.090532 2.171863 7.702693 6.222839 5.310797 4.955869 8.868760 7.964762 7.079060 5.798451 1.783111 0.000000 3.681250 2.397807 6.831339 6.304366 5.143014 6.932312 4.904408 3.598746 2.165920 1.091167 7.799248 7.572420 5.512137 6.061075 9.029791 8.240409 8.171493 7.541167 2.652199 2.446548 0.000000 3.017657 2.423637 6.331661 5.355434 5.005732 6.501640 4.385495 3.111864 2.169920 1.090827 7.404620 6.611253 5.135791 5.433332 8.425470 8.146452 6.937096 6.770028 2.444763 3.077145 1.782309 0.000000 6.615857 5.130698 2.077828 5.531032 2.444444 4.925544 3.971966 4.941159 7.492091 6.893146 1.090981 6.651786 2.559679 4.698361 2.155010 2.160947 7.296402 7.743246 8.461965 7.731259 7.484277 7.095217 0.000000 4.813226 6.595915 4.405884 2.077712 6.042394 2.449586 4.000519 4.862189 6.626542 7.270926 5.626291 1.090657 4.825387 2.553065 5.554556 6.259483 2.156602 2.161187 7.108550 6.927189 8.285730 7.416671 6.395963 0.000000 8.356659 7.436764 3.340176 6.476028 4.796199 5.683567 5.656316 6.876077 9.540416 9.131152 2.143080 7.174360 4.484675 5.788891 1.092691 2.798179 7.685483 8.424959 10.463639 9.787457 9.824896 9.280801 2.502654 6.595923 0.000000 7.169887 6.587259 2.617092 5.128727 4.317743 4.886135 4.656741 5.841318 8.480636 8.112283 2.161164 5.848231 3.748281 4.714203 1.092348 3.484157 6.157762 7.214504 9.308975 8.880544 8.922896 8.121776 2.481202 5.409025 1.773134 0.000000 7.410285 7.089270 2.635245 5.191472 4.696741 4.246160 4.805882 6.147168 8.801255 8.662629 2.159918 5.673599 3.972859 4.532812 1.093414 2.786279 6.293746 6.885098 9.680308 9.020011 9.461124 8.862166 3.064946 4.974891 1.773903 1.778582 0.000000 7.138717 6.409393 2.691377 5.690517 3.929578 3.969707 4.510998 5.728712 8.206766 8.106899 2.158174 6.378486 3.527145 4.541792 2.774851 1.093388 7.443394 7.180628 9.215068 8.128329 8.707671 8.600959 3.066348 5.765657 3.133105 3.772373 2.573179 0.000000 8.103796 6.768799 3.384783 6.885461 4.025653 5.476284 5.397233 6.489191 8.974335 8.584319 2.146730 7.751427 4.082254 5.792762 2.805101 1.093041 8.665534 8.669721 10.016093 8.947167 9.075880 9.015048 2.504242 7.221810 2.619951 3.800336 3.156513 1.774903 0.000000 6.673102 5.281432 2.704947 5.931997 2.745389 4.460655 4.116942 5.062515 7.397088 7.070862 2.167897 6.940719 2.896923 4.710220 3.485275 1.091524 8.006455 7.660664 8.462716 7.278474 7.516104 7.623793 2.498360 6.576763 3.798758 4.311266 3.779180 1.778409 1.771753 0.000000 5.619885 7.852954 6.371031 3.344291 7.819637 4.803009 5.682073 6.177917 7.389784 8.085128 7.592683 2.140917 6.664760 4.480217 7.341159 8.484409 1.092670 2.798349 7.540784 7.928569 9.158631 7.943282 8.194586 2.505846 8.356983 6.882079 6.878429 8.107400 9.410184 8.826711 0.000000 5.161987 6.852417 5.108393 2.619491 6.560416 4.316804 4.686630 5.300210 6.928991 7.312192 6.256014 2.160782 5.455167 3.740273 5.966852 7.344914 1.092223 3.484686 7.225593 7.570405 8.399933 7.087306 6.737885 2.481505 6.971532 5.366971 5.687131 7.141267 8.218823 7.735174 1.773026 0.000000 4.289037 6.553201 5.972322 2.638424 6.977456 4.697950 4.821818 5.003894 5.962804 6.575321 7.303514 2.158867 5.947064 3.967436 7.310419 8.302527 1.093313 2.787050 6.037676 6.647970 7.652891 6.320423 7.713048 3.065585 8.365626 6.773796 7.084382 8.123108 9.272244 8.488225 1.773747 1.779071 0.000000 3.768689 6.126030 5.466456 2.698168 6.386452 2.757389 4.113454 4.434673 5.336284 6.399497 6.838617 2.167628 5.338832 2.893318 7.244611 7.160842 3.485163 1.091402 5.709669 5.380204 7.295922 6.771853 7.529252 2.504501 8.299144 7.265767 6.758452 6.674100 8.227147 7.111776 3.803427 4.310608 3.773808 0.000000 3.363917 6.158104 6.184971 2.710003 6.919594 3.954202 4.537722 4.520534 4.939611 6.031727 7.633426 2.159498 5.919015 3.548099 7.986310 8.230451 2.768038 1.092726 5.023583 5.271767 6.995804 6.159934 8.166882 3.067565 9.076251 7.774749 7.636395 7.901979 9.300236 8.185687 3.118153 3.768954 2.566250 1.778098 0.000000 4.928015 7.495924 6.537123 3.388462 7.730804 4.025267 5.408629 5.762880 6.566928 7.627937 7.876194 2.142916 6.603778 4.076474 7.989487 8.366726 2.814522 1.093040 6.740285 6.779311 8.591748 7.805981 8.592578 2.494601 9.042697 7.855180 7.418180 7.834489 9.391712 8.484097 2.629876 3.805840 3.172680 1.771673 1.774250 0.000000 C12H18O4S2 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 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6243,-.1685,-.1194;1.1851,-2.7354,.2687;-2.4371,-.1346,.1704;.5449,1.8822,.3725;-1.5525,-2.2163,.1275;-.7633,1.5643,-1.4386;-.1274,-.3202,-.106;1.062,-.9929,.01;3.6163,-1.6935,-.3661;3.0099,-2.7655,.5122;-3.8058,-.6644,.2863;.69,3.3271,.0903;-1.4163,-1.0006,.0599;-.1611,1.1288,-.4731;-4.6096,.437,.9495;-4.3124,-1.038,-1.097;.992,3.9692,1.4291;1.786,3.5232,-.943;4.6408,-1.4614,-.0713;3.5914,-1.9662,-1.4217;3.3522,-3.7607,.224;3.2264,-2.5968,1.5679;-3.7613,-1.5439,.9303;-.27,3.6733,-.2944;-5.6405,.1015,1.0865;-4.1936,.6862,1.9283;-4.6177,1.3367,.3282;-4.3266,-.1581,-1.746;-5.3304,-1.428,-1.0179;-3.6841,-1.8052,-1.5532;1.0911,5.0493,1.2972;.1868,3.7798,2.1424;1.9289,3.5831,1.8397;1.5551,2.9936,-1.869;2.7436,3.1647,-.5575;1.8795,4.5885,-1.169; 0.3727135 0.2829585 0.1765718 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= 520 RedAO= T EigKep= 1.37D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.59D-07 NBFU= 519 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= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.74510708134 -1565.74510708 1 1.561410861478e+03 -7.073381497721e+03 2.255665751592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 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 4.1930 295.69 0.3856 0.000 77 78 0.68563 77 79 0.11190 -1565.59101605 2 Singlet-A 4.4594 278.03 0.0682 0.000 76 78 0.68672 77 79 0.10011 3 Singlet-A 4.8177 257.35 0.0135 0.000 75 78 0.66877 77 79 -0.13880 4 Singlet-A 4.8872 253.69 0.1025 0.000 75 78 0.14595 77 78 -0.10182 77 79 0.66533 5 Singlet-A 5.1604 240.26 0.0147 0.000 77 80 0.67879 6 Singlet-A 5.3792 230.49 0.0154 0.000 73 78 0.14814 74 78 0.60120 74 79 0.13667 75 79 0.17870 76 79 0.11613 7 Singlet-A 5.4025 229.49 0.0054 0.000 74 78 -0.13107 76 79 0.49122 76 80 -0.44977 8 Singlet-A 5.7078 217.22 0.0123 0.000 76 79 0.48285 76 80 0.50190 9 Singlet-A 5.8412 212.26 0.0143 0.000 77 80 -0.10606 77 81 0.66217 77 82 -0.12167 77 83 -0.12596 10 Singlet-A 5.8709 211.19 0.0052 0.000 71 78 -0.15726 72 78 0.20750 73 78 0.60724 74 78 -0.14052 74 79 0.12915 PT22348.200S 2022-12-14T22:36:03.000 -88.87825 -88.87734 -19.17764 -19.16968 -19.12708 -19.12016 -10.32390 -10.31702 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0.15599 0.15784 0.16025 0.16482 0.16875 0.17536 0.17665 0.18440 0.18722 0.18785 0.19448 0.19753 0.20247 0.20395 0.20729 0.21215 0.21633 0.22241 0.22805 0.23010 0.23111 0.23219 0.23349 0.23729 0.23929 0.24362 0.24711 0.25520 0.26192 0.26379 0.26516 0.27093 0.27425 0.27474 0.27789 0.28517 0.28852 0.29135 0.29291 0.29674 0.30213 0.30325 0.30825 0.31313 0.31626 0.32050 0.32690 0.33364 0.33863 0.34548 0.35033 0.35608 0.35853 0.36171 0.36279 0.36843 0.37624 0.38111 0.38480 0.39541 0.39920 0.40336 0.41130 0.41652 0.41936 0.42167 0.42997 0.43514 0.45161 0.45828 0.46156 0.46555 0.46782 0.47905 0.49203 0.49827 0.50204 0.51351 0.52626 0.53019 0.54106 0.54578 0.55302 0.56356 0.56508 0.56884 0.57400 0.57908 0.58455 0.59950 0.60588 0.62733 0.63128 0.63996 0.64121 0.64775 0.65425 0.65683 0.66354 0.66747 0.66926 0.67766 0.68667 0.68851 0.69004 0.69318 0.70030 0.70416 0.71124 0.71593 0.72006 0.72127 0.73257 0.73729 0.74288 0.74583 0.74783 0.76199 0.77299 0.78337 0.78616 0.78913 0.79018 0.80271 0.80835 0.82555 0.84689 0.85225 0.86721 0.87367 0.87570 0.88982 0.90807 0.91576 0.93208 0.93921 0.95128 0.95875 0.97032 0.98410 0.99722 1.00543 1.02379 1.03591 1.04317 1.05908 1.07332 1.07994 1.09197 1.10720 1.11850 1.12606 1.13139 1.14722 1.15631 1.16332 1.17672 1.18324 1.20167 1.21464 1.22338 1.24113 1.24702 1.27581 1.28163 1.28819 1.30878 1.31987 1.33173 1.34219 1.34791 1.36935 1.38773 1.39638 1.43074 1.43201 1.44386 1.45312 1.46660 1.46827 1.47566 1.47897 1.48962 1.49387 1.50139 1.51394 1.53088 1.54812 1.55516 1.55652 1.56094 1.56417 1.57745 1.57902 1.58376 1.58766 1.58799 1.59859 1.60119 1.60577 1.62256 1.62758 1.63582 1.65133 1.65787 1.66509 1.68119 1.68634 1.69084 1.69443 1.69971 1.70238 1.71335 1.73073 1.74323 1.74846 1.76766 1.78051 1.78662 1.79482 1.79832 1.80731 1.81326 1.82560 1.83191 1.84080 1.86062 1.86937 1.87966 1.89913 1.92050 1.93395 1.94583 1.95264 1.96255 1.96686 1.98353 2.00481 2.01886 2.02521 2.03511 2.04491 2.06545 2.07358 2.07704 2.08641 2.12157 2.13407 2.14164 2.15347 2.15924 2.16957 2.17477 2.19037 2.23272 2.25742 2.28012 2.28545 2.29650 2.31298 2.34278 2.36864 2.37490 2.38043 2.38372 2.42700 2.47175 2.48597 2.48782 2.50639 2.50932 2.51616 2.52668 2.53188 2.53331 2.53527 2.53663 2.53876 2.56814 2.58108 2.58589 2.59022 2.60445 2.61176 2.63500 2.64532 2.65686 2.66638 2.67012 2.68153 2.68457 2.70857 2.71476 2.72018 2.72615 2.74881 2.76164 2.77628 2.79438 2.81592 2.81735 2.82944 2.86287 2.86785 2.87454 2.89812 2.91326 2.92210 2.95413 2.95787 2.96659 2.97494 3.00361 3.02716 3.03886 3.05226 3.08697 3.10226 3.11354 3.15254 3.16860 3.17195 3.18747 3.22683 3.25081 3.26128 3.28200 3.29411 3.31105 3.35826 3.37004 3.41586 3.41933 3.44579 3.59293 3.60235 3.66305 3.68860 3.75759 3.79204 3.79459 3.80477 3.80685 3.80771 3.84603 3.84716 3.85904 3.85955 3.98606 3.99688 4.08789 4.10020 4.11572 4.12932 4.17162 4.19170 4.26278 4.32348 4.34696 5.05166 5.07331 5.10239 5.13193 5.23747 5.24364 5.34875 5.39018 5.60185 5.67331 5.88588 5.89742 7.93974 8.02800 17.30916 17.31779 17.43441 17.47046 17.51347 17.52670 23.52614 23.81529 23.81783 23.82744 23.83797 23.85642 23.88323 23.97424 23.98066 23.98692 23.99272 24.06847 49.90448 49.91453 50.00160 50.02685 189.10824 189.21450 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 S S O O O O 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 -0.350844 -0.254365 0.040309 0.128034 -0.312231 -0.337315 1.138714 0.810187 -0.252992 -0.436373 -0.106054 -0.050793 -0.502449 -0.985479 -0.560628 -0.319813 -0.584654 -0.400552 0.232252 0.240860 0.234397 0.245477 0.185726 0.192388 0.170425 0.163686 0.166090 0.163693 0.168423 0.163532 0.170775 0.165502 0.165148 0.174101 0.166694 0.168129 -0.00000 5.8467 0.7002 2.1556 6.2707 -86.1053 -111.7866 -127.2681 -11.2666 -4.1299 3.6902 22.2814 -3.3999 -18.8814 -11.2666 -4.1299 3.6902 6.8635 64.4823 9.2110 67.5794 -58.8400 7.1389 2.0335 -7.6128 9.0426 -7.5486 -3812.2347 -3065.8782 -556.5344 -127.6365 -30.1584 -96.6031 1.5560 -13.8308 8.1195 -1191.5826 -844.3206 -663.3040 -5.8268 3.9413 -3.6375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-332 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum isoprothiolane CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.7451071 RMSD=5.185e-09 PG=C01 [X(C12H18O4S2)] 0 -2.0439570955 -1.6787699925 -0.4147118463 0 -2.7926850774 1.185858248 -0.2040656046 0 1.6099343552 1.7836457265 0.1880908728 0 0.7996309053 -1.7225153652 0.4119613806 0 -0.4414556526 2.6855314356 -0.1225077963 0 1.7389946519 -0.6515879017 -1.3382198449 0 -0.1566070358 0.3225104823 -0.247597539 0 -1.4886294902 -0.002728056 -0.2746014567 0 -3.7709570494 -1.261415178 -0.8771141818 0 -4.1622249886 -0.0382245898 -0.0777030304 0 2.227113605 3.1124989281 0.3330837799 0 1.7098338748 -2.8801414433 0.2710867843 0 0.2946390645 1.7072767036 -0.0733272707 0 0.8956791628 -0.718008461 -0.461380096 0 3.4817832754 2.8867876637 1.1539502078 0 2.4990461105 3.6869109785 -1.0474288233 0 1.7737382765 -3.5104059961 1.6475231656 0 1.1687040115 -3.8090220199 -0.8022207416 0 -4.3887591353 -2.1242493716 -0.6237224729 0 -3.81691866 -1.0805376463 -1.9515588152 0 -5.0537715036 0.4395783584 -0.4869632688 0 -4.3257684707 -0.2752453367 0.9744273334 0 1.5224771026 3.7411110851 0.8795036095 0 2.6846339041 -2.4842654571 -0.0162784236 0 3.9841303222 3.8430208268 1.3189950706 0 3.2373977326 2.451733605 2.1256644885 0 4.1711187493 2.2191811186 0.6298578294 0 3.1825211433 3.0370360972 -1.6006215103 0 2.9616368305 4.6720569898 -0.9462530693 0 1.5748903488 3.797279403 -1.6176747968 0 2.4519199206 -4.3667392195 1.6212200237 0 2.1457624995 -2.7966039606 2.3857889947 0 0.7856068596 -3.8605472005 1.9578935107 0 1.0823100928 -3.2959565028 -1.7616263571 0 0.1872365212 -4.1942442396 -0.5152092272 0 1.8516861545 -4.6538063661 -0.9230986393 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.044,-1.6788,-.4147;-2.7927,1.1859,-.2041;1.6099,1.7836,.1881;.7996,-1.7225,.412;-.4415,2.6855,-.1225;1.739,-.6516,-1.3382;-.1566,.3225,-.2476;-1.4886,-.0027,-.2746;-3.771,-1.2614,-.8771;-4.1622,-.0382,-.0777;2.2271,3.1125,.3331;1.7098,-2.8801,.2711;.2946,1.7073,-.0733;.8957,-.718,-.4614;3.4818,2.8868,1.154;2.499,3.6869,-1.0474;1.7737,-3.5104,1.6475;1.1687,-3.809,-.8022;-4.3888,-2.1242,-.6237;-3.8169,-1.0805,-1.9516;-5.0538,.4396,-.487;-4.3258,-.2752,.9744;1.5225,3.7411,.8795;2.6846,-2.4843,-.0163;3.9841,3.843,1.319;3.2374,2.4517,2.1257;4.1711,2.2192,.6299;3.1825,3.037,-1.6006;2.9616,4.6721,-.9463;1.5749,3.7973,-1.6177;2.4519,-4.3667,1.6212;2.1458,-2.7966,2.3858;.7856,-3.8605,1.9579;1.0823,-3.296,-1.7616;.1872,-4.1942,-.5152;1.8517,-4.6538,-.9231; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isoprothiolane CONF6 water 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 32 32 16 16 16 16 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 31.9720718 31.9720718 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 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 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 13.6000000 13.6000000 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 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 988 A 880 A 880 1270 988 77 77 1690.5829188768 36 36 36 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 -0.0363281433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.968343 0.000000 5.069775 4.460291 0.000000 2.961637 4.662924 3.605534 0.000000 4.658382 2.789973 2.262315 4.610513 0.000000 4.027244 5.019824 2.876916 2.256640 4.167575 0.000000 2.755928 2.774198 2.333540 2.351923 2.383412 2.394082 0.000000 1.771196 1.765863 3.606427 2.943667 2.889021 3.459749 1.371420 0.000000 1.835900 2.720139 6.273839 4.771227 5.218563 5.562740 3.996078 2.675133 0.000000 2.700375 1.841191 6.058686 5.262758 4.611397 6.065436 4.025415 2.681071 1.512727 0.000000 6.462004 5.403596 1.472340 5.041953 2.740644 4.147272 3.715286 4.886785 7.521473 7.135787 0.000000 4.000570 6.085294 4.665595 1.479329 5.979940 2.749031 3.742942 4.336756 5.829040 6.532934 6.015244 0.000000 4.129272 3.133774 1.343195 3.500571 1.225250 3.041440 1.466823 2.478845 5.097870 4.786484 2.423691 4.813087 0.000000 3.093009 4.158720 2.681464 1.334535 3.672444 1.218376 1.495222 2.496285 4.716526 5.117784 4.132394 2.423670 2.528605 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8.484097 2.629876 3.805840 3.172680 1.771673 1.774250 0.000000 C12H18O4S2 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 0 272.2559999999998 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0.2829585 0.1765718 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= 880 RedAO= T EigKep= 1.99D-06 NBF= 880 NBsUse= 878 1.00D-06 EigRej= 7.52D-07 NBFU= 878 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= 981 981 981 981 981 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.74976884726 -1565.81006556952 -0.060296722260 -1565.80980123391 0.000264335615 -1565.81056996325 -0.000768729340 -1565.81061242785 -0.000042464604 -1565.81061561004 -0.000003182191 -1565.81061619305 -0.000000583010 -1565.81061624005 -0.000000046998 -1565.81061624910 -0.000000009048 -1565.81061624928 -0.000000000180 -1565.81061624940 -0.000000000126 -1565.81061624959 -0.000000000190 -1565.81061625 12 1.561126542911e+03 -7.073486862673e+03 2.255989925943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244747616 LenY= 4243770484 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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0.58818 0.58903 0.59593 0.60317 0.60619 0.61368 0.61582 0.61865 0.62411 0.62662 0.63334 0.64181 0.64360 0.64896 0.65482 0.65763 0.65802 0.66294 0.66635 0.67574 0.67791 0.68184 0.68646 0.68955 0.69434 0.70094 0.70565 0.71028 0.71346 0.71929 0.72084 0.72729 0.73033 0.74413 0.74725 0.74923 0.75690 0.76454 0.76917 0.77502 0.78639 0.79100 0.79294 0.79822 0.80132 0.80852 0.82212 0.82878 0.83037 0.83410 0.84371 0.85307 0.85569 0.86335 0.86887 0.88186 0.88577 0.88778 0.89123 0.89769 0.90540 0.90938 0.91897 0.92599 0.93317 0.93997 0.94295 0.94846 0.94946 0.95536 0.96813 0.97558 0.98497 0.99088 0.99454 0.99831 1.00902 1.01260 1.01485 1.01769 1.02867 1.03211 1.03330 1.04162 1.04213 1.04839 1.05675 1.06585 1.07226 1.07488 1.08180 1.08913 1.09564 1.09958 1.10874 1.10931 1.11282 1.12172 1.12714 1.13220 1.13850 1.14154 1.14382 1.14949 1.15518 1.15900 1.16523 1.16792 1.17657 1.18325 1.18658 1.19368 1.19864 1.20024 1.20846 1.21736 1.21951 1.22607 1.23014 1.23495 1.24485 1.25130 1.25830 1.26113 1.27143 1.27297 1.28245 1.29082 1.29244 1.30041 1.30315 1.31248 1.31425 1.32242 1.32699 1.33060 1.33354 1.34037 1.34679 1.34828 1.35257 1.36283 1.36973 1.37462 1.38032 1.38365 1.39080 1.39871 1.40242 1.40984 1.41665 1.41760 1.43013 1.43212 1.43864 1.44208 1.44630 1.44986 1.45882 1.46217 1.46699 1.47374 1.47797 1.48490 1.48655 1.48988 1.50263 1.50644 1.51227 1.51877 1.52040 1.52287 1.53744 1.55187 1.55491 1.56369 1.57245 1.57552 1.58381 1.59066 1.59611 1.61313 1.62034 1.62601 1.63277 1.64186 1.64720 1.65083 1.67369 1.68274 1.69107 1.70527 1.71232 1.71782 1.72494 1.73216 1.74208 1.75890 1.76451 1.76731 1.77626 1.78506 1.79497 1.81201 1.81448 1.84058 1.84654 1.85482 1.86557 1.87321 1.88809 1.91225 1.92055 1.92452 1.92949 1.93421 1.94811 1.95494 1.96259 1.97365 1.97986 1.99087 1.99757 2.00601 2.01531 2.02610 2.03296 2.04491 2.05303 2.06417 2.07519 2.09356 2.10105 2.10707 2.10808 2.12319 2.12693 2.13993 2.14165 2.15105 2.16243 2.16831 2.18775 2.19705 2.20294 2.20901 2.21843 2.23758 2.24350 2.24573 2.26356 2.26645 2.27317 2.28292 2.29364 2.30179 2.30589 2.31404 2.32362 2.33585 2.35411 2.37728 2.38233 2.40927 2.43290 2.43515 2.45906 2.46354 2.48188 2.49347 2.51560 2.52751 2.54148 2.58033 2.61782 2.64376 2.68775 2.69207 2.71031 2.71729 2.73637 2.76676 2.77867 2.78029 2.80320 2.81312 2.81650 2.82633 2.82884 2.84502 2.85810 2.87384 2.88644 2.90111 2.90635 2.90892 2.91505 2.93660 2.94729 2.95426 2.95985 2.96534 2.97370 2.97766 2.98751 3.00006 3.01003 3.01462 3.03379 3.03495 3.05234 3.05409 3.05962 3.06177 3.06863 3.07745 3.09012 3.09814 3.10612 3.11939 3.12112 3.12668 3.13432 3.14060 3.14795 3.16576 3.17783 3.18334 3.19052 3.19959 3.20720 3.21718 3.22735 3.23397 3.23823 3.24096 3.24684 3.25128 3.26053 3.26731 3.28110 3.29491 3.31194 3.31762 3.32350 3.32586 3.34251 3.34510 3.36070 3.36933 3.37414 3.38101 3.39234 3.40198 3.41141 3.41886 3.42776 3.44284 3.45138 3.46148 3.47433 3.48388 3.49026 3.49724 3.51545 3.54424 3.56854 3.58584 3.59363 3.61238 3.62163 3.62808 3.64306 3.65250 3.66640 3.67059 3.68765 3.69644 3.70038 3.71525 3.72596 3.73140 3.74923 3.75189 3.78286 3.79493 3.81301 3.82643 3.83248 3.84034 3.86713 3.87380 3.89759 3.90183 3.91779 3.92303 3.93377 3.94678 3.95739 3.97834 3.99722 4.01511 4.02195 4.04174 4.05298 4.07509 4.10879 4.11224 4.12070 4.14258 4.17394 4.19572 4.20322 4.22411 4.24098 4.27792 4.28662 4.30390 4.30669 4.31095 4.31633 4.32432 4.33211 4.33525 4.34701 4.34953 4.35075 4.35827 4.36019 4.36959 4.39782 4.40649 4.43100 4.45183 4.46858 4.47959 4.48565 4.49605 4.50094 4.50539 4.52253 4.52816 4.52899 4.53667 4.54635 4.55042 4.55781 4.56005 4.56881 4.57571 4.57702 4.58823 4.59255 4.62674 4.64548 4.66343 4.67760 4.68213 4.71308 4.72238 4.74716 4.75010 4.76534 4.77269 4.78638 4.79009 4.80496 4.81412 4.82252 4.85371 4.90134 4.93138 4.94558 4.95926 5.02190 5.05906 5.08335 5.08807 5.12098 5.13624 5.19375 5.20550 5.21937 5.22199 5.25505 5.29691 5.31830 5.32437 5.34230 5.38814 5.40978 5.41285 5.44889 5.46394 5.48903 5.50422 5.51212 5.52921 5.54952 5.56258 5.58456 5.59043 5.59520 5.61077 5.63055 5.63407 5.66854 5.68847 5.69313 5.70196 5.73995 5.74643 5.76335 5.78040 5.78424 5.78709 5.79170 5.80288 5.80815 5.81783 5.84836 5.85446 5.85837 5.98971 6.00181 6.03127 6.05159 6.10097 6.13429 6.31364 6.33161 6.33839 6.35951 6.52706 6.57493 6.89989 7.00290 7.09206 7.11788 7.12304 7.13138 7.14690 7.17379 7.17774 7.20235 7.24901 7.25033 7.25941 7.29335 7.30145 7.30447 7.31000 7.31134 7.34747 7.35654 7.38474 7.41849 7.42883 7.45644 7.49541 7.50562 7.53136 7.54183 7.62057 7.62958 7.63800 7.65902 7.69058 7.70067 7.71152 7.71968 7.73142 7.79305 7.79709 7.80238 7.89593 7.90795 7.91808 7.95517 7.99243 7.99757 8.04050 8.10912 8.12665 8.13308 8.14693 8.15143 8.17454 8.17751 8.19634 8.20481 8.36291 8.37060 8.45223 8.50486 8.51647 8.55341 8.56016 8.57751 8.65128 8.76638 14.39734 14.41827 14.44001 14.45116 14.45802 14.47792 14.48900 14.52649 14.58426 14.61073 14.67469 14.68358 14.76843 14.80368 14.93617 14.98379 15.08765 15.10098 15.21661 15.23198 17.48196 17.51951 17.90269 17.99639 17.99903 18.05900 24.08736 24.22344 24.24410 24.25382 24.42844 24.43154 24.45335 24.55480 24.55770 25.09081 25.11473 25.44519 50.24515 50.26072 50.47847 50.48687 189.54676 189.73675 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 S S O O O O 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 -0.358434 -0.410493 -0.521355 -0.412345 -0.785615 -0.800181 0.503489 0.215330 -0.117590 -0.177393 0.198894 0.225545 0.461086 0.655367 -0.439254 -0.432526 -0.434858 -0.515114 0.185960 0.211850 0.185070 0.209189 0.164506 0.170219 0.167733 0.149570 0.170926 0.172828 0.170647 0.166273 0.167733 0.154819 0.169838 0.173544 0.182548 0.172192 -0.00000 5.7969 0.7287 2.2193 6.2498 -86.3115 -111.6756 -126.8139 -11.1571 -4.0656 3.7729 21.9555 -3.4086 -18.5469 -11.1571 -4.0656 3.7729 8.0045 62.0541 9.1585 66.6511 -57.5205 7.1730 2.1520 -7.6858 9.3129 -7.2480 -3820.4479 -3067.3230 -555.7874 -128.7501 -30.0308 -96.2582 1.8642 -13.6930 7.6989 -1191.5804 -843.2078 -662.2561 -5.9822 4.2614 -3.8894 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-332 APULGAR 2022-12-14T00:00:00.000 0 Single Point isoprothiolane CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.8106162 RMSD=2.512e-09 Dipole=-1.5566553,-1.746867,0.7558825 Quadrupole=14.4257143,-1.9144631,-12.5112512,9.0679127,7.1025761,0.7057023 PG=C01 [X(C12H18O4S2)] 0 -2.0439570955 -1.6787699925 -0.4147118463 0 -2.7926850774 1.185858248 -0.2040656046 0 1.6099343552 1.7836457265 0.1880908728 0 0.7996309053 -1.7225153652 0.4119613806 0 -0.4414556526 2.6855314356 -0.1225077963 0 1.7389946519 -0.6515879017 -1.3382198449 0 -0.1566070358 0.3225104823 -0.247597539 0 -1.4886294902 -0.002728056 -0.2746014567 0 -3.7709570494 -1.261415178 -0.8771141818 0 -4.1622249886 -0.0382245898 -0.0777030304 0 2.227113605 3.1124989281 0.3330837799 0 1.7098338748 -2.8801414433 0.2710867843 0 0.2946390645 1.7072767036 -0.0733272707 0 0.8956791628 -0.718008461 -0.461380096 0 3.4817832754 2.8867876637 1.1539502078 0 2.4990461105 3.6869109785 -1.0474288233 0 1.7737382765 -3.5104059961 1.6475231656 0 1.1687040115 -3.8090220199 -0.8022207416 0 -4.3887591353 -2.1242493716 -0.6237224729 0 -3.81691866 -1.0805376463 -1.9515588152 0 -5.0537715036 0.4395783584 -0.4869632688 0 -4.3257684707 -0.2752453367 0.9744273334 0 1.5224771026 3.7411110851 0.8795036095 0 2.6846339041 -2.4842654571 -0.0162784236 0 3.9841303222 3.8430208268 1.3189950706 0 3.2373977326 2.451733605 2.1256644885 0 4.1711187493 2.2191811186 0.6298578294 0 3.1825211433 3.0370360972 -1.6006215103 0 2.9616368305 4.6720569898 -0.9462530693 0 1.5748903488 3.797279403 -1.6176747968 0 2.4519199206 -4.3667392195 1.6212200237 0 2.1457624995 -2.7966039606 2.3857889947 0 0.7856068596 -3.8605472005 1.9578935107 0 1.0823100928 -3.2959565028 -1.7616263571 0 0.1872365212 -4.1942442396 -0.5152092272 0 1.8516861545 -4.6538063661 -0.9230986393