Gaussian 16 GINC-DEPAZ09 APULGAR Optimization isoprothiolane CONF3 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:-2.678,-1.1649,-.1028;-2.0342,1.6719,.2247;.6402,1.9175,-.0292;1.5949,-1.8394,-.2094;1.9421,.502,1.1094;-.4843,-2.605,.0856;-.0988,-.2785,.1738;-1.4316,.0385,.1016;-4.0362,.0079,-.3787;-3.7713,1.2173,.4748;1.4883,3.0593,.2581;2.1398,-3.1769,-.3273;.9398,.7309,.4696;.3053,-1.6829,.0309;2.5752,3.1508,-.7931;.5907,4.2771,.2719;3.4338,-3.0317,-1.0969;2.3505,-3.7788,1.0476;-4.9613,-.4915,-.091;-4.0888,.2626,-1.4371;-4.379,2.0682,.1679;-3.9494,1.0182,1.5312;1.9337,2.9265,1.2457;1.4439,-3.7912,-.9024;3.2129,4.0087,-.579;3.2096,2.2643,-.8066;2.1494,3.2897,-1.788;1.1947,5.1613,.4755;-.1691,4.2083,1.0501;.0956,4.4253,-.6888;3.2685,-2.5941,-2.0816;4.1546,-2.4153,-.5576;3.8788,-4.0156,-1.2425;3.0356,-3.1714,1.6407;2.7887,-4.7716,.9426;1.4183,-3.8904,1.6002; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595591/Gau-32167.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595591/" chk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/water/CONF3/ #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 CONF3 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 1.7446 1.8156 1.7454 1.8129 1.4511 1.3215 1.449 1.3211 1.2109 1.2152 1.3719 1.4782 1.4684 1.5038 1.0899 1.0898 1.0897 1.0897 1.5149 1.5129 1.0915 1.5125 1.5156 1.092 1.0901 1.0902 1.0911 1.09 1.0898 1.0909 1.0901 1.091 1.0896 1.0909 1.0903 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96.1229 96.0781 119.9527 119.4242 122.365 118.8983 118.6366 114.0258 122.7423 123.228 107.5449 107.3853 109.5515 111.6062 111.8256 108.8108 106.9872 107.4429 109.6463 111.7003 111.9933 108.9429 109.2358 106.768 108.776 112.5441 110.0269 109.3769 105.9366 110.1812 108.8089 112.3811 109.3456 110.0571 123.8358 112.2293 123.929 123.5443 113.5565 122.8564 109.3284 112.1485 111.1267 107.5746 107.889 108.621 109.0219 111.6715 111.75 107.713 107.8066 108.723 111.6173 111.587 109.3124 108.6548 107.678 107.8432 111.0647 109.281 112.4483 107.8758 108.5771 107.4275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9.5595 -171.1412 -34.7123 -154.9553 87.0271 13.1347 -166.1607 -36.6725 -156.7546 84.9853 89.2324 -148.8137 -30.8816 -4.3624 174.7832 158.905 -79.3028 41.4405 -4.4184 177.9036 -174.3021 4.9328 2.0069 -178.7582 -33.7547 145.39 149.9271 -30.9282 164.4154 -13.2808 -19.1365 163.1673 47.0003 164.3168 -73.167 164.5341 -78.1493 44.3669 -73.3112 44.0054 166.5216 179.9616 -60.8129 60.9813 61.5574 -179.2171 -57.4229 -60.6958 58.5297 -179.6761 -179.4347 61.6644 -60.3694 -59.591 -178.492 59.4743 63.0285 -55.8725 -177.9062 -59.394 62.3963 -178.4057 -179.7646 -57.9744 61.2237 57.7107 179.5009 -61.301 -59.3901 -178.286 62.5152 58.4962 -60.3996 -179.5985 -179.3817 61.7224 -57.4764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1705.2514367717 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= 1.61D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.07D-07 NBFU= 519 Berny optimization. local minimum Step number 21 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00487 0.00564 0.00566 0.00594 0.00654 0.00879 0.00913 0.01022 0.01165 0.01589 0.02520 0.02576 0.02669 0.02951 0.03924 0.04127 0.04793 0.05055 0.05171 0.05242 0.05637 0.05656 0.05698 0.05714 0.05800 0.05872 0.05878 0.05889 0.05896 0.06126 0.06787 0.06938 0.07775 0.07960 0.10132 0.11034 0.11072 0.12094 0.15317 0.15523 0.15977 0.15995 0.16001 0.16002 0.16007 0.16010 0.16014 0.16035 0.16048 0.16073 0.16336 0.17113 0.18808 0.19203 0.20774 0.21785 0.22111 0.23140 0.24432 0.24967 0.25128 0.25149 0.25277 0.27267 0.27926 0.28833 0.29528 0.30607 0.30890 0.31029 0.31194 0.31630 0.32359 0.33118 0.34026 0.34624 0.34657 0.34695 0.34702 0.34712 0.34744 0.34788 0.34795 0.34802 0.34813 0.34832 0.34833 0.34850 0.34855 0.34865 0.34887 0.34918 0.36200 0.37399 0.38667 0.50807 0.55738 0.58502 0.60967 0.92645 0.97758 -2.11990982e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.33557 3.48017 3.34770 3.46969 2.79478 2.52023 2.78172 2.53875 2.30219 2.31552 2.59030 2.82660 2.77004 2.85913 2.06220 2.06118 2.06185 2.06088 2.86967 2.86361 2.06149 2.86529 2.87198 2.06162 2.06539 2.06244 2.06613 2.06493 2.06351 2.06605 2.06419 2.06628 2.06485 2.06621 2.06554 2.06267 1.67570 1.66900 2.07423 2.07268 2.10820 2.12876 2.04528 1.99216 2.16383 2.12701 1.88501 1.86672 1.89808 1.94775 1.95208 1.91141 1.86807 1.86996 1.90235 1.94962 1.95661 1.91411 1.89621 1.84141 1.86760 1.98712 1.93351 1.93154 1.83990 1.90257 1.87426 1.98226 1.92813 1.93131 2.16869 1.95783 2.15659 2.15449 1.95571 2.17257 1.90840 1.93936 1.92541 1.89322 1.89401 1.90260 1.90721 1.93571 1.93172 1.89384 1.89313 1.90134 1.93461 1.93128 1.90941 1.90078 1.89363 1.89327 1.92473 1.90990 1.94013 1.89438 1.90183 1.89202 0.12439 -3.03746 -0.58025 -2.67892 1.54154 0.26706 -2.85476 -0.65989 -2.75343 1.45976 1.45685 -2.68923 -0.63152 -0.04988 3.07938 2.74512 -1.40416 0.68891 -0.08118 3.09028 -3.01951 0.10032 0.07404 -3.08931 -1.02469 2.10467 2.16272 -0.99111 2.95311 -0.15824 -0.23487 2.93696 0.81848 2.86020 -1.26657 2.86553 -1.37594 0.78047 -1.26953 0.77219 2.92861 -3.14026 -1.05096 1.06127 1.09675 -3.09713 -0.98490 -1.09351 0.99579 3.10802 3.12998 1.04294 -1.06951 -1.07556 3.12059 1.00813 1.11574 -0.97129 -3.08375 -1.03548 1.07524 -3.12296 -3.11721 -1.00649 1.07849 0.98409 3.09481 -1.10340 -1.05310 -3.13573 1.05821 0.99248 -1.09015 3.10379 -3.11053 1.09003 -0.99922 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 -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 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0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 3.33558 3.48017 3.34770 3.46968 2.79481 2.52020 2.78171 2.53875 2.30221 2.31552 2.59030 2.82661 2.77003 2.85914 2.06220 2.06118 2.06185 2.06088 2.86968 2.86360 2.06148 2.86529 2.87199 2.06162 2.06539 2.06243 2.06613 2.06493 2.06351 2.06605 2.06419 2.06628 2.06485 2.06621 2.06554 2.06267 1.67569 1.66903 2.07424 2.07269 2.10824 2.12875 2.04526 1.99215 2.16384 2.12701 1.88501 1.86673 1.89809 1.94773 1.95207 1.91141 1.86807 1.86996 1.90236 1.94962 1.95660 1.91411 1.89620 1.84142 1.86759 1.98712 1.93351 1.93155 1.83990 1.90258 1.87426 1.98225 1.92813 1.93131 2.16870 1.95787 2.15654 2.15451 1.95569 2.17257 1.90842 1.93935 1.92541 1.89322 1.89401 1.90259 1.90720 1.93572 1.93173 1.89384 1.89313 1.90134 1.93461 1.93128 1.90940 1.90078 1.89363 1.89327 1.92473 1.90991 1.94012 1.89438 1.90183 1.89202 0.12451 -3.03735 -0.58031 -2.67897 1.54147 0.26694 -2.85487 -0.65982 -2.75336 1.45983 1.45701 -2.68907 -0.63136 -0.04983 3.07939 2.74497 -1.40430 0.68877 -0.08117 3.09030 -3.01952 0.10030 0.07402 -3.08935 -1.02467 2.10464 2.16275 -0.99112 2.95293 -0.15843 -0.23507 2.93676 0.81848 2.86019 -1.26658 2.86552 -1.37595 0.78046 -1.26954 0.77218 2.92859 -3.14022 -1.05092 1.06130 1.09679 -3.09709 -0.98487 -1.09348 0.99582 3.10804 3.12999 1.04296 -1.06951 -1.07556 3.12060 1.00813 1.11576 -0.97127 -3.08374 -1.03550 1.07522 -3.12298 -3.11725 -1.00653 1.07845 0.98407 3.09479 -1.10342 -1.05315 -3.13579 1.05815 0.99243 -1.09020 3.10373 -3.11060 1.08996 -0.99929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001126 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.677758e-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 1.7651 1.8416 1.7715 1.8361 1.4789 1.3336 1.472 1.3434 1.2183 1.2253 1.3707 1.4958 1.4658 1.513 1.0913 1.0907 1.0911 1.0906 1.5186 1.5154 1.0909 1.5162 1.5198 1.091 1.093 1.0914 1.0933 1.0927 1.092 1.0933 1.0923 1.0934 1.0927 1.0934 1.093 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0103 95.6269 118.8444 118.7561 120.7908 121.969 117.1861 114.1422 123.9786 121.8688 108.0031 106.9553 108.7522 111.5978 111.8457 109.5156 107.0325 107.1411 108.9969 111.7048 112.1053 109.6704 108.6447 105.5053 107.0054 113.8534 110.7819 110.6693 105.4186 109.0093 107.3871 113.5751 110.474 110.656 124.2569 112.1757 123.5635 123.443 112.0538 124.4792 109.3435 111.1172 110.3179 108.4737 108.5185 109.0107 109.275 110.9081 110.6797 108.5093 108.4682 108.9387 110.8451 110.6542 109.4009 108.9067 108.4967 108.4764 110.2787 109.4294 111.161 108.5398 108.9667 108.4046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7.1269 -174.0334 -33.2456 -153.491 88.3236 15.3013 -163.5657 -37.8089 -157.7597 83.638 83.4715 -154.0815 -36.1834 -2.8577 176.4358 157.2835 -80.4522 39.4714 -4.6513 177.0601 -173.0051 5.7482 4.2423 -177.0045 -58.7105 120.5887 123.9146 -56.7862 169.201 -9.0666 -13.4572 168.2752 46.8957 163.8776 -72.5691 164.1826 -78.8355 44.7178 -72.7385 44.2434 167.7967 -179.9237 -60.2156 60.8062 62.8392 -177.4527 -56.4309 -62.6536 57.0545 178.0763 179.3346 59.7563 -61.2787 -61.625 178.7967 57.7617 63.9275 -55.6508 -176.6858 -59.3284 61.6069 -178.9324 -178.6032 -57.6679 61.7928 56.3841 177.3195 -63.2199 -60.3381 -179.6639 60.6309 56.8649 -62.4609 177.8339 -178.2201 62.4541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0360514638 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 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:-2.678,-1.1649,-.1028;-2.0342,1.6719,.2247;.6402,1.9175,-.0292;1.5949,-1.8394,-.2094;1.9421,.502,1.1094;-.4843,-2.605,.0856;-.0988,-.2785,.1738;-1.4316,.0385,.1016;-4.0362,.0079,-.3787;-3.7713,1.2173,.4748;1.4883,3.0593,.2581;2.1398,-3.1769,-.3273;.9398,.7309,.4696;.3053,-1.6829,.0309;2.5752,3.1508,-.7931;.5907,4.2771,.2719;3.4338,-3.0317,-1.0969;2.3505,-3.7788,1.0476;-4.9613,-.4915,-.091;-4.0888,.2626,-1.4371;-4.379,2.0681,.1679;-3.9494,1.0182,1.5312;1.9337,2.9265,1.2457;1.4439,-3.7912,-.9025;3.2129,4.0087,-.579;3.2096,2.2643,-.8066;2.1494,3.2897,-1.788;1.1947,5.1613,.4755;-.1691,4.2083,1.0502;.0956,4.4253,-.6888;3.2686,-2.5941,-2.0816;4.1546,-2.4153,-.5576;3.8788,-4.0156,-1.2425;3.0356,-3.1714,1.6407;2.7887,-4.7716,.9426;1.4183,-3.8904,1.6002; 0.000000 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6.078983 7.614805 5.943479 9.507794 9.005245 2.651944 2.444493 0.000000 3.039936 2.421604 5.231743 6.482614 5.551406 5.390095 4.262564 3.059536 2.172630 1.090572 6.232458 7.690336 4.934002 5.305778 7.579954 6.357388 8.855815 7.931037 2.449363 3.077491 1.783500 0.000000 6.315434 4.146044 2.078695 4.913836 2.452464 6.213154 3.963257 4.553359 6.763109 5.897925 1.090891 6.247743 2.538898 5.050583 2.161397 2.157163 6.408152 6.763098 7.742939 6.997088 6.307813 6.106457 0.000000 5.160124 6.621068 5.500848 2.077700 4.936996 2.444329 3.971864 4.951182 6.925499 7.508515 6.610761 1.090963 4.689590 2.559835 6.400716 7.764481 2.155549 2.160952 7.519834 7.136229 8.481364 7.737781 6.973051 0.000000 8.023800 6.149870 3.384659 5.582435 4.027806 7.395882 5.467960 6.311116 8.620357 7.982377 2.144785 6.634841 4.096303 6.180987 1.092958 2.810056 6.209234 7.394526 9.669908 8.638441 8.351553 8.363674 2.505917 7.396896 0.000000 6.935627 5.615312 2.696123 3.903543 2.739724 5.872097 4.215220 5.307250 7.853517 7.403830 2.165962 4.895734 2.923259 4.659058 1.091394 3.485688 4.532242 5.625780 8.859682 7.972889 7.981741 7.716982 2.496388 5.712904 1.772470 0.000000 7.032629 5.544146 2.689807 4.636685 3.927774 6.342526 4.614462 5.455576 7.712285 7.348082 2.157422 5.680170 3.556026 5.196515 1.093349 2.775927 5.256018 6.727523 8.782653 7.589806 7.763736 7.889863 3.066637 6.258331 1.774556 1.778751 0.000000 7.620342 5.071400 3.345728 6.726764 4.806011 7.939332 5.655386 5.941239 7.640956 6.761092 2.140918 8.055765 4.472924 6.821724 2.798599 1.092712 7.999043 8.858697 8.681549 7.558946 6.812294 7.242963 2.508573 8.639307 2.623625 3.799638 3.129947 0.000000 6.153342 3.417646 2.626581 6.203318 4.324281 6.950477 4.610177 4.560154 5.970581 5.025853 2.160954 7.641827 3.720902 5.957872 3.485449 1.091961 7.905810 8.411899 6.986993 5.922234 5.039764 5.544771 2.480315 8.098458 3.802989 4.310035 3.774305 1.773128 0.000000 6.560043 4.326723 2.636578 5.933751 4.696875 6.942850 4.816708 5.014982 6.604757 6.008691 2.159115 7.254199 3.964878 5.918088 2.790621 1.093309 7.247880 8.271301 7.684575 6.345794 6.096599 6.694083 3.066054 7.653989 3.165382 3.780644 2.576935 1.773764 1.778384 0.000000 6.624015 7.173736 5.086884 2.617419 4.882365 4.317611 4.657557 5.854780 8.155285 8.499030 5.780134 2.161223 4.695179 3.749201 5.045795 6.918072 1.092324 3.484177 8.968149 8.181892 9.332956 8.881644 6.318603 2.481875 5.900037 4.355878 4.712887 7.606801 7.557420 6.695925 0.000000 7.102860 7.398952 5.161344 2.634180 4.243337 4.696933 4.800853 6.146163 8.676681 8.792142 5.623823 2.159665 4.515975 3.972086 4.843382 6.988791 1.093426 2.785962 9.473092 8.894543 9.675867 8.990164 5.880219 3.065130 5.561392 3.883964 4.878371 7.557547 7.629618 7.032686 1.778420 0.000000 7.463476 8.355054 6.441707 3.340040 5.686265 4.797265 5.654463 6.882882 9.161672 9.547745 7.119494 2.143269 5.774098 4.485175 6.391646 8.396433 1.092672 2.798348 9.856554 9.328077 10.475877 9.776912 7.469408 2.503756 7.169538 5.522396 6.239999 9.053510 8.995541 8.299171 1.773249 1.773918 0.000000 6.394712 7.116677 5.679009 2.689231 3.984384 3.930771 4.500709 5.712427 8.086976 8.172510 6.366438 2.158035 4.537259 3.524618 6.113778 7.818250 2.775033 1.093390 8.681624 8.595498 9.183484 8.075437 6.275521 3.066221 6.878469 5.134932 6.458277 8.479133 8.166182 8.102059 3.772330 2.573027 3.133652 0.000000 6.770363 8.093676 6.867093 3.384036 5.492294 4.028451 5.391663 6.483464 8.584139 8.960240 7.728005 2.147009 5.788159 4.081850 7.418186 9.107026 2.805043 1.093035 9.073004 9.026949 10.004591 8.918263 7.788961 2.505236 8.252494 6.481679 7.560606 9.846833 9.458212 9.234291 3.800516 3.155960 2.620085 1.774889 0.000000 5.267503 6.660042 5.922928 2.703950 4.484158 2.747707 4.109907 5.050254 7.053876 7.373749 6.934538 2.167681 4.712314 2.895425 6.970095 8.254845 3.485135 1.091519 7.494714 7.615165 8.441092 7.243982 6.907629 2.497567 7.875917 6.141372 7.213943 9.071720 8.425732 8.466244 4.311119 3.778876 3.798745 1.778400 1.771865 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:-1.814,-2.4245,-.3283;-2.6831,.3597,.2234;-.2186,1.9588,-.2329;2.2722,-.6144,-.1593;.9619,1.2888,1.5697;.9883,-2.4747,-.2661;-.0254,-.3542,.1338;-1.3284,-.7622,.0128;-3.6116,-2.0671,-.5089;-3.9618,-.9404,.4382;-.0513,3.3872,.1118;3.5081,-1.3962,-.3266;.3037,1.0362,.5762;1.0983,-1.2652,-.1032;1.3065,3.8509,-.3858;-1.2189,4.1005,-.5394;4.5195,-.4309,-.9133;3.9209,-1.9641,1.0213;-4.1455,-2.9847,-.2563;-3.8138,-1.802,-1.5474;-4.9238,-.4893,.1904;-3.9661,-1.2656,1.4791;-.1116,3.4624,1.1984;3.2928,-2.1993,-1.033;1.4427,4.9061,-.1355;2.1117,3.2786,.0782;1.3709,3.7405,-1.4716;-1.1618,5.1678,-.312;-2.1693,3.7163,-.1631;-1.1907,3.9758,-1.6252;4.168,-.0319,-1.8675;4.702,.4007,-.2273;5.464,-.9534,-1.083;4.1046,-1.1549,1.7333;4.8419,-2.5414,.906;3.1494,-2.6229,1.4242; 0.3780900 0.2848445 0.1746400 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= 1.38D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.60D-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 -2.46228081e+00 -2.46488186e-01 -7.36611597e-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 -0.004462047 -0.011277903 -0.000966351 0.001670332 0.012151266 0.000553247 -0.005684551 0.006854265 -0.006686036 0.011591222 0.004312188 -0.003249143 0.015616228 -0.000778178 0.010454457 -0.008383690 -0.016744076 0.000974159 0.004424465 -0.001653452 0.000690463 0.000785408 0.000728652 -0.000247792 -0.007224133 0.001610128 -0.001900222 -0.006865037 0.001890836 0.001731631 0.005739466 0.008630519 0.002448979 0.003828418 -0.009332914 -0.002035979 -0.008570521 -0.009306790 -0.003408108 -0.001459677 0.012875974 0.001787882 0.004062574 -0.000438148 -0.002263127 -0.002514269 0.003298940 0.001054389 0.003243403 -0.000079508 -0.002735100 -0.000266253 -0.002282337 0.004180324 -0.000870239 -0.000951528 0.000485444 0.000643927 0.000300409 -0.001472087 -0.000402929 0.001196953 -0.000366257 0.000406927 -0.000479094 0.001373010 -0.000837799 -0.002662107 -0.000063181 -0.001827778 0.001660879 0.000329934 0.000901688 0.001846411 0.000767297 -0.000590973 -0.002194140 0.000906115 -0.001907857 -0.000236953 -0.001134574 0.001581066 0.001429620 0.000335077 -0.000982450 -0.001419813 0.000772835 -0.000516134 -0.001296300 -0.001778267 -0.001473362 0.001367457 -0.001076215 0.000031103 0.001563983 0.001686278 0.000596144 -0.002203535 -0.000001488 0.001023980 0.002064476 0.000059721 0.000952818 -0.001749766 -0.000840345 -0.002259472 0.001303582 -0.000366968 0.016744076 0.004467070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1565.74521351474 -1565.74523944699 -0.000025932251 -1565.74523952935 -0.000000082367 -1565.74523972637 -0.000000197020 -1565.74523975512 -0.000000028748 -1565.74523975736 -0.000000002240 -1565.74523975768 -0.000000000320 -1565.74523975753 0.000000000156 -1565.74523975752 0.000000000010 -1565.74523975754 -0.000000000026 -1565.74523975762 -0.000000000080 -1565.74523976 11 1.561411079939e+03 -7.073079255404e+03 2.255506976707e+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) PT106568.400S 2022-12-14T21:53:10.000 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 -0.199044 -0.393197 0.123558 0.043168 -0.375063 -0.293552 0.768669 1.112148 -0.430775 -0.300610 -0.101060 -0.129401 -0.509043 -0.819916 -0.344955 -0.562123 -0.560857 -0.317909 0.231233 0.240720 0.228689 0.238933 0.184895 0.182973 0.169215 0.163805 0.163339 0.166986 0.162751 0.169248 0.161961 0.163975 0.168499 0.163434 0.166401 0.162904 -0.00000 -88.87844 -88.87770 -19.17786 -19.16968 -19.12734 -19.12015 -10.32394 -10.31703 -10.27068 -10.23443 -10.23238 -10.21439 -10.21202 -10.20497 -10.15828 -10.15781 -10.15736 -10.15667 -7.96388 -7.96370 -5.92757 -5.92749 -5.92356 -5.92349 -5.91835 -5.91791 -1.12178 -1.11088 -1.03448 -1.02681 -0.88858 -0.82625 -0.79952 -0.78925 -0.76308 -0.72754 -0.69365 -0.69238 -0.65773 -0.63733 -0.61170 -0.57315 -0.56452 -0.55490 -0.54060 -0.49993 -0.49492 -0.48652 -0.48347 -0.47379 -0.46895 -0.45144 -0.44476 -0.43561 -0.42063 -0.41428 -0.40445 -0.40325 -0.39904 -0.39746 -0.38913 -0.38691 -0.37687 -0.37131 -0.36328 -0.36157 -0.36028 -0.35575 -0.34065 -0.33797 -0.33027 -0.31765 -0.31068 -0.30425 -0.28769 -0.25819 -0.23921 -0.06740 -0.02349 -0.01289 0.00525 0.01673 0.01859 0.02197 0.02345 0.02754 0.03602 0.03884 0.04102 0.04539 0.04601 0.05176 0.05785 0.05837 0.06199 0.06634 0.06747 0.07277 0.07408 0.07694 0.08174 0.08446 0.08785 0.09131 0.09524 0.09736 0.09988 0.10443 0.10995 0.11185 0.11477 0.11830 0.11993 0.12080 0.12870 0.13013 0.13201 0.13631 0.13831 0.13960 0.14338 0.15166 0.15547 0.16238 0.16484 0.16836 0.17140 0.17632 0.18078 0.18220 0.18468 0.18861 0.19159 0.19612 0.20169 0.20638 0.20934 0.21426 0.21645 0.21804 0.22346 0.23036 0.23089 0.23506 0.23668 0.23944 0.24134 0.24767 0.25031 0.25089 0.25541 0.26179 0.26319 0.26979 0.27084 0.27582 0.27784 0.28158 0.28650 0.28954 0.29333 0.29799 0.30021 0.30266 0.30670 0.31223 0.31716 0.32166 0.32392 0.32815 0.33204 0.34617 0.35051 0.35468 0.35775 0.35977 0.36558 0.36722 0.37728 0.37846 0.38766 0.39191 0.39622 0.40416 0.40899 0.41291 0.42138 0.42483 0.43529 0.43671 0.44842 0.45598 0.46155 0.46706 0.47603 0.48140 0.48769 0.49514 0.50981 0.51883 0.52835 0.53712 0.54077 0.54681 0.55196 0.56253 0.56523 0.57190 0.57696 0.57780 0.58118 0.59189 0.59817 0.62202 0.62646 0.63501 0.64028 0.64602 0.65009 0.65726 0.66320 0.66547 0.66893 0.67573 0.68154 0.68529 0.69028 0.69443 0.70016 0.70349 0.71118 0.71849 0.72583 0.72902 0.73005 0.73391 0.73984 0.74788 0.75319 0.76038 0.77378 0.77868 0.78038 0.78708 0.79767 0.80030 0.80852 0.83905 0.84517 0.85202 0.86265 0.87031 0.88047 0.89206 0.90150 0.91950 0.93003 0.93810 0.95247 0.95728 0.96445 0.98366 0.99807 1.01866 1.02900 1.04063 1.04185 1.05037 1.06521 1.07652 1.08115 1.09972 1.11746 1.12447 1.13105 1.14535 1.15641 1.16422 1.18245 1.18454 1.20274 1.21929 1.22230 1.23900 1.24546 1.26455 1.27979 1.29607 1.30395 1.31677 1.33164 1.33857 1.34546 1.37013 1.39105 1.40765 1.43078 1.43445 1.44908 1.45685 1.46137 1.46632 1.46960 1.47467 1.47999 1.48959 1.50410 1.51778 1.52926 1.54829 1.55198 1.55879 1.56250 1.56376 1.57727 1.57972 1.58274 1.58415 1.58970 1.59120 1.60112 1.60766 1.61806 1.62600 1.63870 1.64828 1.65635 1.66333 1.67779 1.68220 1.69234 1.69471 1.70173 1.70738 1.71318 1.72828 1.73825 1.74796 1.76817 1.78196 1.78512 1.78981 1.79880 1.81000 1.81577 1.82240 1.82808 1.84377 1.86406 1.86918 1.88098 1.90306 1.92215 1.92748 1.93862 1.95601 1.96095 1.96925 1.97759 2.00556 2.01819 2.02277 2.03278 2.05244 2.06489 2.07462 2.08145 2.08979 2.11901 2.13612 2.14437 2.15062 2.16490 2.16868 2.17206 2.19647 2.23427 2.25907 2.27509 2.28631 2.29744 2.31270 2.32556 2.36918 2.37719 2.38125 2.39058 2.42766 2.47348 2.47570 2.49038 2.50853 2.50902 2.51586 2.52559 2.53024 2.53426 2.53713 2.53793 2.53891 2.56616 2.57380 2.58567 2.59038 2.59529 2.61543 2.63444 2.64348 2.65526 2.66708 2.67027 2.68412 2.68758 2.70610 2.72138 2.72701 2.73336 2.75200 2.76062 2.76703 2.79126 2.81621 2.82277 2.82551 2.86298 2.87286 2.88232 2.90209 2.91839 2.92892 2.94680 2.95840 2.97035 2.97451 2.99250 3.02397 3.03482 3.06811 3.08728 3.09857 3.12423 3.15138 3.15651 3.17075 3.18867 3.22828 3.25375 3.25803 3.28301 3.29226 3.30975 3.35808 3.37021 3.40890 3.42124 3.44839 3.59246 3.60178 3.66409 3.68885 3.75997 3.79198 3.79334 3.80555 3.80631 3.80714 3.84606 3.84815 3.85917 3.85940 3.98958 4.00036 4.08828 4.09990 4.11297 4.13087 4.17279 4.19501 4.26446 4.32366 4.34210 5.04954 5.07259 5.10277 5.13451 5.23469 5.24370 5.35076 5.39091 5.60535 5.67462 5.88152 5.89730 7.93504 8.02414 17.30949 17.31437 17.43234 17.46451 17.51000 17.52299 23.52201 23.81584 23.81874 23.82965 23.83748 23.85558 23.88326 23.97419 23.98199 23.98697 23.98994 24.07099 49.90339 49.91635 50.00211 50.02734 189.10238 189.20918 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 -0.279038 -0.360816 0.105116 0.039725 -0.332648 -0.316345 1.055667 0.824343 -0.420008 -0.261092 -0.035964 -0.072626 -0.871549 -0.512270 -0.385642 -0.604931 -0.593326 -0.314751 0.234589 0.246223 0.232440 0.240637 0.191602 0.185397 0.169462 0.166981 0.165044 0.173051 0.163004 0.170027 0.164674 0.167212 0.170637 0.163238 0.167875 0.164064 -0.00000 -2.12558500e+00 7.90424570e-01 -7.90096940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4027 2.0091 -2.0082 6.1040 -81.3999 -115.0698 -128.0388 6.0480 -4.9905 -2.9318 26.7696 -6.9003 -19.8693 6.0480 -4.9905 -2.9318 -60.0113 93.0744 -12.0441 -21.8648 -72.7420 -7.5965 -4.8625 -6.9280 0.2873 -6.9442 -3766.1717 -3189.6394 -456.1365 61.9659 -34.9700 67.2124 10.0207 -16.2753 -9.2359 -1205.9135 -834.0580 -656.4569 19.1840 1.9907 -2.0855 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1565.7452398 1.285E-9 2.785E-6 17.0376705,-2.8975406,-14.1401299,-8.2892017,-6.3633265,0.7410709 C01 [X(C12H18O4S2)] -1.4986577 1.7577606 -0.6568396 0.000000504 -0.000000101 0.000001756 -0.000000948 -0.000001751 0.000002454 -0.000002879 -0.000010441 0.000003374 0.000001323 -0.000001277 0.000001685 0.000001522 -0.000000784 0.000005936 -0.000001818 0.000004404 0.000004594 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-0.000002061 -0.000000029 -0.000000020 0.000000059 -0.000000088 -0.000001355 -0.000001196 0.000001529 -0.000000352 0.000000564 0.000001218 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:-2.8985,-1.2088,-.1095;-2.2449,1.6253,.4842;.657,1.8121,-.1348;1.5504,-1.6559,-.2084;1.4535,.5974,1.5921;-.4888,-2.6367,-.2253;-.2973,-.3042,.2289;-1.6362,-.0126,.1928;-4.2916,-.0061,-.1771;-3.9842,1.12,.7854;1.5278,2.9619,.1924;2.2266,-2.9408,-.4505;.7006,.73,.6435;.2137,-1.6441,-.075;2.9062,2.7088,-.3924;.83,4.1761,-.3863;3.5473,-2.5843,-1.1045;2.3814,-3.6754,.8709;-5.1937,-.5475,.1129;-4.3956,.3528,-1.2018;-4.6101,1.9937,.5973;-4.0889,.8106,1.8259;1.5749,3.0269,1.2804;1.6025,-3.5132,-1.1383;3.5602,3.552,-.1559;3.3486,1.8012,.0219;2.8452,2.611,-1.4797;1.42,5.0695,-.1677;-.1627,4.3006,.0513;.7305,4.0837,-1.4711;3.3847,-2.0377,-2.0361;4.1559,-1.9703,-.435;4.0987,-3.5,-1.3316;2.9815,-3.0822,1.5662;2.8884,-4.6285,.6998;1.4098,-3.8786,1.3249; Gaussian 16 GINC-DEPAZ09 APULGAR Optimization isoprothiolane CONF3 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:-2.8985,-1.2088,-.1095;-2.2449,1.6253,.4842;.657,1.8121,-.1348;1.5504,-1.6559,-.2084;1.4535,.5974,1.5921;-.4888,-2.6367,-.2253;-.2973,-.3042,.2289;-1.6362,-.0126,.1928;-4.2916,-.0061,-.1771;-3.9842,1.12,.7854;1.5278,2.9619,.1924;2.2266,-2.9408,-.4505;.7006,.73,.6435;.2137,-1.6441,-.075;2.9062,2.7088,-.3924;.83,4.1761,-.3863;3.5473,-2.5843,-1.1045;2.3814,-3.6754,.8709;-5.1937,-.5475,.1129;-4.3956,.3528,-1.2018;-4.6101,1.9937,.5973;-4.0889,.8106,1.8259;1.5749,3.0269,1.2804;1.6025,-3.5132,-1.1383;3.5602,3.552,-.1559;3.3486,1.8012,.0219;2.8452,2.611,-1.4797;1.42,5.0695,-.1677;-.1627,4.3006,.0513;.7305,4.0837,-1.4711;3.3847,-2.0377,-2.0361;4.1559,-1.9703,-.435;4.0987,-3.5,-1.3316;2.9815,-3.0822,1.5662;2.8884,-4.6285,.6998;1.4098,-3.8786,1.3249; Optimization isoprothiolane CONF3 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/CONF3/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 1.7651 1.8416 1.7715 1.8361 1.4789 1.3336 1.472 1.3434 1.2183 1.2253 1.3707 1.4958 1.4658 1.513 1.0913 1.0907 1.0911 1.0906 1.5186 1.5154 1.0909 1.5162 1.5198 1.091 1.093 1.0914 1.0933 1.0927 1.092 1.0933 1.0923 1.0934 1.0927 1.0934 1.093 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 96.0103 95.6269 118.8444 118.7561 120.7908 121.969 117.1861 114.1422 123.9786 121.8688 108.0031 106.9553 108.7522 111.5978 111.8457 109.5156 107.0325 107.1411 108.9969 111.7048 112.1053 109.6704 108.6447 105.5053 107.0054 113.8534 110.7819 110.6693 105.4186 109.0093 107.3871 113.5751 110.474 110.656 124.2569 112.1757 123.5635 123.443 112.0538 124.4792 109.3435 111.1172 110.3179 108.4737 108.5185 109.0107 109.275 110.9081 110.6797 108.5093 108.4682 108.9387 110.8451 110.6542 109.4009 108.9067 108.4967 108.4764 110.2787 109.4294 111.161 108.5398 108.9667 108.4046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7.1269 -174.0334 -33.2456 -153.491 88.3236 15.3013 -163.5657 -37.8089 -157.7597 83.638 83.4715 -154.0815 -36.1834 -2.8577 176.4358 157.2835 -80.4522 39.4714 -4.6513 177.0601 -173.0051 5.7482 4.2423 -177.0045 -58.7105 120.5887 123.9146 -56.7862 169.201 -9.0666 -13.4572 168.2752 46.8957 163.8776 -72.5691 164.1826 -78.8355 44.7178 -72.7385 44.2434 167.7967 -179.9237 -60.2156 60.8062 62.8392 -177.4527 -56.4309 -62.6536 57.0545 178.0763 179.3346 59.7563 -61.2787 -61.625 178.7967 57.7617 63.9275 -55.6508 -176.6858 -59.3284 61.6069 -178.9324 -178.6032 -57.6679 61.7928 56.3841 177.3195 -63.2199 -60.3381 -179.6639 60.6309 56.8649 -62.4609 177.8339 -178.2201 62.4541 -57.2511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00234 0.00239 0.00316 0.00320 0.00571 0.00598 0.00653 0.00780 0.01136 0.01300 0.01851 0.02105 0.02431 0.03388 0.03631 0.03696 0.04054 0.04108 0.04313 0.04323 0.04342 0.04353 0.04430 0.04431 0.04437 0.04536 0.04540 0.05401 0.05731 0.05767 0.06796 0.06831 0.06944 0.07446 0.08094 0.08944 0.09724 0.10313 0.12190 0.12197 0.12436 0.12470 0.12535 0.12588 0.13566 0.13643 0.13762 0.14493 0.14536 0.14665 0.14670 0.16198 0.16962 0.17712 0.17963 0.18719 0.18975 0.19052 0.19184 0.19469 0.19986 0.21254 0.22068 0.23109 0.24884 0.25226 0.26484 0.27527 0.28074 0.28664 0.29377 0.29387 0.30203 0.32151 0.32196 0.33364 0.33396 0.33487 0.33525 0.33580 0.33621 0.33704 0.33752 0.33794 0.33886 0.33946 0.34169 0.34278 0.34324 0.34350 0.34405 0.34479 0.34728 0.34845 0.42024 0.45590 0.45881 0.47837 0.55837 0.75587 0.78778 Angle between quadratic step and forces= 69.29 degrees. 1 2 0.00032634 0.00000005 0.00000003 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 3.33557 3.48017 3.34770 3.46969 2.79478 2.52023 2.78172 2.53875 2.30219 2.31552 2.59030 2.82660 2.77004 2.85913 2.06220 2.06118 2.06185 2.06088 2.86967 2.86361 2.06149 2.86529 2.87198 2.06162 2.06539 2.06244 2.06613 2.06493 2.06351 2.06605 2.06419 2.06628 2.06485 2.06621 2.06554 2.06267 1.67570 1.66900 2.07423 2.07268 2.10820 2.12876 2.04528 1.99216 2.16383 2.12701 1.88501 1.86672 1.89808 1.94775 1.95208 1.91141 1.86807 1.86996 1.90235 1.94962 1.95661 1.91411 1.89621 1.84141 1.86760 1.98712 1.93351 1.93154 1.83990 1.90257 1.87426 1.98226 1.92813 1.93131 2.16869 1.95783 2.15659 2.15449 1.95571 2.17257 1.90840 1.93936 1.92541 1.89322 1.89401 1.90260 1.90721 1.93571 1.93172 1.89384 1.89313 1.90134 1.93461 1.93128 1.90941 1.90078 1.89363 1.89327 1.92473 1.90990 1.94013 1.89438 1.90183 1.89202 0.12439 -3.03746 -0.58025 -2.67892 1.54154 0.26706 -2.85476 -0.65989 -2.75343 1.45976 1.45685 -2.68923 -0.63152 -0.04988 3.07938 2.74512 -1.40416 0.68891 -0.08118 3.09028 -3.01951 0.10032 0.07404 -3.08931 -1.02469 2.10467 2.16272 -0.99111 2.95311 -0.15824 -0.23487 2.93696 0.81848 2.86020 -1.26657 2.86553 -1.37594 0.78047 -1.26953 0.77219 2.92861 -3.14026 -1.05096 1.06127 1.09675 -3.09713 -0.98490 -1.09351 0.99579 3.10802 3.12998 1.04294 -1.06951 -1.07556 3.12059 1.00813 1.11574 -0.97129 -3.08375 -1.03548 1.07524 -3.12296 -3.11721 -1.00649 1.07849 0.98409 3.09481 -1.10340 -1.05310 -3.13573 1.05821 0.99248 -1.09015 3.10379 -3.11053 1.09003 -0.99922 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 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0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00011 0.00011 -0.00006 -0.00005 -0.00006 -0.00011 -0.00011 0.00007 0.00006 0.00006 0.00017 0.00018 0.00018 0.00004 0.00001 -0.00023 -0.00022 -0.00023 0.00009 0.00008 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00018 -0.00019 -0.00017 -0.00019 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 0.00003 0.00003 0.00002 0.00006 0.00006 0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00009 -0.00011 -0.00010 -0.00008 -0.00009 -0.00009 -0.00009 -0.00011 -0.00010 0.00001 0.00001 -0.00001 -0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00011 0.00011 -0.00006 -0.00005 -0.00006 -0.00011 -0.00011 0.00007 0.00006 0.00006 0.00017 0.00018 0.00018 0.00004 0.00001 -0.00023 -0.00022 -0.00023 0.00009 0.00008 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00018 -0.00019 -0.00017 -0.00019 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 0.00003 0.00003 0.00002 0.00006 0.00006 0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00009 -0.00011 -0.00010 -0.00008 -0.00009 -0.00009 -0.00009 -0.00011 -0.00010 3.33557 3.48018 3.34770 3.46969 2.79483 2.52020 2.78170 2.53875 2.30221 2.31551 2.59030 2.82661 2.77003 2.85913 2.06220 2.06118 2.06185 2.06088 2.86967 2.86360 2.06148 2.86529 2.87199 2.06162 2.06540 2.06244 2.06613 2.06493 2.06351 2.06605 2.06419 2.06628 2.06485 2.06621 2.06554 2.06267 1.67569 1.66903 2.07424 2.07269 2.10823 2.12875 2.04526 1.99216 2.16384 2.12701 1.88501 1.86673 1.89808 1.94774 1.95207 1.91141 1.86807 1.86995 1.90236 1.94963 1.95660 1.91411 1.89619 1.84141 1.86758 1.98713 1.93352 1.93155 1.83991 1.90257 1.87426 1.98226 1.92813 1.93130 2.16870 1.95786 2.15655 2.15451 1.95569 2.17257 1.90842 1.93935 1.92542 1.89322 1.89401 1.90260 1.90720 1.93572 1.93173 1.89384 1.89313 1.90134 1.93461 1.93128 1.90940 1.90078 1.89363 1.89327 1.92473 1.90992 1.94011 1.89438 1.90183 1.89201 0.12450 -3.03735 -0.58030 -2.67897 1.54148 0.26695 -2.85487 -0.65982 -2.75336 1.45982 1.45702 -2.68905 -0.63134 -0.04984 3.07939 2.74488 -1.40438 0.68867 -0.08109 3.09036 -3.01955 0.10029 0.07401 -3.08934 -1.02468 2.10465 2.16272 -0.99113 2.95293 -0.15843 -0.23505 2.93677 0.81847 2.86019 -1.26658 2.86552 -1.37595 0.78046 -1.26953 0.77218 2.92860 -3.14020 -1.05091 1.06131 1.09682 -3.09707 -0.98485 -1.09348 0.99582 3.10804 3.13002 1.04299 -1.06948 -1.07553 3.12062 1.00815 1.11580 -0.97123 -3.08370 -1.03552 1.07521 -3.12300 -3.11726 -1.00654 1.07844 0.98406 3.09478 -1.10342 -1.05319 -3.13583 1.05811 0.99240 -1.09024 3.10370 -3.11062 1.08992 -0.99932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001259 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.106937e-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 1.7651 1.8416 1.7715 1.8361 1.4789 1.3336 1.472 1.3434 1.2183 1.2253 1.3707 1.4958 1.4658 1.513 1.0913 1.0907 1.0911 1.0906 1.5186 1.5154 1.0909 1.5162 1.5198 1.091 1.093 1.0914 1.0933 1.0927 1.092 1.0933 1.0923 1.0934 1.0927 1.0934 1.093 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0103 95.6269 118.8444 118.7561 120.7908 121.969 117.1861 114.1422 123.9786 121.8688 108.0031 106.9553 108.7522 111.5978 111.8457 109.5156 107.0325 107.1411 108.9969 111.7048 112.1053 109.6704 108.6447 105.5053 107.0054 113.8534 110.7819 110.6693 105.4186 109.0093 107.3871 113.5751 110.474 110.656 124.2569 112.1757 123.5635 123.443 112.0538 124.4792 109.3435 111.1172 110.3179 108.4737 108.5185 109.0107 109.275 110.9081 110.6797 108.5093 108.4682 108.9387 110.8451 110.6542 109.4009 108.9067 108.4967 108.4764 110.2787 109.4294 111.161 108.5398 108.9667 108.4046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7.1269 -174.0334 -33.2456 -153.491 88.3236 15.3013 -163.5657 -37.8089 -157.7597 83.638 83.4715 -154.0815 -36.1834 -2.8577 176.4358 157.2835 -80.4522 39.4714 -4.6513 177.0601 -173.0051 5.7482 4.2423 -177.0045 -58.7105 120.5887 123.9146 -56.7862 169.201 -9.0666 -13.4572 168.2752 46.8957 163.8776 -72.5691 164.1826 -78.8355 44.7178 -72.7385 44.2434 167.7967 -179.9237 -60.2156 60.8062 62.8392 -177.4527 -56.4309 -62.6536 57.0545 178.0763 179.3346 59.7563 -61.2787 -61.625 178.7967 57.7617 63.9275 -55.6508 -176.6858 -59.3284 61.6069 -178.9324 -178.6032 -57.6679 61.7928 56.3841 177.3195 -63.2199 -60.3381 -179.6639 60.6309 56.8649 -62.4609 177.8339 -178.2201 62.4541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1690.4389175625 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 -0.0362078443 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.968461 0.000000 4.665624 2.973093 0.000000 4.472405 5.064621 3.581955 0.000000 5.009740 3.995252 2.256532 2.885935 0.000000 2.803429 4.663962 4.594917 2.262891 4.187497 0.000000 2.774691 2.753426 2.349863 2.330745 2.395082 2.384050 0.000000 1.765106 1.771528 2.948855 3.607718 3.446186 2.894365 1.370728 0.000000 1.841629 2.699582 5.272224 6.070534 6.041512 4.624250 4.025889 2.681033 0.000000 2.720861 1.836083 4.781926 6.271001 5.521987 5.230013 3.991410 2.673455 1.512988 0.000000 6.089126 4.013094 1.478933 4.635141 2.748681 5.965346 3.741604 4.342623 6.542984 5.841778 0.000000 5.420592 6.458907 5.015300 1.472024 4.157988 2.741622 3.712599 4.889700 7.153578 7.522775 5.978526 0.000000 4.156873 3.082736 1.333649 2.672115 1.218267 3.674832 1.495774 2.493060 5.112476 4.703205 2.422590 4.123105 0.000000 3.142634 4.128696 3.485004 1.343447 3.056244 1.225321 1.465840 2.480975 4.794826 5.099286 4.797184 2.423730 2.527748 0.000000 7.008710 5.336335 2.435010 4.574111 3.241430 6.334726 4.441506 5.327476 7.695791 7.168640 1.518565 5.690621 3.139024 5.128169 0.000000 6.555572 4.088976 2.383647 5.879002 4.136436 6.941194 4.660776 4.895217 6.615564 5.821475 1.515358 7.252920 3.599054 5.861004 2.542346 0.000000 6.665632 7.334526 5.350050 2.377533 4.666854 4.131072 4.664585 5.930050 8.303947 8.603388 6.043246 1.516245 4.705736 3.613488 5.379195 7.321438 0.000000 5.909524 7.046250 5.839311 2.435979 4.431493 3.243190 4.353440 5.478736 7.687006 7.970211 6.726227 1.519787 4.720596 3.117702 6.529149 8.101469 2.540082 0.000000 2.398882 3.681551 6.313419 6.842101 6.905295 5.159021 4.903751 3.598337 1.091270 2.166908 7.582846 7.817030 6.054427 5.520596 8.744498 7.671110 9.057360 8.230422 0.000000 2.423386 3.014526 5.366271 6.354224 6.486689 5.015358 4.390259 3.113306 1.090730 2.169557 6.620990 7.434066 5.433123 5.148018 7.715036 6.526075 8.469104 8.151650 1.782083 0.000000 3.699358 2.396355 5.320830 7.205583 6.301270 6.253252 4.900627 3.610145 2.168088 1.091082 6.226939 8.496336 5.459203 6.078983 7.614805 5.943479 9.507794 9.005245 2.651944 2.444493 0.000000 3.039936 2.421604 5.231743 6.482614 5.551406 5.390095 4.262564 3.059536 2.172630 1.090572 6.232458 7.690336 4.934002 5.305778 7.579954 6.357388 8.855815 7.931037 2.449363 3.077491 1.783500 0.000000 6.315434 4.146044 2.078695 4.913836 2.452464 6.213154 3.963257 4.553359 6.763109 5.897925 1.090891 6.247743 2.538898 5.050583 2.161397 2.157163 6.408152 6.763098 7.742939 6.997088 6.307813 6.106457 0.000000 5.160124 6.621068 5.500848 2.077700 4.936996 2.444329 3.971864 4.951182 6.925499 7.508515 6.610761 1.090963 4.689590 2.559835 6.400716 7.764481 2.155549 2.160952 7.519834 7.136229 8.481364 7.737781 6.973051 0.000000 8.023800 6.149870 3.384659 5.582435 4.027806 7.395882 5.467960 6.311116 8.620357 7.982377 2.144785 6.634841 4.096303 6.180987 1.092958 2.810056 6.209234 7.394526 9.669908 8.638441 8.351553 8.363674 2.505917 7.396896 0.000000 6.935627 5.615312 2.696123 3.903543 2.739724 5.872097 4.215220 5.307250 7.853517 7.403830 2.165962 4.895734 2.923259 4.659058 1.091394 3.485688 4.532242 5.625780 8.859682 7.972889 7.981741 7.716982 2.496388 5.712904 1.772470 0.000000 7.032629 5.544146 2.689807 4.636685 3.927774 6.342526 4.614462 5.455576 7.712285 7.348082 2.157422 5.680170 3.556026 5.196515 1.093349 2.775927 5.256018 6.727523 8.782653 7.589806 7.763736 7.889863 3.066637 6.258331 1.774556 1.778751 0.000000 7.620342 5.071400 3.345728 6.726764 4.806011 7.939332 5.655386 5.941239 7.640956 6.761092 2.140918 8.055765 4.472924 6.821724 2.798599 1.092712 7.999043 8.858697 8.681549 7.558946 6.812294 7.242963 2.508573 8.639307 2.623625 3.799638 3.129947 0.000000 6.153342 3.417646 2.626581 6.203318 4.324281 6.950477 4.610177 4.560154 5.970581 5.025853 2.160954 7.641827 3.720902 5.957872 3.485449 1.091961 7.905810 8.411899 6.986993 5.922234 5.039764 5.544771 2.480315 8.098458 3.802989 4.310035 3.774305 1.773128 0.000000 6.560043 4.326723 2.636578 5.933751 4.696875 6.942850 4.816708 5.014982 6.604757 6.008691 2.159115 7.254199 3.964878 5.918088 2.790621 1.093309 7.247880 8.271301 7.684575 6.345794 6.096599 6.694083 3.066054 7.653989 3.165382 3.780644 2.576935 1.773764 1.778384 0.000000 6.624015 7.173736 5.086884 2.617419 4.882365 4.317611 4.657557 5.854780 8.155285 8.499030 5.780134 2.161223 4.695179 3.749201 5.045795 6.918072 1.092324 3.484177 8.968149 8.181892 9.332956 8.881644 6.318603 2.481875 5.900037 4.355878 4.712887 7.606801 7.557420 6.695925 0.000000 7.102860 7.398952 5.161344 2.634180 4.243337 4.696933 4.800853 6.146163 8.676681 8.792142 5.623823 2.159665 4.515975 3.972086 4.843382 6.988791 1.093426 2.785962 9.473092 8.894543 9.675867 8.990164 5.880219 3.065130 5.561392 3.883964 4.878371 7.557547 7.629618 7.032686 1.778420 0.000000 7.463476 8.355054 6.441707 3.340040 5.686265 4.797265 5.654463 6.882882 9.161672 9.547745 7.119494 2.143269 5.774098 4.485175 6.391646 8.396433 1.092672 2.798348 9.856554 9.328077 10.475877 9.776912 7.469408 2.503756 7.169538 5.522396 6.239999 9.053510 8.995541 8.299171 1.773249 1.773918 0.000000 6.394712 7.116677 5.679009 2.689231 3.984384 3.930771 4.500709 5.712427 8.086976 8.172510 6.366438 2.158035 4.537259 3.524618 6.113778 7.818250 2.775033 1.093390 8.681624 8.595498 9.183484 8.075437 6.275521 3.066221 6.878469 5.134932 6.458277 8.479133 8.166182 8.102059 3.772330 2.573027 3.133652 0.000000 6.770363 8.093676 6.867093 3.384036 5.492294 4.028451 5.391663 6.483464 8.584139 8.960240 7.728005 2.147009 5.788159 4.081850 7.418186 9.107026 2.805043 1.093035 9.073004 9.026949 10.004591 8.918263 7.788961 2.505236 8.252494 6.481679 7.560606 9.846833 9.458212 9.234291 3.800516 3.155960 2.620085 1.774889 0.000000 5.267503 6.660042 5.922928 2.703950 4.484158 2.747707 4.109907 5.050254 7.053876 7.373749 6.934538 2.167681 4.712314 2.895425 6.970095 8.254845 3.485135 1.091519 7.494714 7.615165 8.441092 7.243982 6.907629 2.497567 7.875917 6.141372 7.213943 9.071720 8.425732 8.466244 4.311119 3.778876 3.798745 1.778400 1.771865 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:-1.814,-2.4245,-.3283;-2.6831,.3597,.2234;-.2186,1.9588,-.2329;2.2722,-.6144,-.1593;.9619,1.2888,1.5697;.9883,-2.4747,-.2661;-.0254,-.3542,.1338;-1.3284,-.7622,.0128;-3.6116,-2.0671,-.5089;-3.9618,-.9404,.4382;-.0513,3.3872,.1118;3.5081,-1.3962,-.3266;.3037,1.0362,.5762;1.0983,-1.2652,-.1032;1.3065,3.8509,-.3858;-1.2189,4.1005,-.5394;4.5195,-.4309,-.9133;3.9209,-1.9641,1.0213;-4.1455,-2.9847,-.2563;-3.8138,-1.802,-1.5474;-4.9238,-.4893,.1904;-3.9661,-1.2656,1.4791;-.1116,3.4624,1.1984;3.2928,-2.1993,-1.033;1.4427,4.9061,-.1355;2.1117,3.2786,.0782;1.3709,3.7405,-1.4716;-1.1618,5.1678,-.312;-2.1693,3.7163,-.1631;-1.1907,3.9758,-1.6252;4.168,-.0319,-1.8675;4.702,.4007,-.2273;5.464,-.9534,-1.083;4.1046,-1.1549,1.7333;4.8419,-2.5414,.906;3.1494,-2.6229,1.4242; 0.3780900 0.2848445 0.1746400 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= 1.38D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.60D-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 -1565.74523975764 -1565.74523976 1 1.561411079683e+03 -7.073079254473e+03 2.255506976033e+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= 2.70D+02 1.12D+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= 4.84D+01 1.11D+00. 108 vectors produced by pass 2 Test12= 3.40D-14 1.00D-09 XBig12= 6.23D-01 1.25D-01. 108 vectors produced by pass 3 Test12= 3.40D-14 1.00D-09 XBig12= 3.87D-03 6.53D-03. 108 vectors produced by pass 4 Test12= 3.40D-14 1.00D-09 XBig12= 8.99D-06 2.24D-04. 86 vectors produced by pass 5 Test12= 3.40D-14 1.00D-09 XBig12= 1.61D-08 8.67D-06. 34 vectors produced by pass 6 Test12= 3.40D-14 1.00D-09 XBig12= 2.71D-11 6.14D-07. 3 vectors produced by pass 7 Test12= 3.40D-14 1.00D-09 XBig12= 4.48D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 663 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.902 15.409 293.060 9.626 9.216 217.463 354.842 11.091 313.104 12.271 13.232 230.688 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52342.800S 2022-12-14T22:29:36.000 -88.87844 -88.87770 -19.17786 -19.16968 -19.12734 -19.12015 -10.32394 -10.31703 -10.27068 -10.23443 -10.23238 -10.21439 -10.21202 -10.20497 -10.15828 -10.15781 -10.15736 -10.15667 -7.96388 -7.96370 -5.92757 -5.92749 -5.92356 -5.92349 -5.91835 -5.91791 -1.12178 -1.11088 -1.03448 -1.02681 -0.88858 -0.82625 -0.79952 -0.78925 -0.76308 -0.72754 -0.69365 -0.69238 -0.65773 -0.63733 -0.61170 -0.57315 -0.56452 -0.55490 -0.54060 -0.49993 -0.49492 -0.48652 -0.48347 -0.47379 -0.46895 -0.45144 -0.44476 -0.43561 -0.42063 -0.41428 -0.40445 -0.40325 -0.39904 -0.39746 -0.38913 -0.38691 -0.37687 -0.37131 -0.36328 -0.36157 -0.36028 -0.35575 -0.34065 -0.33797 -0.33027 -0.31765 -0.31068 -0.30425 -0.28769 -0.25819 -0.23921 -0.06740 -0.02349 -0.01289 0.00525 0.01673 0.01859 0.02197 0.02345 0.02754 0.03602 0.03884 0.04102 0.04539 0.04601 0.05176 0.05785 0.05837 0.06199 0.06634 0.06747 0.07277 0.07408 0.07694 0.08174 0.08446 0.08785 0.09131 0.09524 0.09736 0.09988 0.10443 0.10995 0.11185 0.11477 0.11830 0.11993 0.12080 0.12870 0.13013 0.13201 0.13631 0.13831 0.13960 0.14338 0.15166 0.15547 0.16238 0.16484 0.16836 0.17140 0.17632 0.18078 0.18220 0.18468 0.18861 0.19159 0.19612 0.20169 0.20638 0.20934 0.21426 0.21645 0.21804 0.22346 0.23036 0.23089 0.23506 0.23668 0.23944 0.24134 0.24767 0.25031 0.25089 0.25541 0.26179 0.26319 0.26979 0.27084 0.27582 0.27784 0.28158 0.28650 0.28954 0.29333 0.29799 0.30021 0.30266 0.30670 0.31223 0.31716 0.32166 0.32392 0.32815 0.33204 0.34617 0.35051 0.35468 0.35775 0.35977 0.36558 0.36722 0.37728 0.37846 0.38766 0.39191 0.39622 0.40416 0.40899 0.41291 0.42138 0.42483 0.43529 0.43671 0.44842 0.45598 0.46155 0.46706 0.47603 0.48140 0.48769 0.49514 0.50981 0.51883 0.52835 0.53712 0.54077 0.54681 0.55196 0.56253 0.56523 0.57190 0.57696 0.57780 0.58118 0.59189 0.59817 0.62202 0.62646 0.63501 0.64028 0.64602 0.65009 0.65726 0.66320 0.66547 0.66893 0.67573 0.68154 0.68529 0.69028 0.69443 0.70016 0.70349 0.71118 0.71849 0.72583 0.72902 0.73005 0.73391 0.73984 0.74788 0.75319 0.76038 0.77378 0.77868 0.78038 0.78708 0.79767 0.80030 0.80852 0.83905 0.84517 0.85202 0.86265 0.87031 0.88047 0.89206 0.90150 0.91950 0.93003 0.93810 0.95247 0.95728 0.96445 0.98366 0.99807 1.01866 1.02900 1.04063 1.04185 1.05037 1.06521 1.07652 1.08115 1.09972 1.11746 1.12447 1.13105 1.14535 1.15641 1.16422 1.18245 1.18454 1.20274 1.21929 1.22230 1.23900 1.24546 1.26455 1.27979 1.29607 1.30395 1.31677 1.33164 1.33857 1.34546 1.37013 1.39105 1.40765 1.43078 1.43445 1.44908 1.45685 1.46137 1.46632 1.46960 1.47467 1.47999 1.48959 1.50410 1.51778 1.52926 1.54829 1.55198 1.55879 1.56250 1.56376 1.57727 1.57972 1.58274 1.58415 1.58970 1.59120 1.60112 1.60766 1.61806 1.62600 1.63870 1.64828 1.65635 1.66333 1.67779 1.68220 1.69234 1.69471 1.70173 1.70738 1.71318 1.72828 1.73825 1.74796 1.76817 1.78196 1.78512 1.78981 1.79880 1.81000 1.81577 1.82240 1.82808 1.84377 1.86406 1.86918 1.88098 1.90306 1.92215 1.92748 1.93862 1.95601 1.96095 1.96925 1.97759 2.00556 2.01819 2.02277 2.03278 2.05244 2.06489 2.07462 2.08145 2.08979 2.11901 2.13612 2.14437 2.15062 2.16490 2.16868 2.17206 2.19647 2.23427 2.25907 2.27509 2.28631 2.29744 2.31270 2.32556 2.36918 2.37719 2.38125 2.39058 2.42766 2.47348 2.47570 2.49038 2.50853 2.50902 2.51586 2.52559 2.53024 2.53426 2.53713 2.53793 2.53891 2.56616 2.57380 2.58567 2.59038 2.59529 2.61543 2.63444 2.64348 2.65526 2.66708 2.67027 2.68412 2.68758 2.70610 2.72138 2.72701 2.73336 2.75200 2.76062 2.76703 2.79126 2.81621 2.82277 2.82551 2.86298 2.87286 2.88232 2.90209 2.91839 2.92892 2.94680 2.95840 2.97035 2.97451 2.99250 3.02397 3.03482 3.06811 3.08728 3.09857 3.12423 3.15138 3.15651 3.17075 3.18867 3.22828 3.25375 3.25803 3.28301 3.29226 3.30975 3.35808 3.37021 3.40890 3.42124 3.44839 3.59246 3.60178 3.66409 3.68885 3.75997 3.79198 3.79334 3.80555 3.80631 3.80714 3.84606 3.84815 3.85917 3.85940 3.98958 4.00036 4.08828 4.09990 4.11297 4.13087 4.17279 4.19501 4.26446 4.32366 4.34210 5.04954 5.07259 5.10277 5.13451 5.23469 5.24370 5.35076 5.39091 5.60535 5.67462 5.88152 5.89730 7.93504 8.02414 17.30949 17.31437 17.43234 17.46451 17.51000 17.52299 23.52201 23.81584 23.81874 23.82965 23.83748 23.85558 23.88326 23.97419 23.98199 23.98697 23.98994 24.07099 49.90339 49.91635 50.00211 50.02734 189.10238 189.20918 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 -0.279038 -0.360816 0.105116 0.039725 -0.332648 -0.316345 1.055667 0.824343 -0.420008 -0.261092 -0.035964 -0.072626 -0.871549 -0.512270 -0.385642 -0.604931 -0.593326 -0.314751 0.234589 0.246223 0.232440 0.240637 0.191602 0.185397 0.169462 0.166981 0.165044 0.173051 0.163004 0.170027 0.164674 0.167212 0.170637 0.163238 0.167875 0.164064 -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 -0.279038 -0.360816 0.105116 0.039725 -0.332648 -0.316345 1.055667 0.824343 0.060804 0.211986 0.155638 0.112771 -0.871549 -0.512270 0.115845 -0.098849 -0.090803 0.180426 -0.00000 -2.12558493e+00 7.90424544e-01 -7.90096911e-01 3.57902365e+02 1.54093822e+01 2.93060108e+02 9.62633652e+00 9.21643020e+00 2.17462882e+02 -7.5602 -3.4978 0.0015 0.0022 0.0025 4.7281 13.1544 31.5111 47.6587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6119 31.3655 47.6155 52.1654 58.7263 77.2112 88.5118 105.9428 116.7819 131.7746 157.0437 217.4680 221.2934 225.8742 229.0770 248.5044 252.3996 260.2395 275.9089 285.6234 333.2394 364.9612 412.5356 421.2502 430.0376 439.3389 457.2921 477.4067 488.2937 497.8240 570.9551 657.1043 668.9232 675.6361 734.8889 783.6980 793.4176 832.5233 849.7489 871.2589 892.0989 900.2184 916.8523 941.9514 948.5928 949.1807 958.7383 960.1574 985.0765 1004.8799 1084.4023 1114.4116 1129.4093 1133.4697 1162.1478 1163.0981 1179.9887 1195.9852 1198.4065 1230.2403 1277.8112 1301.5021 1322.0616 1360.8690 1364.3666 1373.6817 1378.7844 1403.0471 1403.4228 1411.9532 1412.2877 1460.2325 1468.3767 1468.5855 1470.8127 1471.2724 1471.4984 1476.0613 1476.5590 1489.6506 1490.0961 1500.1416 1650.0251 1676.9190 3031.9562 3033.3719 3035.7985 3036.9917 3070.0104 3072.3735 3081.0226 3083.9419 3100.7571 3102.0312 3109.3903 3111.3282 3111.8144 3112.5725 3114.6744 3117.0232 3123.6320 3137.5209 4.1077 3.9373 3.1090 3.2256 5.1516 5.1602 4.5107 5.4766 6.6637 4.7927 5.6156 2.9725 1.2145 1.1644 1.7123 3.2713 2.6167 2.1865 1.4330 2.0711 4.2862 3.5179 4.6515 3.8200 3.2154 4.2115 9.8231 3.6776 2.7816 3.5919 8.1058 6.5811 3.9513 6.3034 7.9995 6.7333 10.1925 3.9725 4.2398 1.7320 3.3823 3.5484 3.9960 3.8253 1.2686 1.3068 1.3359 1.3919 1.5814 2.0234 4.1040 1.8157 1.3926 1.5197 2.0197 2.0014 1.4525 2.0715 1.9726 4.8373 1.8739 2.2486 1.2370 1.3611 1.3379 1.2463 1.3302 1.3540 1.3561 1.2638 1.2696 1.0773 1.0559 1.0535 1.0494 1.0541 1.0965 1.0556 1.0540 1.0665 1.0588 9.0771 12.4186 12.5499 1.0351 1.0351 1.0359 1.0359 1.0568 1.0591 1.0884 1.0889 1.1031 1.1031 1.1023 1.1010 1.1027 1.1002 1.1021 1.1022 1.1089 1.1105 0.0003 0.0023 0.0042 0.0052 0.0105 0.0181 0.0208 0.0362 0.0535 0.0490 0.0816 0.0828 0.0350 0.0350 0.0529 0.1190 0.0982 0.0872 0.0643 0.0995 0.2804 0.2761 0.4664 0.3994 0.3503 0.4789 1.2103 0.4938 0.3908 0.5245 1.5569 1.6742 1.0417 1.6953 2.5454 2.4366 3.7804 1.6222 1.8037 0.7746 1.5860 1.6943 1.9791 1.9998 0.6726 0.6937 0.7235 0.7560 0.9041 1.2038 2.8434 1.3286 1.0466 1.1504 1.6072 1.5952 1.1916 1.7458 1.6692 4.3135 1.8027 2.2442 1.2739 1.4851 1.4673 1.3856 1.4899 1.5704 1.5737 1.4845 1.4919 1.3535 1.3414 1.3387 1.3375 1.3444 1.3988 1.3551 1.3540 1.3944 1.3851 12.0354 19.9207 20.7929 5.6063 5.6118 5.6247 5.6294 5.8686 5.8903 6.0872 6.1016 6.2491 6.2538 6.2791 6.2793 6.2912 6.2802 6.2993 6.3096 6.3749 6.4410 1.3938 5.0480 1.2798 6.5907 2.1217 4.0887 3.3147 1.8881 1.1964 0.4787 1.3730 15.7793 3.6595 0.3509 7.4265 9.9498 1.1408 3.1279 5.9562 10.4662 5.5818 2.9954 2.0968 14.8791 21.5700 24.5239 13.2372 1.2246 1.0030 1.6694 21.3896 1.2132 7.2885 34.7992 25.5748 10.5902 104.7872 53.0010 42.1748 10.4958 6.6551 7.9367 89.7729 235.9247 0.5546 15.5548 4.1637 6.4895 15.8864 12.0818 636.3053 279.6443 10.6244 17.5548 24.0938 47.7783 2.0135 212.5642 59.5114 1086.4337 358.1596 348.4264 31.4494 3.0747 2.2738 1.0932 35.7228 31.0703 34.6115 18.7504 14.8247 19.7635 3.7070 3.5343 1.8644 0.1876 1.6074 10.6305 11.2337 16.9554 31.9998 853.9244 747.1127 951.5486 24.0918 21.4561 21.9660 19.4056 11.6868 14.1407 1.4284 0.3762 3.4835 1.6402 45.2908 75.9581 39.3752 72.0527 45.9342 40.1941 0.2140 5.4823 0.02 0.02 0.01 0.03 0.04 -0.06 -0.05 0.01 0.04 0.03 -0.05 -0.01 0.15 0.02 -0.10 -0.01 -0.02 0.09 0.03 0.01 -0.01 0.03 0.03 -0.02 0.03 0.03 -0.04 0.02 0.05 -0.07 -0.08 0.01 0.05 0.01 -0.09 0.02 0.05 0.01 -0.03 0.02 -0.02 0.03 -0.16 0.09 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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 CONF3 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 1690.4389175625 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 -0.0362078443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.968461 0.000000 4.665624 2.973093 0.000000 4.472405 5.064621 3.581955 0.000000 5.009740 3.995252 2.256532 2.885935 0.000000 2.803429 4.663962 4.594917 2.262891 4.187497 0.000000 2.774691 2.753426 2.349863 2.330745 2.395082 2.384050 0.000000 1.765106 1.771528 2.948855 3.607718 3.446186 2.894365 1.370728 0.000000 1.841629 2.699582 5.272224 6.070534 6.041512 4.624250 4.025889 2.681033 0.000000 2.720861 1.836083 4.781926 6.271001 5.521987 5.230013 3.991410 2.673455 1.512988 0.000000 6.089126 4.013094 1.478933 4.635141 2.748681 5.965346 3.741604 4.342623 6.542984 5.841778 0.000000 5.420592 6.458907 5.015300 1.472024 4.157988 2.741622 3.712599 4.889700 7.153578 7.522775 5.978526 0.000000 4.156873 3.082736 1.333649 2.672115 1.218267 3.674832 1.495774 2.493060 5.112476 4.703205 2.422590 4.123105 0.000000 3.142634 4.128696 3.485004 1.343447 3.056244 1.225321 1.465840 2.480975 4.794826 5.099286 4.797184 2.423730 2.527748 0.000000 7.008710 5.336335 2.435010 4.574111 3.241430 6.334726 4.441506 5.327476 7.695791 7.168640 1.518565 5.690621 3.139024 5.128169 0.000000 6.555572 4.088976 2.383647 5.879002 4.136436 6.941194 4.660776 4.895217 6.615564 5.821475 1.515358 7.252920 3.599054 5.861004 2.542346 0.000000 6.665632 7.334526 5.350050 2.377533 4.666854 4.131072 4.664585 5.930050 8.303947 8.603388 6.043246 1.516245 4.705736 3.613488 5.379195 7.321438 0.000000 5.909524 7.046250 5.839311 2.435979 4.431493 3.243190 4.353440 5.478736 7.687006 7.970211 6.726227 1.519787 4.720596 3.117702 6.529149 8.101469 2.540082 0.000000 2.398882 3.681551 6.313419 6.842101 6.905295 5.159021 4.903751 3.598337 1.091270 2.166908 7.582846 7.817030 6.054427 5.520596 8.744498 7.671110 9.057360 8.230422 0.000000 2.423386 3.014526 5.366271 6.354224 6.486689 5.015358 4.390259 3.113306 1.090730 2.169557 6.620990 7.434066 5.433123 5.148018 7.715036 6.526075 8.469104 8.151650 1.782083 0.000000 3.699358 2.396355 5.320830 7.205583 6.301270 6.253252 4.900627 3.610145 2.168088 1.091082 6.226939 8.496336 5.459203 6.078983 7.614805 5.943479 9.507794 9.005245 2.651944 2.444493 0.000000 3.039936 2.421604 5.231743 6.482614 5.551406 5.390095 4.262564 3.059536 2.172630 1.090572 6.232458 7.690336 4.934002 5.305778 7.579954 6.357388 8.855815 7.931037 2.449363 3.077491 1.783500 0.000000 6.315434 4.146044 2.078695 4.913836 2.452464 6.213154 3.963257 4.553359 6.763109 5.897925 1.090891 6.247743 2.538898 5.050583 2.161397 2.157163 6.408152 6.763098 7.742939 6.997088 6.307813 6.106457 0.000000 5.160124 6.621068 5.500848 2.077700 4.936996 2.444329 3.971864 4.951182 6.925499 7.508515 6.610761 1.090963 4.689590 2.559835 6.400716 7.764481 2.155549 2.160952 7.519834 7.136229 8.481364 7.737781 6.973051 0.000000 8.023800 6.149870 3.384659 5.582435 4.027806 7.395882 5.467960 6.311116 8.620357 7.982377 2.144785 6.634841 4.096303 6.180987 1.092958 2.810056 6.209234 7.394526 9.669908 8.638441 8.351553 8.363674 2.505917 7.396896 0.000000 6.935627 5.615312 2.696123 3.903543 2.739724 5.872097 4.215220 5.307250 7.853517 7.403830 2.165962 4.895734 2.923259 4.659058 1.091394 3.485688 4.532242 5.625780 8.859682 7.972889 7.981741 7.716982 2.496388 5.712904 1.772470 0.000000 7.032629 5.544146 2.689807 4.636685 3.927774 6.342526 4.614462 5.455576 7.712285 7.348082 2.157422 5.680170 3.556026 5.196515 1.093349 2.775927 5.256018 6.727523 8.782653 7.589806 7.763736 7.889863 3.066637 6.258331 1.774556 1.778751 0.000000 7.620342 5.071400 3.345728 6.726764 4.806011 7.939332 5.655386 5.941239 7.640956 6.761092 2.140918 8.055765 4.472924 6.821724 2.798599 1.092712 7.999043 8.858697 8.681549 7.558946 6.812294 7.242963 2.508573 8.639307 2.623625 3.799638 3.129947 0.000000 6.153342 3.417646 2.626581 6.203318 4.324281 6.950477 4.610177 4.560154 5.970581 5.025853 2.160954 7.641827 3.720902 5.957872 3.485449 1.091961 7.905810 8.411899 6.986993 5.922234 5.039764 5.544771 2.480315 8.098458 3.802989 4.310035 3.774305 1.773128 0.000000 6.560043 4.326723 2.636578 5.933751 4.696875 6.942850 4.816708 5.014982 6.604757 6.008691 2.159115 7.254199 3.964878 5.918088 2.790621 1.093309 7.247880 8.271301 7.684575 6.345794 6.096599 6.694083 3.066054 7.653989 3.165382 3.780644 2.576935 1.773764 1.778384 0.000000 6.624015 7.173736 5.086884 2.617419 4.882365 4.317611 4.657557 5.854780 8.155285 8.499030 5.780134 2.161223 4.695179 3.749201 5.045795 6.918072 1.092324 3.484177 8.968149 8.181892 9.332956 8.881644 6.318603 2.481875 5.900037 4.355878 4.712887 7.606801 7.557420 6.695925 0.000000 7.102860 7.398952 5.161344 2.634180 4.243337 4.696933 4.800853 6.146163 8.676681 8.792142 5.623823 2.159665 4.515975 3.972086 4.843382 6.988791 1.093426 2.785962 9.473092 8.894543 9.675867 8.990164 5.880219 3.065130 5.561392 3.883964 4.878371 7.557547 7.629618 7.032686 1.778420 0.000000 7.463476 8.355054 6.441707 3.340040 5.686265 4.797265 5.654463 6.882882 9.161672 9.547745 7.119494 2.143269 5.774098 4.485175 6.391646 8.396433 1.092672 2.798348 9.856554 9.328077 10.475877 9.776912 7.469408 2.503756 7.169538 5.522396 6.239999 9.053510 8.995541 8.299171 1.773249 1.773918 0.000000 6.394712 7.116677 5.679009 2.689231 3.984384 3.930771 4.500709 5.712427 8.086976 8.172510 6.366438 2.158035 4.537259 3.524618 6.113778 7.818250 2.775033 1.093390 8.681624 8.595498 9.183484 8.075437 6.275521 3.066221 6.878469 5.134932 6.458277 8.479133 8.166182 8.102059 3.772330 2.573027 3.133652 0.000000 6.770363 8.093676 6.867093 3.384036 5.492294 4.028451 5.391663 6.483464 8.584139 8.960240 7.728005 2.147009 5.788159 4.081850 7.418186 9.107026 2.805043 1.093035 9.073004 9.026949 10.004591 8.918263 7.788961 2.505236 8.252494 6.481679 7.560606 9.846833 9.458212 9.234291 3.800516 3.155960 2.620085 1.774889 0.000000 5.267503 6.660042 5.922928 2.703950 4.484158 2.747707 4.109907 5.050254 7.053876 7.373749 6.934538 2.167681 4.712314 2.895425 6.970095 8.254845 3.485135 1.091519 7.494714 7.615165 8.441092 7.243982 6.907629 2.497567 7.875917 6.141372 7.213943 9.071720 8.425732 8.466244 4.311119 3.778876 3.798745 1.778400 1.771865 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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0.3780900 0.2848445 0.1746400 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= 1.38D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.60D-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 -1565.74523975749 -1565.74523976 1 1.561411079997e+03 -7.073079254655e+03 2.255506975901e+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. PT595.400S 2022-12-14T22:30:04.000 -88.87844 -88.87770 -19.17786 -19.16968 -19.12734 -19.12015 -10.32394 -10.31703 -10.27068 -10.23443 -10.23238 -10.21439 -10.21202 -10.20497 -10.15828 -10.15781 -10.15736 -10.15667 -7.96388 -7.96370 -5.92757 -5.92749 -5.92356 -5.92349 -5.91835 -5.91791 -1.12178 -1.11088 -1.03448 -1.02681 -0.88858 -0.82625 -0.79952 -0.78925 -0.76308 -0.72754 -0.69365 -0.69238 -0.65773 -0.63733 -0.61170 -0.57315 -0.56452 -0.55490 -0.54060 -0.49993 -0.49492 -0.48652 -0.48347 -0.47379 -0.46895 -0.45144 -0.44476 -0.43561 -0.42063 -0.41428 -0.40445 -0.40325 -0.39904 -0.39746 -0.38913 -0.38691 -0.37687 -0.37131 -0.36328 -0.36157 -0.36028 -0.35575 -0.34065 -0.33797 -0.33027 -0.31765 -0.31068 -0.30425 -0.28769 -0.25819 -0.23921 -0.06740 -0.02349 -0.01289 0.00525 0.01673 0.01859 0.02197 0.02345 0.02754 0.03602 0.03884 0.04102 0.04539 0.04601 0.05176 0.05785 0.05837 0.06199 0.06634 0.06747 0.07277 0.07408 0.07694 0.08174 0.08446 0.08785 0.09131 0.09524 0.09736 0.09988 0.10443 0.10995 0.11185 0.11477 0.11830 0.11993 0.12080 0.12870 0.13013 0.13201 0.13631 0.13831 0.13960 0.14338 0.15166 0.15547 0.16238 0.16484 0.16836 0.17140 0.17632 0.18078 0.18220 0.18468 0.18861 0.19159 0.19612 0.20169 0.20638 0.20934 0.21426 0.21645 0.21804 0.22346 0.23036 0.23089 0.23506 0.23668 0.23944 0.24134 0.24767 0.25031 0.25089 0.25541 0.26179 0.26319 0.26979 0.27084 0.27582 0.27784 0.28158 0.28650 0.28954 0.29333 0.29799 0.30021 0.30266 0.30670 0.31223 0.31716 0.32166 0.32392 0.32815 0.33204 0.34617 0.35051 0.35468 0.35775 0.35977 0.36558 0.36722 0.37728 0.37846 0.38766 0.39191 0.39622 0.40416 0.40899 0.41291 0.42138 0.42483 0.43529 0.43671 0.44842 0.45598 0.46155 0.46706 0.47603 0.48140 0.48769 0.49514 0.50981 0.51883 0.52835 0.53712 0.54077 0.54681 0.55196 0.56253 0.56523 0.57190 0.57696 0.57780 0.58118 0.59189 0.59817 0.62202 0.62646 0.63501 0.64028 0.64602 0.65009 0.65726 0.66320 0.66547 0.66893 0.67573 0.68154 0.68529 0.69028 0.69443 0.70016 0.70349 0.71118 0.71849 0.72583 0.72902 0.73005 0.73391 0.73984 0.74788 0.75319 0.76038 0.77378 0.77868 0.78038 0.78708 0.79767 0.80030 0.80852 0.83905 0.84517 0.85202 0.86265 0.87031 0.88047 0.89206 0.90150 0.91950 0.93003 0.93810 0.95247 0.95728 0.96445 0.98366 0.99807 1.01866 1.02900 1.04063 1.04185 1.05037 1.06521 1.07652 1.08115 1.09972 1.11746 1.12447 1.13105 1.14535 1.15641 1.16422 1.18245 1.18454 1.20274 1.21929 1.22230 1.23900 1.24546 1.26455 1.27979 1.29607 1.30395 1.31677 1.33164 1.33857 1.34546 1.37013 1.39105 1.40765 1.43078 1.43445 1.44908 1.45685 1.46137 1.46632 1.46960 1.47467 1.47999 1.48959 1.50410 1.51778 1.52926 1.54829 1.55198 1.55879 1.56250 1.56376 1.57727 1.57972 1.58274 1.58415 1.58970 1.59120 1.60112 1.60766 1.61806 1.62600 1.63870 1.64828 1.65635 1.66333 1.67779 1.68220 1.69234 1.69471 1.70173 1.70738 1.71318 1.72828 1.73825 1.74796 1.76817 1.78196 1.78512 1.78981 1.79880 1.81000 1.81577 1.82240 1.82808 1.84377 1.86406 1.86918 1.88098 1.90306 1.92215 1.92748 1.93862 1.95601 1.96095 1.96925 1.97759 2.00556 2.01819 2.02277 2.03278 2.05244 2.06489 2.07462 2.08145 2.08979 2.11901 2.13612 2.14437 2.15062 2.16490 2.16868 2.17206 2.19647 2.23427 2.25907 2.27509 2.28631 2.29744 2.31270 2.32556 2.36918 2.37719 2.38125 2.39058 2.42766 2.47348 2.47570 2.49038 2.50853 2.50902 2.51586 2.52559 2.53024 2.53426 2.53713 2.53793 2.53891 2.56616 2.57380 2.58567 2.59038 2.59529 2.61543 2.63444 2.64348 2.65526 2.66708 2.67027 2.68412 2.68758 2.70610 2.72138 2.72701 2.73336 2.75200 2.76062 2.76703 2.79126 2.81621 2.82277 2.82551 2.86298 2.87286 2.88232 2.90209 2.91839 2.92892 2.94680 2.95840 2.97035 2.97451 2.99250 3.02397 3.03482 3.06811 3.08728 3.09857 3.12423 3.15138 3.15651 3.17075 3.18867 3.22828 3.25375 3.25803 3.28301 3.29226 3.30975 3.35808 3.37021 3.40890 3.42124 3.44839 3.59246 3.60178 3.66409 3.68885 3.75997 3.79198 3.79334 3.80555 3.80631 3.80714 3.84606 3.84815 3.85917 3.85940 3.98958 4.00036 4.08828 4.09990 4.11297 4.13087 4.17279 4.19501 4.26446 4.32366 4.34210 5.04954 5.07259 5.10277 5.13451 5.23469 5.24370 5.35076 5.39091 5.60535 5.67462 5.88152 5.89730 7.93504 8.02414 17.30949 17.31437 17.43234 17.46451 17.51000 17.52299 23.52201 23.81584 23.81874 23.82965 23.83748 23.85558 23.88326 23.97419 23.98199 23.98697 23.98994 24.07099 49.90339 49.91635 50.00211 50.02734 189.10238 189.20918 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 -0.279038 -0.360816 0.105116 0.039725 -0.332648 -0.316345 1.055667 0.824343 -0.420008 -0.261092 -0.035964 -0.072626 -0.871549 -0.512270 -0.385642 -0.604931 -0.593325 -0.314751 0.234589 0.246223 0.232440 0.240637 0.191602 0.185397 0.169462 0.166981 0.165044 0.173051 0.163004 0.170027 0.164674 0.167212 0.170637 0.163238 0.167875 0.164064 -0.00000 -5.4027 2.0091 -2.0082 6.1040 -81.3999 -115.0698 -128.0388 6.0480 -4.9905 -2.9318 26.7696 -6.9003 -19.8693 6.0480 -4.9905 -2.9318 -60.0113 93.0744 -12.0441 -21.8648 -72.7420 -7.5965 -4.8625 -6.9280 0.2873 -6.9442 -3766.1717 -3189.6394 -456.1365 61.9659 -34.9700 67.2124 10.0207 -16.2753 -9.2359 -1205.9135 -834.0580 -656.4569 19.1840 1.9907 -2.0855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction isoprothiolane CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.7452398 RMSD=2.989e-09 Dipole=-1.4986578,1.7577606,-0.6568397 Quadrupole=17.0376697,-2.8975402,-14.1401296,-8.2892017,-6.3633267,0.7410708 PG=C01 [X(C12H18O4S2)] 0 -2.8984854063 -1.2087850312 -0.1095354086 0 -2.2449167154 1.6252992782 0.4842462502 0 0.6570183822 1.8121094532 -0.1347524212 0 1.5504190159 -1.6558588557 -0.2084423418 0 1.4534727463 0.5974042138 1.5921206279 0 -0.4887643656 -2.6367375507 -0.2253421613 0 -0.2973146992 -0.3042142488 0.2289467128 0 -1.6361828153 -0.0126321002 0.1928068749 0 -4.291569363 -0.0061413762 -0.1770852029 0 -3.9842178889 1.1200118533 0.7854364491 0 1.5278000629 2.961857502 0.1924488017 0 2.2266263645 -2.9407678364 -0.4505342244 0 0.7006380483 0.7299799084 0.6435231145 0 0.2136666921 -1.6440622249 -0.0750134847 0 2.906190745 2.7088326187 -0.3924065467 0 0.8300079624 4.1761256394 -0.3862992215 0 3.5473301803 -2.5843312192 -1.1045157332 0 2.3813873974 -3.6754056912 0.8708701987 0 -5.1936543553 -0.5474562795 0.1129004806 0 -4.3955677127 0.352781799 -1.2018046781 0 -4.610079581 1.9937216696 0.5973197437 0 -4.0889072404 0.8106230786 1.8259491499 0 1.5749347227 3.0269398523 1.2803763321 0 1.6024548836 -3.5131539977 -1.1382720328 0 3.5601676527 3.5519937967 -0.1558656334 0 3.3485643173 1.8012013742 0.0219021642 0 2.845164025 2.6110464292 -1.4796620819 0 1.41998232 5.0695166134 -0.1676602586 0 -0.1626590755 4.3005704197 0.0513131059 0 0.7305101895 4.0837175292 -1.4711428258 0 3.3847298697 -2.0376657156 -2.0361217298 0 4.155924718 -1.9703447149 -0.4350274561 0 4.0987019926 -3.4999521779 -1.3315823582 0 2.9815160674 -3.0822328863 1.5662067482 0 2.8884331889 -4.628487327 0.6997975839 0 1.4097907681 -3.8785710564 1.3248945458 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:-2.8985,-1.2088,-.1095;-2.2449,1.6253,.4842;.657,1.8121,-.1348;1.5504,-1.6559,-.2084;1.4535,.5974,1.5921;-.4888,-2.6367,-.2253;-.2973,-.3042,.2289;-1.6362,-.0126,.1928;-4.2916,-.0061,-.1771;-3.9842,1.12,.7854;1.5278,2.9619,.1924;2.2266,-2.9408,-.4505;.7006,.73,.6435;.2137,-1.6441,-.075;2.9062,2.7088,-.3924;.83,4.1761,-.3863;3.5473,-2.5843,-1.1045;2.3814,-3.6754,.8709;-5.1937,-.5475,.1129;-4.3956,.3528,-1.2018;-4.6101,1.9937,.5973;-4.0889,.8106,1.8259;1.5749,3.0269,1.2804;1.6025,-3.5132,-1.1383;3.5602,3.552,-.1559;3.3486,1.8012,.0219;2.8452,2.611,-1.4797;1.42,5.0695,-.1677;-.1627,4.3006,.0513;.7305,4.0837,-1.4711;3.3847,-2.0377,-2.0361;4.1559,-1.9703,-.435;4.0987,-3.5,-1.3316;2.9815,-3.0822,1.5662;2.8884,-4.6285,.6998;1.4098,-3.8786,1.3249; 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 CONF3 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 1690.4389175625 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 -0.0362078443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.968461 0.000000 4.665624 2.973093 0.000000 4.472405 5.064621 3.581955 0.000000 5.009740 3.995252 2.256532 2.885935 0.000000 2.803429 4.663962 4.594917 2.262891 4.187497 0.000000 2.774691 2.753426 2.349863 2.330745 2.395082 2.384050 0.000000 1.765106 1.771528 2.948855 3.607718 3.446186 2.894365 1.370728 0.000000 1.841629 2.699582 5.272224 6.070534 6.041512 4.624250 4.025889 2.681033 0.000000 2.720861 1.836083 4.781926 6.271001 5.521987 5.230013 3.991410 2.673455 1.512988 0.000000 6.089126 4.013094 1.478933 4.635141 2.748681 5.965346 3.741604 4.342623 6.542984 5.841778 0.000000 5.420592 6.458907 5.015300 1.472024 4.157988 2.741622 3.712599 4.889700 7.153578 7.522775 5.978526 0.000000 4.156873 3.082736 1.333649 2.672115 1.218267 3.674832 1.495774 2.493060 5.112476 4.703205 2.422590 4.123105 0.000000 3.142634 4.128696 3.485004 1.343447 3.056244 1.225321 1.465840 2.480975 4.794826 5.099286 4.797184 2.423730 2.527748 0.000000 7.008710 5.336335 2.435010 4.574111 3.241430 6.334726 4.441506 5.327476 7.695791 7.168640 1.518565 5.690621 3.139024 5.128169 0.000000 6.555572 4.088976 2.383647 5.879002 4.136436 6.941194 4.660776 4.895217 6.615564 5.821475 1.515358 7.252920 3.599054 5.861004 2.542346 0.000000 6.665632 7.334526 5.350050 2.377533 4.666854 4.131072 4.664585 5.930050 8.303947 8.603388 6.043246 1.516245 4.705736 3.613488 5.379195 7.321438 0.000000 5.909524 7.046250 5.839311 2.435979 4.431493 3.243190 4.353440 5.478736 7.687006 7.970211 6.726227 1.519787 4.720596 3.117702 6.529149 8.101469 2.540082 0.000000 2.398882 3.681551 6.313419 6.842101 6.905295 5.159021 4.903751 3.598337 1.091270 2.166908 7.582846 7.817030 6.054427 5.520596 8.744498 7.671110 9.057360 8.230422 0.000000 2.423386 3.014526 5.366271 6.354224 6.486689 5.015358 4.390259 3.113306 1.090730 2.169557 6.620990 7.434066 5.433123 5.148018 7.715036 6.526075 8.469104 8.151650 1.782083 0.000000 3.699358 2.396355 5.320830 7.205583 6.301270 6.253252 4.900627 3.610145 2.168088 1.091082 6.226939 8.496336 5.459203 6.078983 7.614805 5.943479 9.507794 9.005245 2.651944 2.444493 0.000000 3.039936 2.421604 5.231743 6.482614 5.551406 5.390095 4.262564 3.059536 2.172630 1.090572 6.232458 7.690336 4.934002 5.305778 7.579954 6.357388 8.855815 7.931037 2.449363 3.077491 1.783500 0.000000 6.315434 4.146044 2.078695 4.913836 2.452464 6.213154 3.963257 4.553359 6.763109 5.897925 1.090891 6.247743 2.538898 5.050583 2.161397 2.157163 6.408152 6.763098 7.742939 6.997088 6.307813 6.106457 0.000000 5.160124 6.621068 5.500848 2.077700 4.936996 2.444329 3.971864 4.951182 6.925499 7.508515 6.610761 1.090963 4.689590 2.559835 6.400716 7.764481 2.155549 2.160952 7.519834 7.136229 8.481364 7.737781 6.973051 0.000000 8.023800 6.149870 3.384659 5.582435 4.027806 7.395882 5.467960 6.311116 8.620357 7.982377 2.144785 6.634841 4.096303 6.180987 1.092958 2.810056 6.209234 7.394526 9.669908 8.638441 8.351553 8.363674 2.505917 7.396896 0.000000 6.935627 5.615312 2.696123 3.903543 2.739724 5.872097 4.215220 5.307250 7.853517 7.403830 2.165962 4.895734 2.923259 4.659058 1.091394 3.485688 4.532242 5.625780 8.859682 7.972889 7.981741 7.716982 2.496388 5.712904 1.772470 0.000000 7.032629 5.544146 2.689807 4.636685 3.927774 6.342526 4.614462 5.455576 7.712285 7.348082 2.157422 5.680170 3.556026 5.196515 1.093349 2.775927 5.256018 6.727523 8.782653 7.589806 7.763736 7.889863 3.066637 6.258331 1.774556 1.778751 0.000000 7.620342 5.071400 3.345728 6.726764 4.806011 7.939332 5.655386 5.941239 7.640956 6.761092 2.140918 8.055765 4.472924 6.821724 2.798599 1.092712 7.999043 8.858697 8.681549 7.558946 6.812294 7.242963 2.508573 8.639307 2.623625 3.799638 3.129947 0.000000 6.153342 3.417646 2.626581 6.203318 4.324281 6.950477 4.610177 4.560154 5.970581 5.025853 2.160954 7.641827 3.720902 5.957872 3.485449 1.091961 7.905810 8.411899 6.986993 5.922234 5.039764 5.544771 2.480315 8.098458 3.802989 4.310035 3.774305 1.773128 0.000000 6.560043 4.326723 2.636578 5.933751 4.696875 6.942850 4.816708 5.014982 6.604757 6.008691 2.159115 7.254199 3.964878 5.918088 2.790621 1.093309 7.247880 8.271301 7.684575 6.345794 6.096599 6.694083 3.066054 7.653989 3.165382 3.780644 2.576935 1.773764 1.778384 0.000000 6.624015 7.173736 5.086884 2.617419 4.882365 4.317611 4.657557 5.854780 8.155285 8.499030 5.780134 2.161223 4.695179 3.749201 5.045795 6.918072 1.092324 3.484177 8.968149 8.181892 9.332956 8.881644 6.318603 2.481875 5.900037 4.355878 4.712887 7.606801 7.557420 6.695925 0.000000 7.102860 7.398952 5.161344 2.634180 4.243337 4.696933 4.800853 6.146163 8.676681 8.792142 5.623823 2.159665 4.515975 3.972086 4.843382 6.988791 1.093426 2.785962 9.473092 8.894543 9.675867 8.990164 5.880219 3.065130 5.561392 3.883964 4.878371 7.557547 7.629618 7.032686 1.778420 0.000000 7.463476 8.355054 6.441707 3.340040 5.686265 4.797265 5.654463 6.882882 9.161672 9.547745 7.119494 2.143269 5.774098 4.485175 6.391646 8.396433 1.092672 2.798348 9.856554 9.328077 10.475877 9.776912 7.469408 2.503756 7.169538 5.522396 6.239999 9.053510 8.995541 8.299171 1.773249 1.773918 0.000000 6.394712 7.116677 5.679009 2.689231 3.984384 3.930771 4.500709 5.712427 8.086976 8.172510 6.366438 2.158035 4.537259 3.524618 6.113778 7.818250 2.775033 1.093390 8.681624 8.595498 9.183484 8.075437 6.275521 3.066221 6.878469 5.134932 6.458277 8.479133 8.166182 8.102059 3.772330 2.573027 3.133652 0.000000 6.770363 8.093676 6.867093 3.384036 5.492294 4.028451 5.391663 6.483464 8.584139 8.960240 7.728005 2.147009 5.788159 4.081850 7.418186 9.107026 2.805043 1.093035 9.073004 9.026949 10.004591 8.918263 7.788961 2.505236 8.252494 6.481679 7.560606 9.846833 9.458212 9.234291 3.800516 3.155960 2.620085 1.774889 0.000000 5.267503 6.660042 5.922928 2.703950 4.484158 2.747707 4.109907 5.050254 7.053876 7.373749 6.934538 2.167681 4.712314 2.895425 6.970095 8.254845 3.485135 1.091519 7.494714 7.615165 8.441092 7.243982 6.907629 2.497567 7.875917 6.141372 7.213943 9.071720 8.425732 8.466244 4.311119 3.778876 3.798745 1.778400 1.771865 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:-1.814,-2.4245,-.3283;-2.6831,.3597,.2234;-.2186,1.9588,-.2329;2.2722,-.6144,-.1593;.9619,1.2888,1.5697;.9883,-2.4747,-.2661;-.0254,-.3542,.1338;-1.3284,-.7622,.0128;-3.6116,-2.0671,-.5089;-3.9618,-.9404,.4382;-.0513,3.3872,.1118;3.5081,-1.3962,-.3266;.3037,1.0362,.5762;1.0983,-1.2652,-.1032;1.3065,3.8509,-.3858;-1.2189,4.1005,-.5394;4.5195,-.4309,-.9133;3.9209,-1.9641,1.0213;-4.1455,-2.9847,-.2563;-3.8138,-1.802,-1.5474;-4.9238,-.4893,.1904;-3.9661,-1.2656,1.4791;-.1116,3.4624,1.1984;3.2928,-2.1993,-1.033;1.4427,4.9061,-.1355;2.1117,3.2786,.0782;1.3709,3.7405,-1.4716;-1.1618,5.1678,-.312;-2.1693,3.7163,-.1631;-1.1907,3.9758,-1.6252;4.168,-.0319,-1.8675;4.702,.4007,-.2273;5.464,-.9534,-1.083;4.1046,-1.1549,1.7333;4.8419,-2.5414,.906;3.1494,-2.6229,1.4242; 0.3780900 0.2848445 0.1746400 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= 1.38D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.60D-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 -1565.74523975749 -1565.74523976 1 1.561411079997e+03 -7.073079254655e+03 2.255506975901e+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 4.2022 295.05 0.3983 0.000 77 78 0.68563 77 79 -0.11317 -1565.59081257 2 Singlet-A 4.4639 277.75 0.0658 0.000 76 78 0.68665 3 Singlet-A 4.8228 257.08 0.0105 0.000 75 78 0.67506 77 79 0.10957 4 Singlet-A 4.8935 253.36 0.0987 0.000 75 78 -0.11806 77 78 0.10416 77 79 0.67074 5 Singlet-A 5.1577 240.39 0.0117 0.000 77 80 0.67894 77 81 0.10285 6 Singlet-A 5.4045 229.41 0.0074 0.000 72 78 0.10073 74 78 0.42073 74 79 -0.10510 75 79 0.11696 76 79 -0.36712 76 80 0.34555 7 Singlet-A 5.4116 229.11 0.0156 0.000 72 78 0.11352 74 78 0.46069 74 79 -0.11845 75 79 0.12816 76 79 0.32294 76 80 -0.32471 8 Singlet-A 5.7184 216.82 0.0133 0.000 76 79 0.49953 76 80 0.48576 9 Singlet-A 5.8505 211.92 0.0039 0.000 71 78 0.14783 72 78 0.24302 73 78 0.61300 74 78 -0.10934 75 79 0.12694 10 Singlet-A 5.8667 211.33 0.0158 0.000 77 80 -0.11458 77 81 0.65815 77 82 0.17436 PT20860.800S 2022-12-14T22:44:39.000 -88.87844 -88.87770 -19.17786 -19.16968 -19.12734 -19.12015 -10.32394 -10.31703 -10.27068 -10.23443 -10.23238 -10.21439 -10.21202 -10.20497 -10.15828 -10.15781 -10.15736 -10.15667 -7.96388 -7.96370 -5.92757 -5.92749 -5.92356 -5.92349 -5.91835 -5.91791 -1.12178 -1.11088 -1.03448 -1.02681 -0.88858 -0.82625 -0.79952 -0.78925 -0.76308 -0.72754 -0.69365 -0.69238 -0.65773 -0.63733 -0.61170 -0.57315 -0.56452 -0.55490 -0.54060 -0.49993 -0.49492 -0.48652 -0.48347 -0.47379 -0.46895 -0.45144 -0.44476 -0.43561 -0.42063 -0.41428 -0.40445 -0.40325 -0.39904 -0.39746 -0.38913 -0.38691 -0.37687 -0.37131 -0.36328 -0.36157 -0.36028 -0.35575 -0.34065 -0.33797 -0.33027 -0.31765 -0.31068 -0.30425 -0.28769 -0.25819 -0.23921 -0.06740 -0.02349 -0.01289 0.00525 0.01673 0.01859 0.02197 0.02345 0.02754 0.03602 0.03884 0.04102 0.04539 0.04601 0.05176 0.05785 0.05837 0.06199 0.06634 0.06747 0.07277 0.07408 0.07694 0.08174 0.08446 0.08785 0.09131 0.09524 0.09736 0.09988 0.10443 0.10995 0.11185 0.11477 0.11830 0.11993 0.12080 0.12870 0.13013 0.13201 0.13631 0.13831 0.13960 0.14338 0.15166 0.15547 0.16238 0.16484 0.16836 0.17140 0.17632 0.18078 0.18220 0.18468 0.18861 0.19159 0.19612 0.20169 0.20638 0.20934 0.21426 0.21645 0.21804 0.22346 0.23036 0.23089 0.23506 0.23668 0.23944 0.24134 0.24767 0.25031 0.25089 0.25541 0.26179 0.26319 0.26979 0.27084 0.27582 0.27784 0.28158 0.28650 0.28954 0.29333 0.29799 0.30021 0.30266 0.30670 0.31223 0.31716 0.32166 0.32392 0.32815 0.33204 0.34617 0.35051 0.35468 0.35775 0.35977 0.36558 0.36722 0.37728 0.37846 0.38766 0.39191 0.39622 0.40416 0.40899 0.41291 0.42138 0.42483 0.43529 0.43671 0.44842 0.45598 0.46155 0.46706 0.47603 0.48140 0.48769 0.49514 0.50981 0.51883 0.52835 0.53712 0.54077 0.54681 0.55196 0.56253 0.56523 0.57190 0.57696 0.57780 0.58118 0.59189 0.59817 0.62202 0.62646 0.63501 0.64028 0.64602 0.65009 0.65726 0.66320 0.66547 0.66893 0.67573 0.68154 0.68529 0.69028 0.69443 0.70016 0.70349 0.71118 0.71849 0.72583 0.72902 0.73005 0.73391 0.73984 0.74788 0.75319 0.76038 0.77378 0.77868 0.78038 0.78708 0.79767 0.80030 0.80852 0.83905 0.84517 0.85202 0.86265 0.87031 0.88047 0.89206 0.90150 0.91950 0.93003 0.93810 0.95247 0.95728 0.96445 0.98366 0.99807 1.01866 1.02900 1.04063 1.04185 1.05037 1.06521 1.07652 1.08115 1.09972 1.11746 1.12447 1.13105 1.14535 1.15641 1.16422 1.18245 1.18454 1.20274 1.21929 1.22230 1.23900 1.24546 1.26455 1.27979 1.29607 1.30395 1.31677 1.33164 1.33857 1.34546 1.37013 1.39105 1.40765 1.43078 1.43445 1.44908 1.45685 1.46137 1.46632 1.46960 1.47467 1.47999 1.48959 1.50410 1.51778 1.52926 1.54829 1.55198 1.55879 1.56250 1.56376 1.57727 1.57972 1.58274 1.58415 1.58970 1.59120 1.60112 1.60766 1.61806 1.62600 1.63870 1.64828 1.65635 1.66333 1.67779 1.68220 1.69234 1.69471 1.70173 1.70738 1.71318 1.72828 1.73825 1.74796 1.76817 1.78196 1.78512 1.78981 1.79880 1.81000 1.81577 1.82240 1.82808 1.84377 1.86406 1.86918 1.88098 1.90306 1.92215 1.92748 1.93862 1.95601 1.96095 1.96925 1.97759 2.00556 2.01819 2.02277 2.03278 2.05244 2.06489 2.07462 2.08145 2.08979 2.11901 2.13612 2.14437 2.15062 2.16490 2.16868 2.17206 2.19647 2.23427 2.25907 2.27509 2.28631 2.29744 2.31270 2.32556 2.36918 2.37719 2.38125 2.39058 2.42766 2.47348 2.47570 2.49038 2.50853 2.50902 2.51586 2.52559 2.53024 2.53426 2.53713 2.53793 2.53891 2.56616 2.57380 2.58567 2.59038 2.59529 2.61543 2.63444 2.64348 2.65526 2.66708 2.67027 2.68412 2.68758 2.70610 2.72138 2.72701 2.73336 2.75200 2.76062 2.76703 2.79126 2.81621 2.82277 2.82551 2.86298 2.87286 2.88232 2.90209 2.91839 2.92892 2.94680 2.95840 2.97035 2.97451 2.99250 3.02397 3.03482 3.06811 3.08728 3.09857 3.12423 3.15138 3.15651 3.17075 3.18867 3.22828 3.25375 3.25803 3.28301 3.29226 3.30975 3.35808 3.37021 3.40890 3.42124 3.44839 3.59246 3.60178 3.66409 3.68885 3.75997 3.79198 3.79334 3.80555 3.80631 3.80714 3.84606 3.84815 3.85917 3.85940 3.98958 4.00036 4.08828 4.09990 4.11297 4.13087 4.17279 4.19501 4.26446 4.32366 4.34210 5.04954 5.07259 5.10277 5.13451 5.23469 5.24370 5.35076 5.39091 5.60535 5.67462 5.88152 5.89730 7.93504 8.02414 17.30949 17.31437 17.43234 17.46451 17.51000 17.52299 23.52201 23.81584 23.81874 23.82965 23.83748 23.85558 23.88326 23.97419 23.98199 23.98697 23.98994 24.07099 49.90339 49.91635 50.00211 50.02734 189.10238 189.20918 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 -0.279038 -0.360816 0.105116 0.039725 -0.332648 -0.316345 1.055667 0.824343 -0.420008 -0.261092 -0.035964 -0.072626 -0.871549 -0.512270 -0.385642 -0.604931 -0.593325 -0.314751 0.234589 0.246223 0.232440 0.240637 0.191602 0.185397 0.169462 0.166981 0.165044 0.173051 0.163004 0.170027 0.164674 0.167212 0.170637 0.163238 0.167875 0.164064 -0.00000 -5.4027 2.0091 -2.0082 6.1040 -81.3999 -115.0698 -128.0388 6.0480 -4.9905 -2.9318 26.7696 -6.9003 -19.8693 6.0480 -4.9905 -2.9318 -60.0113 93.0744 -12.0441 -21.8648 -72.7420 -7.5965 -4.8625 -6.9280 0.2873 -6.9442 -3766.1717 -3189.6394 -456.1365 61.9659 -34.9700 67.2124 10.0207 -16.2753 -9.2359 -1205.9135 -834.0580 -656.4569 19.1840 1.9907 -2.0855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-12-14T00:00:00.000 0 Electronicspectrum isoprothiolane CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.7452398 RMSD=2.705e-09 PG=C01 [X(C12H18O4S2)] 0 -2.8984854063 -1.2087850312 -0.1095354086 0 -2.2449167154 1.6252992782 0.4842462502 0 0.6570183822 1.8121094532 -0.1347524212 0 1.5504190159 -1.6558588557 -0.2084423418 0 1.4534727463 0.5974042138 1.5921206279 0 -0.4887643656 -2.6367375507 -0.2253421613 0 -0.2973146992 -0.3042142488 0.2289467128 0 -1.6361828153 -0.0126321002 0.1928068749 0 -4.291569363 -0.0061413762 -0.1770852029 0 -3.9842178889 1.1200118533 0.7854364491 0 1.5278000629 2.961857502 0.1924488017 0 2.2266263645 -2.9407678364 -0.4505342244 0 0.7006380483 0.7299799084 0.6435231145 0 0.2136666921 -1.6440622249 -0.0750134847 0 2.906190745 2.7088326187 -0.3924065467 0 0.8300079624 4.1761256394 -0.3862992215 0 3.5473301803 -2.5843312192 -1.1045157332 0 2.3813873974 -3.6754056912 0.8708701987 0 -5.1936543553 -0.5474562795 0.1129004806 0 -4.3955677127 0.352781799 -1.2018046781 0 -4.610079581 1.9937216696 0.5973197437 0 -4.0889072404 0.8106230786 1.8259491499 0 1.5749347227 3.0269398523 1.2803763321 0 1.6024548836 -3.5131539977 -1.1382720328 0 3.5601676527 3.5519937967 -0.1558656334 0 3.3485643173 1.8012013742 0.0219021642 0 2.845164025 2.6110464292 -1.4796620819 0 1.41998232 5.0695166134 -0.1676602586 0 -0.1626590755 4.3005704197 0.0513131059 0 0.7305101895 4.0837175292 -1.4711428258 0 3.3847298697 -2.0376657156 -2.0361217298 0 4.155924718 -1.9703447149 -0.4350274561 0 4.0987019926 -3.4999521779 -1.3315823582 0 2.9815160674 -3.0822328863 1.5662067482 0 2.8884331889 -4.628487327 0.6997975839 0 1.4097907681 -3.8785710564 1.3248945458 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:-2.8985,-1.2088,-.1095;-2.2449,1.6253,.4842;.657,1.8121,-.1348;1.5504,-1.6559,-.2084;1.4535,.5974,1.5921;-.4888,-2.6367,-.2253;-.2973,-.3042,.2289;-1.6362,-.0126,.1928;-4.2916,-.0061,-.1771;-3.9842,1.12,.7854;1.5278,2.9619,.1924;2.2266,-2.9408,-.4505;.7006,.73,.6435;.2137,-1.6441,-.075;2.9062,2.7088,-.3924;.83,4.1761,-.3863;3.5473,-2.5843,-1.1045;2.3814,-3.6754,.8709;-5.1937,-.5475,.1129;-4.3956,.3528,-1.2018;-4.6101,1.9937,.5973;-4.0889,.8106,1.8259;1.5749,3.0269,1.2804;1.6025,-3.5132,-1.1383;3.5602,3.552,-.1559;3.3486,1.8012,.0219;2.8452,2.611,-1.4797;1.42,5.0695,-.1677;-.1627,4.3006,.0513;.7305,4.0837,-1.4711;3.3847,-2.0377,-2.0361;4.1559,-1.9703,-.435;4.0987,-3.5,-1.3316;2.9815,-3.0822,1.5662;2.8884,-4.6285,.6998;1.4098,-3.8786,1.3249; 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 CONF3 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 1690.4389175625 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 -0.0362078443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.968461 0.000000 4.665624 2.973093 0.000000 4.472405 5.064621 3.581955 0.000000 5.009740 3.995252 2.256532 2.885935 0.000000 2.803429 4.663962 4.594917 2.262891 4.187497 0.000000 2.774691 2.753426 2.349863 2.330745 2.395082 2.384050 0.000000 1.765106 1.771528 2.948855 3.607718 3.446186 2.894365 1.370728 0.000000 1.841629 2.699582 5.272224 6.070534 6.041512 4.624250 4.025889 2.681033 0.000000 2.720861 1.836083 4.781926 6.271001 5.521987 5.230013 3.991410 2.673455 1.512988 0.000000 6.089126 4.013094 1.478933 4.635141 2.748681 5.965346 3.741604 4.342623 6.542984 5.841778 0.000000 5.420592 6.458907 5.015300 1.472024 4.157988 2.741622 3.712599 4.889700 7.153578 7.522775 5.978526 0.000000 4.156873 3.082736 1.333649 2.672115 1.218267 3.674832 1.495774 2.493060 5.112476 4.703205 2.422590 4.123105 0.000000 3.142634 4.128696 3.485004 1.343447 3.056244 1.225321 1.465840 2.480975 4.794826 5.099286 4.797184 2.423730 2.527748 0.000000 7.008710 5.336335 2.435010 4.574111 3.241430 6.334726 4.441506 5.327476 7.695791 7.168640 1.518565 5.690621 3.139024 5.128169 0.000000 6.555572 4.088976 2.383647 5.879002 4.136436 6.941194 4.660776 4.895217 6.615564 5.821475 1.515358 7.252920 3.599054 5.861004 2.542346 0.000000 6.665632 7.334526 5.350050 2.377533 4.666854 4.131072 4.664585 5.930050 8.303947 8.603388 6.043246 1.516245 4.705736 3.613488 5.379195 7.321438 0.000000 5.909524 7.046250 5.839311 2.435979 4.431493 3.243190 4.353440 5.478736 7.687006 7.970211 6.726227 1.519787 4.720596 3.117702 6.529149 8.101469 2.540082 0.000000 2.398882 3.681551 6.313419 6.842101 6.905295 5.159021 4.903751 3.598337 1.091270 2.166908 7.582846 7.817030 6.054427 5.520596 8.744498 7.671110 9.057360 8.230422 0.000000 2.423386 3.014526 5.366271 6.354224 6.486689 5.015358 4.390259 3.113306 1.090730 2.169557 6.620990 7.434066 5.433123 5.148018 7.715036 6.526075 8.469104 8.151650 1.782083 0.000000 3.699358 2.396355 5.320830 7.205583 6.301270 6.253252 4.900627 3.610145 2.168088 1.091082 6.226939 8.496336 5.459203 6.078983 7.614805 5.943479 9.507794 9.005245 2.651944 2.444493 0.000000 3.039936 2.421604 5.231743 6.482614 5.551406 5.390095 4.262564 3.059536 2.172630 1.090572 6.232458 7.690336 4.934002 5.305778 7.579954 6.357388 8.855815 7.931037 2.449363 3.077491 1.783500 0.000000 6.315434 4.146044 2.078695 4.913836 2.452464 6.213154 3.963257 4.553359 6.763109 5.897925 1.090891 6.247743 2.538898 5.050583 2.161397 2.157163 6.408152 6.763098 7.742939 6.997088 6.307813 6.106457 0.000000 5.160124 6.621068 5.500848 2.077700 4.936996 2.444329 3.971864 4.951182 6.925499 7.508515 6.610761 1.090963 4.689590 2.559835 6.400716 7.764481 2.155549 2.160952 7.519834 7.136229 8.481364 7.737781 6.973051 0.000000 8.023800 6.149870 3.384659 5.582435 4.027806 7.395882 5.467960 6.311116 8.620357 7.982377 2.144785 6.634841 4.096303 6.180987 1.092958 2.810056 6.209234 7.394526 9.669908 8.638441 8.351553 8.363674 2.505917 7.396896 0.000000 6.935627 5.615312 2.696123 3.903543 2.739724 5.872097 4.215220 5.307250 7.853517 7.403830 2.165962 4.895734 2.923259 4.659058 1.091394 3.485688 4.532242 5.625780 8.859682 7.972889 7.981741 7.716982 2.496388 5.712904 1.772470 0.000000 7.032629 5.544146 2.689807 4.636685 3.927774 6.342526 4.614462 5.455576 7.712285 7.348082 2.157422 5.680170 3.556026 5.196515 1.093349 2.775927 5.256018 6.727523 8.782653 7.589806 7.763736 7.889863 3.066637 6.258331 1.774556 1.778751 0.000000 7.620342 5.071400 3.345728 6.726764 4.806011 7.939332 5.655386 5.941239 7.640956 6.761092 2.140918 8.055765 4.472924 6.821724 2.798599 1.092712 7.999043 8.858697 8.681549 7.558946 6.812294 7.242963 2.508573 8.639307 2.623625 3.799638 3.129947 0.000000 6.153342 3.417646 2.626581 6.203318 4.324281 6.950477 4.610177 4.560154 5.970581 5.025853 2.160954 7.641827 3.720902 5.957872 3.485449 1.091961 7.905810 8.411899 6.986993 5.922234 5.039764 5.544771 2.480315 8.098458 3.802989 4.310035 3.774305 1.773128 0.000000 6.560043 4.326723 2.636578 5.933751 4.696875 6.942850 4.816708 5.014982 6.604757 6.008691 2.159115 7.254199 3.964878 5.918088 2.790621 1.093309 7.247880 8.271301 7.684575 6.345794 6.096599 6.694083 3.066054 7.653989 3.165382 3.780644 2.576935 1.773764 1.778384 0.000000 6.624015 7.173736 5.086884 2.617419 4.882365 4.317611 4.657557 5.854780 8.155285 8.499030 5.780134 2.161223 4.695179 3.749201 5.045795 6.918072 1.092324 3.484177 8.968149 8.181892 9.332956 8.881644 6.318603 2.481875 5.900037 4.355878 4.712887 7.606801 7.557420 6.695925 0.000000 7.102860 7.398952 5.161344 2.634180 4.243337 4.696933 4.800853 6.146163 8.676681 8.792142 5.623823 2.159665 4.515975 3.972086 4.843382 6.988791 1.093426 2.785962 9.473092 8.894543 9.675867 8.990164 5.880219 3.065130 5.561392 3.883964 4.878371 7.557547 7.629618 7.032686 1.778420 0.000000 7.463476 8.355054 6.441707 3.340040 5.686265 4.797265 5.654463 6.882882 9.161672 9.547745 7.119494 2.143269 5.774098 4.485175 6.391646 8.396433 1.092672 2.798348 9.856554 9.328077 10.475877 9.776912 7.469408 2.503756 7.169538 5.522396 6.239999 9.053510 8.995541 8.299171 1.773249 1.773918 0.000000 6.394712 7.116677 5.679009 2.689231 3.984384 3.930771 4.500709 5.712427 8.086976 8.172510 6.366438 2.158035 4.537259 3.524618 6.113778 7.818250 2.775033 1.093390 8.681624 8.595498 9.183484 8.075437 6.275521 3.066221 6.878469 5.134932 6.458277 8.479133 8.166182 8.102059 3.772330 2.573027 3.133652 0.000000 6.770363 8.093676 6.867093 3.384036 5.492294 4.028451 5.391663 6.483464 8.584139 8.960240 7.728005 2.147009 5.788159 4.081850 7.418186 9.107026 2.805043 1.093035 9.073004 9.026949 10.004591 8.918263 7.788961 2.505236 8.252494 6.481679 7.560606 9.846833 9.458212 9.234291 3.800516 3.155960 2.620085 1.774889 0.000000 5.267503 6.660042 5.922928 2.703950 4.484158 2.747707 4.109907 5.050254 7.053876 7.373749 6.934538 2.167681 4.712314 2.895425 6.970095 8.254845 3.485135 1.091519 7.494714 7.615165 8.441092 7.243982 6.907629 2.497567 7.875917 6.141372 7.213943 9.071720 8.425732 8.466244 4.311119 3.778876 3.798745 1.778400 1.771865 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:-1.814,-2.4245,-.3283;-2.6831,.3597,.2234;-.2186,1.9588,-.2329;2.2722,-.6144,-.1593;.9619,1.2888,1.5697;.9883,-2.4747,-.2661;-.0254,-.3542,.1338;-1.3284,-.7622,.0128;-3.6116,-2.0671,-.5089;-3.9618,-.9404,.4382;-.0513,3.3872,.1118;3.5081,-1.3962,-.3266;.3037,1.0362,.5762;1.0983,-1.2652,-.1032;1.3065,3.8509,-.3858;-1.2189,4.1005,-.5394;4.5195,-.4309,-.9133;3.9209,-1.9641,1.0213;-4.1455,-2.9847,-.2563;-3.8138,-1.802,-1.5474;-4.9238,-.4893,.1904;-3.9661,-1.2656,1.4791;-.1116,3.4624,1.1984;3.2928,-2.1993,-1.033;1.4427,4.9061,-.1355;2.1117,3.2786,.0782;1.3709,3.7405,-1.4716;-1.1618,5.1678,-.312;-2.1693,3.7163,-.1631;-1.1907,3.9758,-1.6252;4.168,-.0319,-1.8675;4.702,.4007,-.2273;5.464,-.9534,-1.083;4.1046,-1.1549,1.7333;4.8419,-2.5414,.906;3.1494,-2.6229,1.4242; 0.3780900 0.2848445 0.1746400 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= 2.09D-06 NBF= 880 NBsUse= 878 1.00D-06 EigRej= 7.60D-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 -1565.74989344009 -1565.81016488787 -0.060271447776 -1565.80990485289 0.000260034981 -1565.81066699553 -0.000762142638 -1565.81070880095 -0.000041805420 -1565.81071199100 -0.000003190054 -1565.81071255820 -0.000000567193 -1565.81071260437 -0.000000046177 -1565.81071261367 -0.000000009302 -1565.81071261396 -0.000000000286 -1565.81071261386 0.000000000101 -1565.81071261393 -0.000000000076 -1565.81071261 12 1.561127153700e+03 -7.073182712642e+03 2.255828887328e+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. PT21028.600S 2022-12-14T22:59:18.000 -88.87698 -88.87637 -19.17695 -19.16875 -19.12525 -19.11843 -10.31993 -10.31314 -10.26808 -10.23261 -10.23050 -10.21186 -10.20940 -10.20249 -10.15690 -10.15637 -10.15594 -10.15525 -7.96109 -7.96106 -5.92457 -5.92449 -5.92091 -5.92083 -5.91630 -5.91606 -1.11755 -1.10668 -1.03050 -1.02288 -0.88389 -0.82339 -0.79779 -0.78709 -0.75902 -0.72469 -0.69292 -0.69163 -0.65529 -0.63457 -0.60931 -0.57107 -0.56330 -0.55316 -0.53815 -0.49800 -0.49320 -0.48463 -0.48168 -0.47237 -0.46748 -0.45034 -0.44355 -0.43358 -0.41947 -0.41275 -0.40316 -0.40225 -0.39707 -0.39657 -0.38870 -0.38644 -0.37587 -0.37015 -0.36254 -0.36087 -0.35900 -0.35458 -0.33988 -0.33718 -0.32864 -0.31661 -0.30982 -0.30298 -0.28624 -0.25735 -0.23807 -0.06757 -0.02270 -0.01474 0.00445 0.01497 0.01698 0.01934 0.02171 0.02616 0.03483 0.03711 0.03963 0.04349 0.04403 0.05035 0.05630 0.05748 0.06092 0.06483 0.06608 0.07137 0.07218 0.07474 0.07995 0.08276 0.08650 0.08952 0.09270 0.09435 0.09725 0.10198 0.10809 0.10900 0.11179 0.11529 0.11781 0.11828 0.12683 0.12867 0.12964 0.13336 0.13535 0.13768 0.14091 0.15105 0.15193 0.15838 0.16026 0.16361 0.16774 0.17170 0.17481 0.17822 0.18186 0.18403 0.18531 0.19191 0.19741 0.20361 0.20459 0.20842 0.21122 0.21718 0.21793 0.22308 0.22403 0.22798 0.22884 0.23349 0.23532 0.23708 0.24118 0.24363 0.24708 0.25175 0.25409 0.25947 0.26207 0.26431 0.26617 0.26952 0.27048 0.27486 0.27754 0.28031 0.28513 0.28666 0.28954 0.29243 0.29526 0.30021 0.30552 0.30596 0.30832 0.31291 0.31566 0.32648 0.33013 0.33429 0.33714 0.33783 0.33916 0.34242 0.34467 0.35147 0.35510 0.36459 0.36818 0.37042 0.37443 0.37760 0.38212 0.38644 0.38885 0.39252 0.39590 0.39724 0.40176 0.40386 0.40873 0.41689 0.42347 0.42852 0.43132 0.43459 0.43790 0.44248 0.44752 0.45007 0.45466 0.45807 0.46707 0.47387 0.47635 0.48357 0.48653 0.48958 0.49441 0.49988 0.50147 0.50923 0.51373 0.52076 0.52283 0.52996 0.53332 0.53461 0.54180 0.54954 0.55052 0.55624 0.55858 0.56402 0.56927 0.57327 0.57968 0.58756 0.59341 0.59676 0.60373 0.60733 0.61432 0.61900 0.62182 0.62715 0.62914 0.63167 0.63879 0.64415 0.65167 0.65264 0.65826 0.66290 0.66727 0.67441 0.67855 0.68094 0.68340 0.68721 0.69210 0.69576 0.70022 0.70381 0.70919 0.71567 0.72009 0.72470 0.73053 0.73498 0.73513 0.74129 0.74889 0.76114 0.76261 0.76687 0.77682 0.78106 0.78285 0.79034 0.80018 0.80133 0.80534 0.82531 0.83048 0.83162 0.83573 0.84501 0.84824 0.84998 0.86083 0.86754 0.87235 0.88217 0.88378 0.88762 0.89419 0.90472 0.91081 0.91589 0.92110 0.92885 0.93224 0.93775 0.94345 0.94563 0.95516 0.97089 0.97179 0.98455 0.98621 0.99239 0.99967 1.00358 1.00656 1.01176 1.01920 1.02776 1.03388 1.03882 1.04245 1.04645 1.05483 1.05752 1.06350 1.06672 1.07859 1.08521 1.09323 1.09450 1.10203 1.10344 1.11151 1.11356 1.11937 1.12740 1.13396 1.14158 1.14246 1.14600 1.15262 1.15377 1.16433 1.16603 1.16919 1.17510 1.17772 1.18750 1.19113 1.19551 1.19912 1.21017 1.21133 1.21619 1.22546 1.22679 1.23128 1.23196 1.25187 1.25334 1.25929 1.26948 1.27286 1.27584 1.28021 1.28601 1.29359 1.29631 1.30928 1.31181 1.31633 1.32569 1.32890 1.33108 1.33861 1.34264 1.34986 1.36041 1.36311 1.37325 1.37508 1.37962 1.38163 1.38571 1.39173 1.40194 1.40954 1.41070 1.41936 1.42222 1.42660 1.43555 1.44051 1.44381 1.44691 1.45485 1.46311 1.47018 1.47243 1.48064 1.48435 1.48803 1.48964 1.49891 1.50911 1.51438 1.52330 1.52577 1.52956 1.53045 1.54267 1.55378 1.56147 1.57173 1.57984 1.58847 1.59291 1.60241 1.60916 1.61769 1.62218 1.62795 1.63442 1.65426 1.65967 1.68050 1.68998 1.69361 1.70737 1.71263 1.71930 1.72607 1.73349 1.74298 1.75676 1.76158 1.77590 1.78061 1.78863 1.79417 1.80507 1.82809 1.84206 1.84999 1.85422 1.85908 1.87351 1.88250 1.90149 1.91169 1.92302 1.92406 1.94247 1.94773 1.95236 1.96385 1.96738 1.97658 2.00027 2.00198 2.00637 2.01205 2.02198 2.02848 2.04596 2.05154 2.06601 2.07419 2.09118 2.09796 2.10675 2.10834 2.11490 2.11972 2.12290 2.13575 2.14662 2.16883 2.17136 2.18722 2.19734 2.20432 2.20918 2.21678 2.22664 2.24534 2.25917 2.26368 2.27090 2.27312 2.27892 2.28914 2.30208 2.31282 2.31745 2.32715 2.33381 2.35103 2.36421 2.39485 2.40687 2.43483 2.44336 2.44968 2.46190 2.48306 2.49643 2.51713 2.52439 2.54810 2.56959 2.61046 2.62902 2.68848 2.69957 2.71275 2.71849 2.74403 2.76999 2.78167 2.78807 2.79529 2.80531 2.81856 2.82242 2.82902 2.84194 2.85891 2.87221 2.88209 2.89857 2.90093 2.90804 2.91365 2.93414 2.94037 2.95363 2.96009 2.96366 2.97133 2.97663 2.99243 2.99706 3.01114 3.01609 3.03458 3.03846 3.04489 3.05582 3.05757 3.06359 3.07246 3.07841 3.08791 3.09897 3.10685 3.11086 3.12275 3.12768 3.13872 3.14333 3.14879 3.16370 3.17862 3.18199 3.18665 3.20212 3.20534 3.21983 3.23099 3.23789 3.24003 3.24251 3.25211 3.25597 3.26223 3.26528 3.27163 3.30095 3.30823 3.31348 3.32225 3.32656 3.33998 3.35835 3.36827 3.37096 3.37236 3.38237 3.39144 3.40427 3.41478 3.41782 3.42596 3.44035 3.45723 3.46448 3.47153 3.47703 3.49007 3.49484 3.52649 3.54169 3.57142 3.58234 3.59374 3.61362 3.62556 3.63304 3.64713 3.65783 3.66617 3.67658 3.68373 3.68488 3.69974 3.71374 3.72358 3.73896 3.74661 3.76212 3.78140 3.79356 3.81481 3.82231 3.83323 3.84429 3.86339 3.87450 3.88764 3.91131 3.91247 3.92476 3.93471 3.95291 3.96331 3.98033 4.00552 4.01572 4.02391 4.03911 4.04639 4.07640 4.10739 4.11349 4.11762 4.14507 4.17053 4.19549 4.20820 4.22411 4.24393 4.27556 4.27954 4.30070 4.30593 4.30786 4.32051 4.32290 4.32732 4.33697 4.34108 4.34619 4.35415 4.35535 4.35889 4.36246 4.40161 4.40674 4.44399 4.44937 4.46894 4.48044 4.49152 4.49988 4.50454 4.50664 4.52093 4.52664 4.53005 4.53708 4.54125 4.54922 4.55492 4.55844 4.56484 4.57263 4.57878 4.58566 4.59187 4.62785 4.64933 4.66189 4.67504 4.69030 4.70820 4.72399 4.74524 4.74986 4.75798 4.76946 4.78725 4.79000 4.80554 4.81592 4.82030 4.84782 4.90017 4.93106 4.95101 4.95637 5.02252 5.05311 5.08168 5.09180 5.11721 5.13555 5.18299 5.19869 5.21950 5.24723 5.25547 5.28550 5.32056 5.32727 5.34844 5.38915 5.39817 5.41735 5.45690 5.47621 5.48307 5.49655 5.50745 5.54710 5.55210 5.55824 5.58179 5.59001 5.60131 5.61497 5.62500 5.63418 5.65265 5.68647 5.69229 5.70422 5.73327 5.74418 5.76237 5.78290 5.78508 5.78879 5.79204 5.79806 5.80730 5.81916 5.84443 5.85113 5.86768 5.99158 6.00273 6.02806 6.06537 6.10989 6.13290 6.31273 6.32431 6.34098 6.36422 6.53094 6.58028 6.90188 7.00377 7.09408 7.11023 7.12299 7.13033 7.14493 7.17318 7.18068 7.20348 7.25028 7.25341 7.26077 7.29180 7.30122 7.30525 7.30625 7.30979 7.34709 7.35630 7.38957 7.41469 7.42655 7.45892 7.49322 7.50481 7.53276 7.54014 7.61451 7.62808 7.63440 7.66650 7.69075 7.69871 7.70862 7.72330 7.73157 7.78970 7.79568 7.80153 7.89926 7.90736 7.91603 7.95578 7.99279 7.99854 8.04228 8.10960 8.12775 8.13320 8.14598 8.15492 8.17349 8.17693 8.19198 8.20335 8.36752 8.36958 8.44791 8.50770 8.51417 8.55021 8.56019 8.57142 8.64702 8.76596 14.39887 14.42128 14.43638 14.45492 14.45590 14.47288 14.49049 14.52715 14.59023 14.61641 14.67444 14.68702 14.76942 14.80461 14.93757 14.98584 15.08727 15.10199 15.21538 15.23328 17.47763 17.51258 17.90204 17.99526 17.99583 18.04642 24.08785 24.22488 24.23221 24.25546 24.42852 24.43055 24.45123 24.55525 24.55770 25.09540 25.11556 25.45128 50.24584 50.26228 50.47840 50.48929 189.52065 189.71774 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 -0.421454 -0.318428 -0.458732 -0.522551 -0.809782 -0.788065 0.522953 0.237403 -0.141846 -0.160736 0.264312 0.202493 0.609061 0.478534 -0.497952 -0.453593 -0.457544 -0.425635 0.184081 0.209204 0.186544 0.212117 0.157265 0.164815 0.172848 0.172502 0.174608 0.168948 0.158324 0.177180 0.151533 0.173536 0.168137 0.172943 0.170749 0.166228 -0.00000 -5.3670 2.0274 -2.0607 6.0960 -81.6736 -114.9225 -127.5649 5.9529 -4.9411 -2.9792 26.3801 -6.8688 -19.5112 5.9529 -4.9411 -2.9792 -60.2612 90.4862 -11.8670 -22.3598 -71.3464 -7.4699 -5.0332 -6.9038 -0.0423 -6.8060 -3772.9412 -3190.7205 -454.9631 63.9239 -34.4783 66.2367 10.1113 -16.1959 -8.5233 -1207.4516 -832.7371 -655.0248 19.4315 1.8495 -1.9295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-12-14T00:00:00.000 0 Single Point isoprothiolane CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.8107126 RMSD=2.281e-09 Dipole=-1.4840919,1.7576782,-0.6783659 Quadrupole=16.767371,-2.8868218,-13.8805492,-8.1948672,-6.3153633,0.6797621 PG=C01 [X(C12H18O4S2)] 0 -2.8984854063 -1.2087850312 -0.1095354086 0 -2.2449167154 1.6252992782 0.4842462502 0 0.6570183822 1.8121094532 -0.1347524212 0 1.5504190159 -1.6558588557 -0.2084423418 0 1.4534727463 0.5974042138 1.5921206279 0 -0.4887643656 -2.6367375507 -0.2253421613 0 -0.2973146992 -0.3042142488 0.2289467128 0 -1.6361828153 -0.0126321002 0.1928068749 0 -4.291569363 -0.0061413762 -0.1770852029 0 -3.9842178889 1.1200118533 0.7854364491 0 1.5278000629 2.961857502 0.1924488017 0 2.2266263645 -2.9407678364 -0.4505342244 0 0.7006380483 0.7299799084 0.6435231145 0 0.2136666921 -1.6440622249 -0.0750134847 0 2.906190745 2.7088326187 -0.3924065467 0 0.8300079624 4.1761256394 -0.3862992215 0 3.5473301803 -2.5843312192 -1.1045157332 0 2.3813873974 -3.6754056912 0.8708701987 0 -5.1936543553 -0.5474562795 0.1129004806 0 -4.3955677127 0.352781799 -1.2018046781 0 -4.610079581 1.9937216696 0.5973197437 0 -4.0889072404 0.8106230786 1.8259491499 0 1.5749347227 3.0269398523 1.2803763321 0 1.6024548836 -3.5131539977 -1.1382720328 0 3.5601676527 3.5519937967 -0.1558656334 0 3.3485643173 1.8012013742 0.0219021642 0 2.845164025 2.6110464292 -1.4796620819 0 1.41998232 5.0695166134 -0.1676602586 0 -0.1626590755 4.3005704197 0.0513131059 0 0.7305101895 4.0837175292 -1.4711428258 0 3.3847298697 -2.0376657156 -2.0361217298 0 4.155924718 -1.9703447149 -0.4350274561 0 4.0987019926 -3.4999521779 -1.3315823582 0 2.9815160674 -3.0822328863 1.5662067482 0 2.8884331889 -4.628487327 0.6997975839 0 1.4097907681 -3.8785710564 1.3248945458