Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Chlorpyrifos/ CONF2 gas EM64L-G16RevC.01 26-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 89 89 502 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C9H11Cl3NO3PS)] C1[X(C9H11Cl3NO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 339.4989609999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1894,3.3075,.1317;-4.5907,.2298,-.2573;-2.6883,-2.2965,.0216;2.0251,-.9706,-1.9203;2.1815,-.4756,-.0852;2.0451,-1.5849,1.0341;3.5144,.2353,.3957;1.1169,.7028,.3921;-.7592,-.5816,.1918;1.4328,-2.8676,.8125;4.2765,1.0943,-.4643;-.2006,.6036,.2239;.6424,-3.2425,2.0408;3.6047,2.4238,-.7277;-.9508,1.7748,.1023;-2.3171,1.6562,-.0435;-2.8973,.3956,-.0752;-2.0567,-.7032,.0456;.7904,-2.8362,-.0676;2.2333,-3.584,.6204;5.2203,1.235,.0603;4.4842,.5743,-1.4023;-.1708,-2.5391,2.2101;.2074,-4.2322,1.902;1.2709,-3.2726,2.9302;4.2987,3.0703,-1.266;2.7129,2.315,-1.3435;3.326,2.9237,.1988;-2.9332,2.5393,-.1406; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-4975717/Gau-30822.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-4975717/" chk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/gas/CONF2/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Chlorpyrifos/ CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 15 17 18 5 6 7 8 10 11 12 12 18 13 19 20 14 21 22 15 23 24 25 26 27 28 16 17 29 18 1.7117 1.7111 1.7141 1.9071 1.5817 1.5853 1.6583 1.4386 1.4347 1.3319 1.3106 1.3114 1.5079 1.0901 1.0912 1.5126 1.089 1.0924 1.3961 1.0885 1.0899 1.0895 1.0905 1.0892 1.0891 1.3792 1.3881 1.0811 1.3887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 5 5 5 12 6 6 6 13 13 19 7 7 7 14 14 21 8 8 9 10 10 10 23 23 24 11 11 11 26 26 27 1 1 12 15 15 17 2 2 16 3 3 9 5 5 5 5 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 8 7 8 8 10 11 12 18 13 19 20 19 20 20 14 21 22 21 22 22 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 12 16 16 17 29 29 16 18 18 9 17 17 119.4614 118.5044 114.1242 99.9259 103.8466 97.6879 123.5747 122.2292 123.081 120.5515 108.6185 110.4589 107.4724 110.845 111.3868 108.01 113.2497 104.4131 109.307 110.8125 110.694 108.0769 119.475 118.6922 121.8283 110.9593 109.3419 111.6823 107.9628 108.774 108.0042 108.9284 111.9834 111.6521 107.5302 108.0956 108.495 120.7029 121.2969 118.0001 119.6405 120.2522 120.1056 120.2689 122.114 117.6172 116.8949 120.7436 122.3596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 8 4 6 8 4 6 7 5 5 5 5 5 5 5 5 18 18 12 12 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 9 9 1 1 12 12 15 15 29 29 2 2 16 16 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 12 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 11 11 11 12 12 12 13 19 20 14 21 22 9 15 8 15 3 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 16 1 16 17 29 17 29 2 18 2 18 3 9 3 9 -18.8373 -149.7785 109.6765 31.7187 163.2645 -91.1435 54.41 -77.3043 -179.5683 -141.6685 -19.9022 97.7039 71.8169 -167.5395 -52.1034 27.913 -152.8416 179.0639 -0.157 -179.7987 -0.2904 63.3868 -177.636 -58.1587 -58.1433 60.8339 -179.6889 -178.4363 -59.4591 60.0182 172.0708 -69.1241 52.768 55.1261 173.9313 -64.1766 -64.7705 54.0347 175.9268 1.4213 -178.6838 -179.3519 0.5431 179.4086 -0.1109 -0.4857 179.9947 -179.9276 0.0771 -0.4073 179.5974 -0.1787 -179.6685 179.8164 0.3267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 815 520 2175.5319079188 29 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= 502 RedAO= T EigKep= 1.31D-06 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 Berny optimization. local minimum Step number 49 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00199 0.00388 0.00502 0.00647 0.01232 0.01710 0.02218 0.02253 0.02271 0.02311 0.02323 0.02694 0.02742 0.03017 0.04550 0.05178 0.05419 0.05477 0.05669 0.05777 0.05800 0.05893 0.05947 0.10856 0.11458 0.12553 0.13389 0.13740 0.14560 0.15443 0.15528 0.15883 0.15973 0.16024 0.16067 0.16414 0.16514 0.19630 0.20856 0.21186 0.22059 0.22878 0.23762 0.24719 0.24841 0.25072 0.25122 0.26121 0.26797 0.27640 0.28994 0.31021 0.32012 0.32739 0.34245 0.34586 0.34615 0.34718 0.34761 0.34810 0.34889 0.34954 0.35021 0.35124 0.35481 0.35786 0.36103 0.36905 0.40937 0.42595 0.44545 0.46261 0.47911 0.48649 0.49606 0.56525 0.57063 0.60216 0.62623 0.64075 -3.53847804e-08 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 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 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 3.29038 3.29157 3.30182 3.65024 3.00042 3.00772 3.17555 2.76391 2.75737 2.54619 2.49746 2.49408 2.85772 2.05884 2.06330 2.86670 2.06015 2.06578 2.65225 2.06168 2.06649 2.06354 2.06748 2.06040 2.06363 2.61760 2.63624 2.04406 2.64133 2.08970 2.07916 1.97797 1.73465 1.81849 1.70658 2.17012 2.14473 2.15743 2.10379 1.87568 1.90648 1.86304 1.94878 1.96062 1.90644 1.93186 1.82110 1.90343 1.95035 1.95840 1.89310 2.08317 2.07646 2.12345 1.92301 1.91080 1.93672 1.89289 1.90310 1.89659 1.90806 1.93835 1.92875 1.89816 1.89415 1.89557 2.11448 2.10686 2.06185 2.08998 2.09816 2.09503 2.08393 2.14717 2.05209 2.02538 2.12261 2.13518 -0.32180 -2.61684 1.91117 0.83597 3.13769 -1.29778 1.07166 -1.22817 -3.00479 -2.51959 -0.40247 1.65678 1.68477 -2.49786 -0.47789 0.33825 -2.81823 3.12943 0.00314 3.14102 -0.00711 1.09867 -3.10421 -1.01084 -0.99171 1.08859 -3.10122 -3.14042 -1.06011 1.03326 3.07179 -1.11682 0.98813 1.05019 -3.13842 -1.03347 -1.08062 1.01396 3.11891 0.01791 -3.12338 -3.13892 0.00297 3.13675 0.00021 -0.00514 3.14150 -3.13950 0.00152 -0.00295 3.13808 -0.00276 -3.13747 3.13941 0.00471 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00004 0.00002 -0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00005 -0.00006 -0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00013 0.00012 0.00011 -0.00012 -0.00013 -0.00016 0.00027 0.00030 0.00032 -0.00007 -0.00011 -0.00009 -0.00020 -0.00023 -0.00028 -0.00029 -0.00024 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00000 0.00001 -0.00003 -0.00004 -0.00001 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00005 0.00005 -0.00002 0.00004 -0.00006 -0.00002 -0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00037 0.00042 0.00038 0.00050 0.00046 0.00042 0.00007 0.00007 0.00009 -0.00003 -0.00006 -0.00004 0.00013 0.00009 0.00007 -0.00008 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00008 0.00010 0.00011 0.00011 0.00014 0.00015 0.00012 0.00014 0.00015 -0.00005 -0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00004 -0.00005 -0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00001 0.00005 -0.00005 -0.00008 0.00007 -0.00005 0.00007 -0.00004 -0.00002 -0.00007 -0.00001 0.00005 -0.00003 0.00004 0.00002 0.00006 -0.00009 -0.00001 -0.00005 0.00008 -0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00005 -0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00050 0.00053 0.00049 0.00038 0.00033 0.00026 0.00033 0.00037 0.00042 -0.00009 -0.00017 -0.00013 -0.00007 -0.00014 -0.00021 -0.00037 -0.00025 0.00008 -0.00004 -0.00001 -0.00001 -0.00004 -0.00006 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00006 0.00009 0.00012 0.00016 0.00019 0.00011 0.00016 0.00018 -0.00007 -0.00007 0.00005 0.00006 -0.00002 -0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00004 3.29039 3.29158 3.30183 3.65025 3.00041 3.00776 3.17550 2.76385 2.75737 2.54622 2.49745 2.49408 2.85771 2.05883 2.06331 2.86673 2.06014 2.06578 2.65223 2.06169 2.06648 2.06354 2.06749 2.06038 2.06364 2.61759 2.63624 2.04406 2.64129 2.08969 2.07917 1.97802 1.73461 1.81841 1.70665 2.17007 2.14481 2.15740 2.10377 1.87561 1.90647 1.86309 1.94874 1.96066 1.90646 1.93193 1.82101 1.90342 1.95030 1.95848 1.89308 2.08319 2.07642 2.12347 1.92299 1.91078 1.93673 1.89289 1.90311 1.89660 1.90802 1.93840 1.92872 1.89819 1.89413 1.89559 2.11447 2.10687 2.06185 2.08997 2.09817 2.09503 2.08393 2.14715 2.05210 2.02539 2.12260 2.13518 -0.32130 -2.61630 1.91166 0.83634 3.13802 -1.29753 1.07200 -1.22780 -3.00437 -2.51968 -0.40264 1.65665 1.68470 -2.49800 -0.47809 0.33788 -2.81848 3.12951 0.00310 3.14101 -0.00711 1.09863 -3.10427 -1.01089 -0.99168 1.08860 -3.10120 -3.14041 -1.06013 1.03325 3.07181 -1.11675 0.98822 1.05031 -3.13826 -1.03328 -1.08050 1.01412 3.11909 0.01784 -3.12344 -3.13887 0.00303 3.13674 0.00020 -0.00516 3.14149 -3.13947 0.00150 -0.00292 3.13804 -0.00278 -3.13749 3.13946 0.00476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001236 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.767525e-08 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 1 2 3 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 15 17 18 5 6 7 8 10 11 12 12 18 13 19 20 14 21 22 15 23 24 25 26 27 28 16 17 29 18 1.7412 1.7418 1.7473 1.9316 1.5878 1.5916 1.6804 1.4626 1.4591 1.3474 1.3216 1.3198 1.5122 1.0895 1.0919 1.517 1.0902 1.0932 1.4035 1.091 1.0935 1.092 1.0941 1.0903 1.092 1.3852 1.395 1.0817 1.3977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 7 5 5 5 12 6 6 6 13 13 19 7 7 7 14 14 21 8 8 9 10 10 10 23 23 24 11 11 11 26 26 27 1 1 12 15 15 17 2 2 16 3 3 9 5 5 5 5 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 8 7 8 8 10 11 12 18 13 19 20 19 20 20 14 21 22 21 22 22 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 12 16 16 17 29 29 16 18 18 9 17 17 119.7311 119.1269 113.3296 99.3884 104.1916 97.7797 124.3388 122.8842 123.6119 120.5385 107.4686 109.2331 106.7446 111.6566 112.3353 109.2309 110.6877 104.3413 109.0585 111.7467 112.2079 108.4666 119.357 118.9723 121.665 110.1801 109.4807 110.9661 108.4546 109.0394 108.6667 109.3236 111.0594 110.5093 108.7568 108.5266 108.6083 121.1508 120.714 118.1353 119.747 120.2159 120.0364 119.4003 123.0236 117.5761 116.0457 121.6165 122.3368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 8 4 6 8 4 6 7 5 5 5 5 5 5 5 5 18 18 12 12 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 9 9 1 1 12 12 15 15 29 29 2 2 16 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 12 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 11 11 11 12 12 12 13 19 20 14 21 22 9 15 8 15 3 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 16 1 16 17 29 17 29 2 18 2 18 3 9 3 -18.4376 -149.9338 109.5022 47.8974 179.7763 -74.3575 61.4019 -70.3688 -172.1616 -144.3617 -23.0597 94.9265 96.5303 -143.1168 -27.3808 19.3801 -161.4727 179.3033 0.1799 179.9672 -0.4071 62.9492 -177.8582 -57.9166 -56.821 62.3716 -177.6868 -179.9327 -60.7401 59.2015 176.0006 -63.9889 56.6159 60.1715 -179.818 -59.2132 -61.9147 58.0958 178.7006 1.0264 -178.9564 -179.847 0.1702 179.7227 0.0118 -0.2944 179.9946 -179.8803 0.0873 -0.1688 179.7988 -0.1584 -179.7635 179.8752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0372195192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.4989609999999 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8.210356 6.711157 3.042585 1.591619 2.424598 0.000000 2.973315 5.828396 4.903067 3.020913 1.680426 2.579349 2.466004 0.000000 3.978203 3.994243 2.611490 3.571787 2.966927 3.055826 4.364965 2.303920 0.000000 6.475722 6.823692 4.130154 3.433711 2.698153 1.462596 3.787966 3.661363 3.193057 0.000000 4.932451 8.921613 7.767922 3.553241 2.680334 3.844336 1.459138 3.161068 5.303965 5.164031 0.000000 2.744066 4.481133 3.865647 3.561441 2.673203 3.224174 3.772366 1.347384 1.321600 3.885585 4.474289 0.000000 6.872184 6.611260 3.937877 4.841574 3.844718 2.398738 4.798958 4.361530 3.521350 1.512239 6.231721 4.335607 0.000000 4.098105 8.783817 8.146382 4.621772 3.522368 4.623353 2.448323 3.250031 5.551641 6.036232 1.516990 4.460107 6.879949 0.000000 1.741194 4.003428 4.475113 4.688926 3.933356 4.580471 4.801995 2.370084 2.379897 5.263210 5.222778 1.403510 5.567463 4.839308 0.000000 2.722902 2.713999 4.022602 5.593424 5.049568 5.506098 6.084774 3.619581 2.752172 5.906450 6.576308 2.392082 6.011881 6.221123 1.385175 0.000000 4.016867 1.741821 2.750830 5.588492 5.208124 5.392442 6.478714 4.086607 2.380970 5.439613 7.187761 2.739319 5.411651 7.079075 2.404665 1.395037 0.000000 4.470311 2.764276 1.747250 4.636488 4.274155 4.259823 5.682093 3.518258 1.319809 4.114893 6.578837 2.293708 4.148365 6.733871 2.729607 2.388531 1.397729 0.000000 6.273112 6.169513 3.396532 2.977262 2.770912 2.091889 4.163713 3.604433 2.685655 1.089489 5.401429 3.576261 2.165617 6.268723 4.920949 5.430819 4.847123 3.481764 0.000000 7.379654 7.841664 5.010300 3.662367 3.192376 2.061919 4.039783 4.466650 4.219893 1.091854 5.376374 4.856457 2.175768 6.440554 6.253463 6.947288 6.482310 5.139038 1.778414 0.000000 5.968617 9.958110 8.640086 4.227812 3.447578 4.380596 2.026233 4.162257 6.246632 5.657403 1.090183 5.494177 6.734793 2.171459 6.289330 7.643643 8.220728 7.545089 6.013362 5.685275 0.000000 4.988838 8.780130 7.650224 2.991153 2.754125 4.168356 2.089445 3.307318 5.265820 5.325845 1.093164 4.487570 6.543340 2.179415 5.210586 6.504954 7.083681 6.487996 5.359246 5.519467 1.771576 0.000000 6.162986 5.679233 3.315602 5.005835 3.900989 2.667124 4.938430 3.978669 2.867171 2.148358 6.310390 3.699891 1.090995 6.746404 4.789871 5.113177 4.504649 3.345513 2.487210 3.072990 6.946926 6.623700 0.000000 7.760534 6.808465 3.865993 5.432745 4.730012 3.353742 5.772256 5.304091 4.140152 2.141420 7.194385 5.140484 1.093540 7.913433 6.339816 6.616543 5.820270 4.521885 2.512721 2.513485 7.676114 7.428359 1.772407 0.000000 7.270095 7.454533 4.958740 5.455749 4.211079 2.638174 4.828836 4.763532 4.332479 2.158942 6.285006 4.938055 1.091979 6.894746 6.137555 6.689461 6.221714 5.043026 3.072719 2.525432 6.662059 6.755974 1.777629 1.775566 0.000000 4.607638 9.554089 9.079976 5.297295 4.467365 5.658331 3.387429 4.210198 6.485164 7.048443 2.143976 5.351609 7.949684 1.094066 5.580637 6.936096 7.883006 7.628149 7.233672 7.402812 2.502610 2.522013 7.824622 8.971432 7.971360 0.000000 3.017462 7.816162 7.449859 4.427049 3.349442 4.522921 2.749083 2.602762 4.840855 5.878084 2.163038 3.641544 6.653002 1.090317 3.834396 5.203609 6.141176 5.932128 5.979934 6.442188 3.077307 2.522421 6.367425 7.673515 6.790857 1.775645 0.000000 4.456583 9.108480 8.445078 5.327196 3.921665 4.696732 2.684317 3.614430 5.876759 6.156934 2.157451 4.815444 6.817383 1.092029 5.199739 6.564444 7.412583 7.057656 6.551077 6.561286 2.513448 3.080444 6.680393 7.889295 6.672807 1.774474 1.772340 0.000000 2.874381 2.851382 4.899065 6.535672 6.017643 6.535710 6.945854 4.507467 3.833840 6.981373 7.303899 3.381479 7.044494 6.779453 2.144013 1.081670 2.150993 3.377377 6.511281 8.024010 8.379276 7.225085 6.110626 7.641728 7.688516 7.392561 5.715622 7.114678 0.000000 C9H11Cl3NO3PS 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 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0287,3.3954,-.3885;4.687,.7765,.2029;2.9777,-2.0019,.2836;-1.9391,-1.0708,2.0716;-2.0577,-.6814,.1833;-1.7065,-1.8099,-.8769;-3.4435,-.1815,-.4191;-1.119,.6311,-.2858;.894,-.4563,-.0149;-.9334,-3.0142,-.5746;-4.2339,.8832,.1898;.2218,.6724,-.1591;-.0935,-3.3318,-1.7914;-3.9513,2.2127,-.4839;.8707,1.9161,-.202;2.2513,1.9367,-.0921;2.9513,.7399,.0624;2.209,-.444,.0974;-.3156,-2.8328,.3042;-1.6545,-3.8029,-.3507;-5.2676,.5687,.0449;-4.0278,.9117,1.2629;.6138,-2.5233,-1.982;.4713,-4.2514,-1.6147;-.7213,-3.4713,-2.6739;-4.6058,2.9799,-.0596;-2.9143,2.5149,-.3348;-4.1442,2.1467,-1.5567;2.7858,2.8766,-.1211; 0.3587255 0.1963194 0.1433333 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 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= 502 RedAO= T EigKep= 1.25D-06 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 1 -6.45761203e-03 4.48777022e-01 -3.66239138e-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 17 17 17 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005627115 0.013603200 0.000174119 -0.015943323 0.001168477 -0.001820372 -0.003735366 -0.016820262 -0.000147749 -0.001499996 -0.003863986 -0.014866566 0.002512413 0.000562060 0.006038778 0.002239062 0.003548988 0.004331764 0.000113566 -0.003089563 0.006732647 0.011238637 0.004838390 0.002405942 0.005722736 -0.009668832 0.001478443 -0.004200800 -0.011249354 -0.001634635 0.008762129 0.006219412 -0.005603291 -0.006907313 0.003823588 -0.000342364 -0.001703187 -0.000705855 0.002862680 -0.001436794 0.003542593 -0.001216932 -0.003101921 -0.004193852 0.000120690 -0.003625768 0.004774915 -0.000702926 0.004984027 0.002999349 0.000577992 -0.000187264 0.004266276 -0.000100509 -0.000118676 0.001891709 -0.000190116 0.001776601 -0.000075780 -0.000052679 0.000421368 -0.000652781 0.001600139 -0.000285665 -0.001436443 -0.000278378 -0.000873963 0.001981565 -0.000486568 -0.001000949 -0.002416960 -0.000690322 0.001941378 0.000656023 0.001040298 0.001829659 0.001167517 -0.001268034 -0.001696516 -0.001056967 -0.000068129 -0.000539229 -0.000282674 0.002105803 -0.000311963 0.000469245 0.000000275 0.016820262 0.004763454 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2750.55289536776 -2750.55289784370 -0.000002475938 -2750.55289784209 0.000000001613 -2750.55289787415 -0.000000032062 -2750.55289787715 -0.000000003003 -2750.55289787733 -0.000000000176 -2750.55289787727 0.000000000059 -2750.55289787730 -0.000000000034 -2750.55289787713 0.000000000171 -2750.55289787724 -0.000000000111 -2750.55289788 10 2.743753108459e+03 -1.081426684085e+04 3.168665946499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886886299 LenY= 1886615379 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) PT201953.500S 2023-03-27T04:02:44.000 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 0.338681 0.469395 0.458707 -0.102996 -0.110767 0.010061 0.030023 -0.004051 0.348117 -0.293045 -0.308351 -1.721833 -0.427153 -0.428664 1.471025 -1.423376 0.611686 -0.790126 0.203081 0.173344 0.169741 0.191237 0.160483 0.148448 0.152123 0.142527 0.187555 0.162141 0.181987 -0.00000 -101.58332 -101.58264 -101.57723 -88.81600 -77.21728 -19.19191 -19.16744 -19.16718 -14.35926 -10.31866 -10.30685 -10.27832 -10.27622 -10.24492 -10.23987 -10.23957 -10.17225 -10.17088 -9.49780 -9.49705 -9.49205 -7.90397 -7.26274 -7.26203 -7.25681 -7.25251 -7.25203 -7.25172 -7.25128 -7.24700 -7.24615 -6.69707 -5.86846 -5.86058 -5.86038 -4.85982 -4.85866 -4.85731 -1.12893 -1.08158 -1.05248 -1.00763 -0.91609 -0.91046 -0.87594 -0.81600 -0.80180 -0.76976 -0.76663 -0.73855 -0.69231 -0.67018 -0.65791 -0.63735 -0.61512 -0.56811 -0.56331 -0.53668 -0.52155 -0.50009 -0.49638 -0.48647 -0.48368 -0.46660 -0.46263 -0.45513 -0.43873 -0.43597 -0.42928 -0.41699 -0.40437 -0.39761 -0.39058 -0.38960 -0.38792 -0.37284 -0.36294 -0.35484 -0.34815 -0.34596 -0.34171 -0.33778 -0.33552 -0.32278 -0.31649 -0.30816 -0.26850 -0.25684 -0.25200 -0.07433 -0.05378 -0.02859 -0.00878 -0.00569 0.00507 0.00982 0.01590 0.01978 0.02449 0.02777 0.02970 0.03324 0.03505 0.03666 0.04322 0.04934 0.05539 0.05783 0.06206 0.06489 0.06848 0.07073 0.07180 0.07614 0.08283 0.08717 0.09198 0.09232 0.09658 0.09772 0.09886 0.10419 0.10696 0.11061 0.11338 0.11668 0.11825 0.12312 0.12861 0.13068 0.13706 0.13923 0.13964 0.14570 0.14719 0.15015 0.15457 0.15928 0.16243 0.16819 0.16966 0.17508 0.17555 0.18180 0.18323 0.19034 0.19516 0.19840 0.20191 0.20600 0.20696 0.21091 0.21634 0.22020 0.22487 0.23104 0.23448 0.23647 0.24090 0.24237 0.24567 0.24728 0.25791 0.25901 0.26047 0.26799 0.27051 0.27103 0.27238 0.28220 0.28354 0.29025 0.29192 0.29939 0.30413 0.30844 0.31103 0.31633 0.32494 0.32801 0.32978 0.33747 0.34154 0.35346 0.35896 0.36004 0.36851 0.37353 0.37727 0.38320 0.39461 0.40513 0.40855 0.41496 0.42152 0.42592 0.43239 0.43868 0.44100 0.44506 0.45390 0.45771 0.46367 0.46606 0.47004 0.47755 0.49339 0.49675 0.50933 0.52140 0.52830 0.53590 0.54762 0.55338 0.56002 0.56535 0.57072 0.58023 0.58854 0.59499 0.60101 0.60739 0.61205 0.61454 0.62068 0.62807 0.63365 0.63722 0.64561 0.65721 0.66674 0.67423 0.68776 0.69153 0.69864 0.70160 0.70455 0.70711 0.72011 0.72614 0.73883 0.76300 0.76728 0.78071 0.79679 0.80587 0.80923 0.82146 0.82726 0.83409 0.83535 0.83991 0.84284 0.84862 0.85348 0.86268 0.86876 0.87529 0.89032 0.89532 0.89562 0.90655 0.91386 0.91818 0.93009 0.93618 0.93740 0.94266 0.95713 0.96090 0.96300 0.97761 0.98525 0.99386 1.00023 1.00986 1.01240 1.02059 1.05334 1.06218 1.07414 1.08318 1.09256 1.10091 1.11439 1.12579 1.14061 1.14271 1.16849 1.19835 1.20164 1.20245 1.21944 1.23308 1.24797 1.25108 1.25465 1.26046 1.26907 1.28177 1.29930 1.30399 1.32182 1.33485 1.34604 1.36041 1.37813 1.38390 1.41583 1.43821 1.47106 1.47424 1.49332 1.50831 1.52495 1.53764 1.54486 1.55594 1.55683 1.57076 1.57554 1.58500 1.59351 1.60657 1.61336 1.62355 1.63250 1.64322 1.66127 1.66546 1.67632 1.69856 1.71281 1.73018 1.73618 1.74416 1.75489 1.76185 1.76503 1.78124 1.78968 1.79983 1.82156 1.82762 1.84358 1.85267 1.85914 1.86794 1.88051 1.90742 1.91400 1.94561 1.96483 1.98955 2.01062 2.01476 2.02056 2.02487 2.05861 2.07876 2.08988 2.10261 2.12011 2.13259 2.16851 2.18118 2.20775 2.22490 2.24944 2.26933 2.27869 2.28349 2.29464 2.31609 2.32170 2.33773 2.34656 2.39660 2.43046 2.45274 2.47660 2.47962 2.48176 2.48830 2.49919 2.51080 2.51483 2.52009 2.56191 2.57302 2.57747 2.58646 2.59078 2.59991 2.61712 2.63051 2.63922 2.65810 2.66400 2.66814 2.67386 2.71714 2.72449 2.73923 2.74514 2.75546 2.77339 2.78585 2.80199 2.82513 2.84317 2.85245 2.85962 2.86986 2.88786 2.89174 2.90470 2.95338 2.97381 2.98845 3.01610 3.04195 3.07822 3.09898 3.10929 3.14715 3.15273 3.17487 3.22482 3.26961 3.28061 3.31916 3.33471 3.41220 3.43276 3.45969 3.53428 3.64996 3.77733 3.80118 3.80597 3.81447 3.81586 3.82067 3.82579 3.94297 3.95313 3.98074 4.00789 4.06893 4.21377 4.22230 4.34202 4.48292 5.01966 5.06530 5.07380 5.10689 5.12102 5.18028 5.23714 5.42227 5.51794 5.69927 7.22944 8.00411 9.76091 9.79610 9.80994 13.94885 14.00181 14.05018 17.37080 17.39804 17.50260 23.50248 23.79919 23.83323 23.84868 23.91197 23.93470 23.96783 23.98418 24.04750 25.78476 25.84246 25.88852 26.09123 26.16116 26.29979 26.57076 26.70706 26.75721 35.65601 49.89916 49.90751 49.93961 163.34931 189.20659 215.75342 215.79303 215.80889 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 0.349386 0.485094 0.437244 -0.109377 -0.085788 0.008682 0.034604 -0.055895 0.353165 -0.284885 -0.195437 -1.720570 -0.405025 -0.491018 1.433446 -1.459153 0.646392 -0.810033 0.198896 0.178407 0.173425 0.190471 0.161287 0.151298 0.153092 0.143839 0.176558 0.156016 0.185879 -0.00000 3.25919572e-02 5.48200595e-01 -5.71329874e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0828 1.3934 -1.4522 2.0143 -135.4286 -131.5548 -147.6007 -2.7931 0.4110 3.3937 2.7661 6.6399 -9.4060 -2.7931 0.4110 3.3937 -54.1214 -23.9980 -14.9588 1.3337 40.9979 -0.6758 9.8041 2.7093 -10.9356 -4.7618 -5508.4613 -2925.4228 -769.0309 -108.8413 13.4679 0.6356 25.4512 39.8855 6.8641 -1417.4121 -1133.8408 -654.7910 7.2798 18.1654 -17.9061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2750.5528979 2.532E-9 5.856E-6 1.6784264,4.2211908,-5.8996171,1.629499,-0.0479103,-4.3755713 C01 [X(C9H11Cl3N1O3P1S1)] -0.0675577 0.6267895 0.4801821 0.000002188 0.000004712 -0.000000585 -0.000004330 -0.000003423 -0.000001893 -0.000002719 -0.000002939 0.000000874 -0.000001050 -0.000009796 -0.000004434 -0.000009323 -0.000004372 0.000000455 -0.000010122 0.000008536 0.000005599 0.000019160 -0.000013131 -0.000006571 0.000000829 0.000009023 0.000000529 -0.000001481 -0.000002420 0.000001741 0.000008057 -0.000006483 -0.000010434 -0.000007218 0.000008669 0.000001838 -0.000012829 0.000001385 0.000008651 0.000002013 0.000008280 -0.000002091 -0.000007885 0.000014938 -0.000001513 0.000002337 -0.000013053 -0.000003717 0.000001943 -0.000001814 -0.000000245 0.000012348 -0.000005179 0.000003534 -0.000003248 0.000010367 -0.000004183 0.000001198 0.000002921 0.000003551 0.000001305 -0.000000644 0.000000477 -0.000005870 -0.000005210 0.000006523 0.000004981 -0.000007032 -0.000000585 -0.000002931 0.000003194 0.000000439 0.000003183 0.000002863 -0.000004005 0.000000538 0.000001065 0.000001533 0.000002970 -0.000000730 0.000000623 0.000005522 0.000001149 0.000004255 0.000000423 0.000000015 0.000000636 0.000000011 -0.000000891 -0.000001001 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2286,3.2898,-.2517;-4.6559,.1536,-.1543;-2.6627,-2.4176,.0982;2.047,-1.3007,-2.0951;2.2014,-.6034,-.3004;2.0179,-1.5764,.9409;3.5492,.1222,.1356;1.1474,.6673,.0129;-.7466,-.6444,.0316;1.3669,-2.8844,.8746;4.1946,1.1487,-.6761;-.1942,.5541,-.0406;.6173,-3.0847,2.1727;3.799,2.5343,-.2018;-.9707,1.7177,-.1537;-2.3489,1.5828,-.185;-2.922,.313,-.1109;-2.0588,-.7812,-.0047;.6971,-2.9089,.0157;2.1586,-3.6231,.7345;5.2613,.966,-.5444;3.9422,.9839,-1.7269;-.1642,-2.3306,2.2762;.1478,-4.0723,2.1741;1.2926,-3.0176,3.0282;4.349,3.2847,-.7774;2.7303,2.7038,-.3355;4.0423,2.6608,.8552;-2.9797,2.4572,-.2714; Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Chlorpyrifos/ CONF2 gas EM64L-G16RevC.01 81 C1[X(C9H11Cl3NO3PS)] 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 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2286,3.2898,-.2517;-4.6559,.1536,-.1543;-2.6627,-2.4176,.0982;2.047,-1.3007,-2.0951;2.2014,-.6034,-.3004;2.0179,-1.5764,.9409;3.5492,.1222,.1356;1.1474,.6673,.0129;-.7466,-.6444,.0316;1.3669,-2.8844,.8746;4.1946,1.1487,-.6761;-.1942,.5541,-.0406;.6173,-3.0847,2.1727;3.799,2.5343,-.2018;-.9707,1.7177,-.1537;-2.3489,1.5828,-.185;-2.922,.313,-.1109;-2.0588,-.7812,-.0047;.6971,-2.9089,.0157;2.1586,-3.6231,.7345;5.2613,.966,-.5444;3.9422,.9839,-1.7269;-.1642,-2.3306,2.2762;.1478,-4.0723,2.1741;1.2926,-3.0176,3.0282;4.349,3.2847,-.7774;2.7303,2.7038,-.3355;4.0423,2.6608,.8552;-2.9797,2.4572,-.2714; Optimization Chlorpyrifos/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/gas/CONF2/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 1 2 3 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 15 17 18 5 6 7 8 10 11 12 12 18 13 19 20 14 21 22 15 23 24 25 26 27 28 16 17 29 18 1.7412 1.7418 1.7473 1.9316 1.5878 1.5916 1.6804 1.4626 1.4591 1.3474 1.3216 1.3198 1.5122 1.0895 1.0919 1.517 1.0902 1.0932 1.4035 1.091 1.0935 1.092 1.0941 1.0903 1.092 1.3852 1.395 1.0817 1.3977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 6 6 7 5 5 5 12 6 6 6 13 13 19 7 7 7 14 14 21 8 8 9 10 10 10 23 23 24 11 11 11 26 26 27 1 1 12 15 15 17 2 2 16 3 3 9 5 5 5 5 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 8 7 8 8 10 11 12 18 13 19 20 19 20 20 14 21 22 21 22 22 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 12 16 16 17 29 29 16 18 18 9 17 17 119.7311 119.1269 113.3296 99.3884 104.1916 97.7797 124.3388 122.8842 123.6119 120.5385 107.4686 109.2331 106.7446 111.6566 112.3353 109.2309 110.6877 104.3413 109.0585 111.7467 112.2079 108.4666 119.357 118.9723 121.665 110.1801 109.4807 110.9661 108.4546 109.0394 108.6667 109.3236 111.0594 110.5093 108.7568 108.5266 108.6083 121.1508 120.714 118.1353 119.747 120.2159 120.0364 119.4003 123.0236 117.5761 116.0457 121.6165 122.3368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 7 8 4 6 8 4 6 7 5 5 5 5 5 5 5 5 18 18 12 12 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 9 9 1 1 12 12 15 15 29 29 2 2 16 16 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 12 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 11 11 11 12 12 12 13 19 20 14 21 22 9 15 8 15 3 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 16 1 16 17 29 17 29 2 18 2 18 3 9 3 9 -18.4376 -149.9338 109.5022 47.8974 179.7763 -74.3575 61.4019 -70.3688 -172.1616 -144.3617 -23.0597 94.9265 96.5303 -143.1168 -27.3808 19.3801 -161.4727 179.3033 0.1799 179.9672 -0.4071 62.9492 -177.8582 -57.9166 -56.821 62.3716 -177.6868 -179.9327 -60.7401 59.2015 176.0006 -63.9889 56.6159 60.1715 -179.818 -59.2132 -61.9147 58.0958 178.7006 1.0264 -178.9564 -179.847 0.1702 179.7227 0.0118 -0.2944 179.9946 -179.8803 0.0873 -0.1688 179.7988 -0.1584 -179.7635 179.8752 0.2701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00185 0.00267 0.00271 0.00389 0.00776 0.01184 0.01340 0.01792 0.02187 0.02518 0.02689 0.02886 0.03242 0.04234 0.04330 0.04402 0.04446 0.04491 0.04548 0.04609 0.04808 0.06237 0.06469 0.09474 0.09588 0.10944 0.11604 0.12130 0.12353 0.12434 0.12507 0.12626 0.13288 0.13597 0.14221 0.15334 0.15450 0.16042 0.16581 0.16736 0.16924 0.17620 0.18519 0.19263 0.19806 0.20120 0.21674 0.22700 0.23694 0.24474 0.24923 0.26527 0.27524 0.28250 0.28942 0.29240 0.29724 0.31352 0.32169 0.33007 0.33212 0.33539 0.33560 0.33587 0.33815 0.33879 0.34492 0.34714 0.34989 0.35123 0.36404 0.37215 0.40981 0.44067 0.44477 0.45892 0.48056 0.52282 0.53670 0.58967 Angle between quadratic step and forces= 74.03 degrees. 1 2 0.00039170 0.00000016 0.00000006 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 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 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 3.29038 3.29157 3.30182 3.65024 3.00042 3.00772 3.17555 2.76391 2.75737 2.54619 2.49746 2.49408 2.85772 2.05884 2.06330 2.86670 2.06015 2.06578 2.65225 2.06168 2.06649 2.06354 2.06748 2.06040 2.06363 2.61760 2.63624 2.04406 2.64133 2.08970 2.07916 1.97797 1.73465 1.81849 1.70658 2.17012 2.14473 2.15743 2.10379 1.87568 1.90648 1.86304 1.94878 1.96062 1.90644 1.93186 1.82110 1.90343 1.95035 1.95840 1.89310 2.08317 2.07646 2.12345 1.92301 1.91080 1.93672 1.89289 1.90310 1.89659 1.90806 1.93835 1.92875 1.89816 1.89415 1.89557 2.11448 2.10686 2.06185 2.08998 2.09816 2.09503 2.08393 2.14717 2.05209 2.02538 2.12261 2.13518 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-0.00007 -0.00001 0.00005 -0.00002 0.00003 0.00002 0.00009 -0.00011 -0.00001 -0.00006 0.00009 -0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00007 -0.00004 0.00004 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00061 0.00066 0.00060 0.00068 0.00064 0.00055 0.00040 0.00043 0.00047 -0.00016 -0.00023 -0.00018 -0.00016 -0.00025 -0.00034 -0.00046 -0.00037 0.00007 -0.00003 0.00002 -0.00000 -0.00007 -0.00008 -0.00008 0.00001 -0.00000 -0.00000 -0.00004 -0.00005 -0.00004 -0.00012 -0.00006 -0.00005 -0.00001 0.00006 0.00006 -0.00001 0.00006 0.00007 -0.00008 -0.00006 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00005 -0.00003 0.00000 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00002 0.00006 -0.00004 -0.00010 0.00009 -0.00005 0.00012 -0.00008 -0.00001 -0.00007 -0.00001 0.00005 -0.00002 0.00003 0.00002 0.00009 -0.00011 -0.00001 -0.00006 0.00009 -0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00007 -0.00004 0.00004 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00061 0.00066 0.00060 0.00068 0.00064 0.00055 0.00040 0.00043 0.00047 -0.00016 -0.00023 -0.00018 -0.00016 -0.00025 -0.00034 -0.00046 -0.00037 0.00007 -0.00003 0.00002 -0.00000 -0.00007 -0.00008 -0.00008 0.00001 -0.00000 -0.00000 -0.00004 -0.00005 -0.00004 -0.00012 -0.00006 -0.00005 -0.00001 0.00006 0.00006 -0.00001 0.00006 0.00007 -0.00008 -0.00006 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00005 -0.00003 0.00000 0.00002 3.29041 3.29159 3.30184 3.65025 3.00041 3.00774 3.17556 2.76387 2.75735 2.54621 2.49746 2.49408 2.85771 2.05883 2.06331 2.86673 2.06014 2.06579 2.65223 2.06169 2.06648 2.06354 2.06749 2.06038 2.06364 2.61760 2.63624 2.04406 2.64130 2.08971 2.07914 1.97803 1.73462 1.81838 1.70666 2.17007 2.14485 2.15736 2.10378 1.87561 1.90646 1.86310 1.94876 1.96065 1.90646 1.93196 1.82099 1.90342 1.95029 1.95849 1.89307 2.08320 2.07643 2.12346 1.92300 1.91077 1.93673 1.89290 1.90310 1.89660 1.90802 1.93842 1.92871 1.89821 1.89413 1.89557 2.11448 2.10686 2.06185 2.08997 2.09817 2.09503 2.08394 2.14715 2.05210 2.02539 2.12260 2.13518 -0.32118 -2.61618 1.91178 0.83665 3.13833 -1.29723 1.07207 -1.22773 -3.00432 -2.51974 -0.40270 1.65660 1.68461 -2.49811 -0.47822 0.33778 -2.81861 3.12950 0.00311 3.14104 -0.00711 1.09860 -3.10429 -1.01091 -0.99171 1.08858 -3.10122 -3.14045 -1.06016 1.03322 3.07167 -1.11687 0.98809 1.05018 -3.13836 -1.03340 -1.08062 1.01402 3.11898 0.01783 -3.12344 -3.13891 0.00300 3.13676 0.00022 -0.00515 3.14150 -3.13946 0.00151 -0.00292 3.13806 -0.00282 -3.13750 3.13942 0.00474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001296 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.172326e-08 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 1 2 3 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 15 17 18 5 6 7 8 10 11 12 12 18 13 19 20 14 21 22 15 23 24 25 26 27 28 16 17 29 18 1.7412 1.7418 1.7473 1.9316 1.5878 1.5916 1.6804 1.4626 1.4591 1.3474 1.3216 1.3198 1.5122 1.0895 1.0919 1.517 1.0902 1.0932 1.4035 1.091 1.0935 1.092 1.0941 1.0903 1.092 1.3852 1.395 1.0817 1.3977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 7 5 5 5 12 6 6 6 13 13 19 7 7 7 14 14 21 8 8 9 10 10 10 23 23 24 11 11 11 26 26 27 1 1 12 15 15 17 2 2 16 3 3 9 5 5 5 5 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 8 7 8 8 10 11 12 18 13 19 20 19 20 20 14 21 22 21 22 22 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 12 16 16 17 29 29 16 18 18 9 17 17 119.7311 119.1269 113.3296 99.3884 104.1916 97.7797 124.3388 122.8842 123.6119 120.5385 107.4686 109.2331 106.7446 111.6566 112.3353 109.2309 110.6877 104.3413 109.0585 111.7467 112.2079 108.4666 119.357 118.9723 121.665 110.1801 109.4807 110.9661 108.4546 109.0394 108.6667 109.3236 111.0594 110.5093 108.7568 108.5266 108.6083 121.1508 120.714 118.1353 119.747 120.2159 120.0364 119.4003 123.0236 117.5761 116.0457 121.6165 122.3368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 8 4 6 8 4 6 7 5 5 5 5 5 5 5 5 18 18 12 12 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 9 9 1 1 12 12 15 15 29 29 2 2 16 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 12 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 11 11 11 12 12 12 13 19 20 14 21 22 9 15 8 15 3 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 16 1 16 17 29 17 29 2 18 2 18 3 9 3 -18.4376 -149.9338 109.5022 47.8974 179.7763 -74.3575 61.4019 -70.3688 -172.1616 -144.3617 -23.0597 94.9265 96.5303 -143.1168 -27.3808 19.3801 -161.4727 179.3033 0.1799 179.9672 -0.4071 62.9492 -177.8582 -57.9166 -56.821 62.3716 -177.6868 -179.9327 -60.7401 59.2015 176.0006 -63.9889 56.6159 60.1715 -179.818 -59.2132 -61.9147 58.0958 178.7006 1.0264 -178.9564 -179.847 0.1702 179.7227 0.0118 -0.2944 179.9946 -179.8803 0.0873 -0.1688 179.7988 -0.1584 -179.7635 179.8752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 520 A 502 A 502 815 520 89 89 2151.3319618093 29 29 29 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 -0.0370737915 0.000000 5.426478 0.000000 6.214574 3.263076 0.000000 5.445019 7.128134 5.314034 0.000000 4.589559 6.900528 5.206639 1.931623 0.000000 5.490751 6.980853 4.829635 3.048622 1.587752 0.000000 4.945243 8.210356 6.711157 3.042585 1.591619 2.424598 0.000000 2.973315 5.828396 4.903067 3.020913 1.680426 2.579349 2.466004 0.000000 3.978203 3.994243 2.611490 3.571787 2.966927 3.055826 4.364965 2.303920 0.000000 6.475722 6.823692 4.130154 3.433711 2.698153 1.462596 3.787966 3.661363 3.193057 0.000000 4.932451 8.921613 7.767922 3.553241 2.680334 3.844336 1.459138 3.161068 5.303965 5.164031 0.000000 2.744066 4.481133 3.865647 3.561441 2.673203 3.224174 3.772366 1.347384 1.321600 3.885585 4.474289 0.000000 6.872184 6.611260 3.937877 4.841574 3.844718 2.398738 4.798958 4.361530 3.521350 1.512239 6.231721 4.335607 0.000000 4.098105 8.783817 8.146382 4.621772 3.522368 4.623353 2.448323 3.250031 5.551641 6.036232 1.516990 4.460107 6.879949 0.000000 1.741194 4.003428 4.475113 4.688926 3.933356 4.580471 4.801995 2.370084 2.379897 5.263210 5.222778 1.403510 5.567463 4.839308 0.000000 2.722902 2.713999 4.022602 5.593424 5.049568 5.506098 6.084774 3.619581 2.752172 5.906450 6.576308 2.392082 6.011881 6.221123 1.385175 0.000000 4.016867 1.741821 2.750830 5.588492 5.208124 5.392442 6.478714 4.086607 2.380970 5.439613 7.187761 2.739319 5.411651 7.079075 2.404665 1.395037 0.000000 4.470311 2.764276 1.747250 4.636488 4.274155 4.259823 5.682093 3.518258 1.319809 4.114893 6.578837 2.293708 4.148365 6.733871 2.729607 2.388531 1.397729 0.000000 6.273112 6.169513 3.396532 2.977262 2.770912 2.091889 4.163713 3.604433 2.685655 1.089489 5.401429 3.576261 2.165617 6.268723 4.920949 5.430819 4.847123 3.481764 0.000000 7.379654 7.841664 5.010300 3.662367 3.192376 2.061919 4.039783 4.466650 4.219893 1.091854 5.376374 4.856457 2.175768 6.440554 6.253463 6.947288 6.482310 5.139038 1.778414 0.000000 5.968617 9.958110 8.640086 4.227812 3.447578 4.380596 2.026233 4.162257 6.246632 5.657403 1.090183 5.494177 6.734793 2.171459 6.289330 7.643643 8.220728 7.545089 6.013362 5.685275 0.000000 4.988838 8.780130 7.650224 2.991153 2.754125 4.168356 2.089445 3.307318 5.265820 5.325845 1.093164 4.487570 6.543340 2.179415 5.210586 6.504954 7.083681 6.487996 5.359246 5.519467 1.771576 0.000000 6.162986 5.679233 3.315602 5.005835 3.900989 2.667124 4.938430 3.978669 2.867171 2.148358 6.310390 3.699891 1.090995 6.746404 4.789871 5.113177 4.504649 3.345513 2.487210 3.072990 6.946926 6.623700 0.000000 7.760534 6.808465 3.865993 5.432745 4.730012 3.353742 5.772256 5.304091 4.140152 2.141420 7.194385 5.140484 1.093540 7.913433 6.339816 6.616543 5.820270 4.521885 2.512721 2.513485 7.676114 7.428359 1.772407 0.000000 7.270095 7.454533 4.958740 5.455749 4.211079 2.638174 4.828836 4.763532 4.332479 2.158942 6.285006 4.938055 1.091979 6.894746 6.137555 6.689461 6.221714 5.043026 3.072719 2.525432 6.662059 6.755974 1.777629 1.775566 0.000000 4.607638 9.554089 9.079976 5.297295 4.467365 5.658331 3.387429 4.210198 6.485164 7.048443 2.143976 5.351609 7.949684 1.094066 5.580637 6.936096 7.883006 7.628149 7.233672 7.402812 2.502610 2.522013 7.824622 8.971432 7.971360 0.000000 3.017462 7.816162 7.449859 4.427049 3.349442 4.522921 2.749083 2.602762 4.840855 5.878084 2.163038 3.641544 6.653002 1.090317 3.834396 5.203609 6.141176 5.932128 5.979934 6.442188 3.077307 2.522421 6.367425 7.673515 6.790857 1.775645 0.000000 4.456583 9.108480 8.445078 5.327196 3.921665 4.696732 2.684317 3.614430 5.876759 6.156934 2.157451 4.815444 6.817383 1.092029 5.199739 6.564444 7.412583 7.057656 6.551077 6.561286 2.513448 3.080444 6.680393 7.889295 6.672807 1.774474 1.772340 0.000000 2.874381 2.851382 4.899065 6.535672 6.017643 6.535710 6.945854 4.507467 3.833840 6.981373 7.303899 3.381479 7.044494 6.779453 2.144013 1.081670 2.150993 3.377377 6.511281 8.024010 8.379276 7.225085 6.110626 7.641728 7.688516 7.392561 5.715622 7.114678 0.000000 C9H11Cl3NO3PS 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 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0287,3.3954,-.3885;4.687,.7765,.2029;2.9777,-2.0019,.2836;-1.9391,-1.0708,2.0716;-2.0577,-.6814,.1833;-1.7065,-1.8099,-.8769;-3.4435,-.1815,-.4191;-1.119,.6311,-.2858;.894,-.4563,-.0149;-.9334,-3.0142,-.5746;-4.2339,.8832,.1898;.2218,.6724,-.1591;-.0935,-3.3318,-1.7914;-3.9513,2.2127,-.4839;.8707,1.9161,-.202;2.2513,1.9367,-.0921;2.9513,.7399,.0624;2.209,-.444,.0974;-.3156,-2.8328,.3042;-1.6545,-3.8029,-.3507;-5.2676,.5687,.0449;-4.0278,.9117,1.2629;.6138,-2.5233,-1.982;.4713,-4.2514,-1.6147;-.7213,-3.4713,-2.6739;-4.6058,2.9799,-.0596;-2.9143,2.5149,-.3348;-4.1442,2.1467,-1.5567;2.7858,2.8766,-.1211; 0.3587255 0.1963194 0.1433333 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= 502 RedAO= T EigKep= 1.25D-06 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2750.55289787713 -2750.55289787750 -0.000000000375 -2750.55289788 2 2.743753108418e+03 -1.081426684078e+04 3.168665946466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886886299 LenY= 1886615379 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8937 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.07% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.08D-14 1.11D-09 XBig12= 2.38D+02 5.32D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.08D-14 1.11D-09 XBig12= 5.86D+01 1.82D+00. 87 vectors produced by pass 2 Test12= 4.08D-14 1.11D-09 XBig12= 5.80D-01 6.73D-02. 87 vectors produced by pass 3 Test12= 4.08D-14 1.11D-09 XBig12= 3.31D-03 4.99D-03. 87 vectors produced by pass 4 Test12= 4.08D-14 1.11D-09 XBig12= 2.15D-05 5.41D-04. 81 vectors produced by pass 5 Test12= 4.08D-14 1.11D-09 XBig12= 5.37D-08 2.27D-05. 45 vectors produced by pass 6 Test12= 4.08D-14 1.11D-09 XBig12= 8.31D-11 7.51D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.11D-09 XBig12= 1.27D-13 3.81D-08. 1 vectors produced by pass 8 Test12= 4.08D-14 1.11D-09 XBig12= 1.85D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 565 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.904 -16.632 222.830 -0.357 -6.690 150.577 344.486 -28.831 329.622 11.238 -17.679 247.021 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38073.700S 2023-03-27T05:22:38.000 -101.58332 -101.58264 -101.57723 -88.81600 -77.21728 -19.19191 -19.16744 -19.16718 -14.35926 -10.31866 -10.30685 -10.27832 -10.27622 -10.24492 -10.23987 -10.23957 -10.17225 -10.17088 -9.49780 -9.49705 -9.49205 -7.90397 -7.26274 -7.26203 -7.25681 -7.25251 -7.25203 -7.25172 -7.25128 -7.24700 -7.24615 -6.69707 -5.86846 -5.86058 -5.86038 -4.85982 -4.85866 -4.85731 -1.12893 -1.08158 -1.05248 -1.00763 -0.91609 -0.91046 -0.87594 -0.81600 -0.80180 -0.76976 -0.76663 -0.73855 -0.69231 -0.67018 -0.65791 -0.63735 -0.61512 -0.56811 -0.56331 -0.53668 -0.52155 -0.50009 -0.49638 -0.48647 -0.48368 -0.46660 -0.46263 -0.45513 -0.43873 -0.43597 -0.42928 -0.41699 -0.40437 -0.39761 -0.39058 -0.38960 -0.38792 -0.37284 -0.36294 -0.35484 -0.34815 -0.34596 -0.34171 -0.33778 -0.33552 -0.32278 -0.31649 -0.30816 -0.26850 -0.25684 -0.25200 -0.07433 -0.05378 -0.02859 -0.00878 -0.00569 0.00507 0.00982 0.01590 0.01978 0.02449 0.02777 0.02970 0.03324 0.03505 0.03666 0.04322 0.04934 0.05539 0.05783 0.06206 0.06489 0.06848 0.07073 0.07180 0.07614 0.08283 0.08717 0.09198 0.09232 0.09658 0.09772 0.09886 0.10419 0.10696 0.11061 0.11338 0.11668 0.11825 0.12312 0.12861 0.13068 0.13706 0.13923 0.13964 0.14570 0.14719 0.15015 0.15457 0.15928 0.16243 0.16819 0.16966 0.17508 0.17555 0.18180 0.18323 0.19034 0.19516 0.19840 0.20191 0.20600 0.20696 0.21091 0.21634 0.22020 0.22487 0.23104 0.23448 0.23647 0.24090 0.24237 0.24567 0.24728 0.25791 0.25901 0.26047 0.26799 0.27051 0.27103 0.27238 0.28220 0.28354 0.29025 0.29192 0.29939 0.30413 0.30844 0.31103 0.31633 0.32494 0.32801 0.32978 0.33747 0.34154 0.35346 0.35896 0.36004 0.36851 0.37353 0.37727 0.38320 0.39461 0.40513 0.40855 0.41496 0.42152 0.42592 0.43239 0.43868 0.44100 0.44506 0.45390 0.45771 0.46367 0.46606 0.47004 0.47755 0.49339 0.49675 0.50933 0.52140 0.52830 0.53590 0.54762 0.55338 0.56002 0.56535 0.57072 0.58023 0.58854 0.59499 0.60101 0.60739 0.61205 0.61454 0.62068 0.62807 0.63365 0.63722 0.64561 0.65721 0.66674 0.67423 0.68776 0.69153 0.69864 0.70160 0.70455 0.70711 0.72011 0.72614 0.73883 0.76300 0.76728 0.78071 0.79679 0.80587 0.80923 0.82146 0.82726 0.83409 0.83535 0.83991 0.84284 0.84862 0.85348 0.86268 0.86876 0.87529 0.89032 0.89532 0.89562 0.90655 0.91386 0.91818 0.93009 0.93618 0.93740 0.94266 0.95713 0.96090 0.96300 0.97761 0.98525 0.99386 1.00023 1.00986 1.01240 1.02059 1.05334 1.06218 1.07414 1.08318 1.09256 1.10091 1.11439 1.12579 1.14061 1.14271 1.16849 1.19835 1.20164 1.20245 1.21944 1.23308 1.24797 1.25108 1.25465 1.26046 1.26907 1.28177 1.29930 1.30399 1.32182 1.33485 1.34604 1.36041 1.37813 1.38390 1.41583 1.43821 1.47106 1.47424 1.49332 1.50831 1.52495 1.53764 1.54486 1.55594 1.55683 1.57076 1.57554 1.58500 1.59351 1.60657 1.61336 1.62355 1.63250 1.64322 1.66127 1.66546 1.67632 1.69856 1.71281 1.73018 1.73618 1.74416 1.75489 1.76185 1.76503 1.78124 1.78968 1.79983 1.82156 1.82762 1.84358 1.85267 1.85914 1.86794 1.88051 1.90742 1.91400 1.94561 1.96483 1.98955 2.01062 2.01476 2.02056 2.02487 2.05861 2.07876 2.08988 2.10261 2.12011 2.13259 2.16851 2.18118 2.20775 2.22490 2.24944 2.26933 2.27869 2.28349 2.29464 2.31609 2.32170 2.33773 2.34656 2.39660 2.43046 2.45274 2.47660 2.47962 2.48176 2.48830 2.49919 2.51080 2.51483 2.52009 2.56191 2.57302 2.57747 2.58646 2.59078 2.59991 2.61712 2.63051 2.63922 2.65810 2.66400 2.66814 2.67386 2.71714 2.72449 2.73923 2.74514 2.75546 2.77339 2.78585 2.80199 2.82513 2.84317 2.85245 2.85962 2.86986 2.88786 2.89174 2.90470 2.95338 2.97381 2.98845 3.01610 3.04195 3.07822 3.09898 3.10929 3.14715 3.15273 3.17487 3.22482 3.26961 3.28061 3.31916 3.33471 3.41220 3.43276 3.45969 3.53428 3.64996 3.77733 3.80118 3.80597 3.81447 3.81586 3.82067 3.82579 3.94297 3.95313 3.98074 4.00789 4.06893 4.21377 4.22230 4.34202 4.48292 5.01966 5.06530 5.07380 5.10689 5.12102 5.18028 5.23714 5.42227 5.51794 5.69927 7.22944 8.00411 9.76091 9.79610 9.80994 13.94885 14.00181 14.05018 17.37080 17.39804 17.50260 23.50248 23.79919 23.83323 23.84868 23.91197 23.93470 23.96783 23.98418 24.04750 25.78476 25.84246 25.88852 26.09123 26.16116 26.29979 26.57076 26.70706 26.75721 35.65601 49.89916 49.90751 49.93961 163.34931 189.20659 215.75342 215.79303 215.80889 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 0.349386 0.485094 0.437244 -0.109377 -0.085788 0.008682 0.034604 -0.055895 0.353165 -0.284885 -0.195437 -1.720570 -0.405025 -0.491018 1.433446 -1.459153 0.646392 -0.810033 0.198896 0.178407 0.173425 0.190471 0.161287 0.151298 0.153092 0.143839 0.176558 0.156016 0.185879 -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 Cl Cl Cl S P O O O N C C C C C C C C C 0.349386 0.485094 0.437244 -0.109377 -0.085788 0.008682 0.034604 -0.055895 0.353165 0.092417 0.168459 -1.720570 0.060652 -0.014605 1.433446 -1.273273 0.646392 -0.810033 -0.00000 3.25919827e-02 5.48200610e-01 -5.71329896e-01 2.49903714e+02 -1.66322670e+01 2.22829654e+02 -3.57220492e-01 -6.69033130e+00 1.50577369e+02 -1.6617 -0.7794 -0.0029 -0.0024 -0.0018 2.0497 17.4261 27.5331 31.6090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4206 27.5270 31.6086 53.7232 62.8177 67.9877 87.8643 93.2542 132.5990 145.7280 161.5079 178.4761 198.2105 218.0842 227.0975 243.7879 250.8846 262.1465 299.4287 308.5705 338.3025 360.6064 386.8276 403.9566 433.6701 440.7028 464.9951 469.7176 522.3719 558.9938 624.4085 654.5093 680.3211 725.5888 747.3058 778.5387 810.4037 818.2833 823.5732 837.1143 917.1599 956.9593 961.7014 981.5329 1026.6806 1065.4997 1094.1114 1115.4767 1120.9182 1178.5029 1189.2692 1191.0102 1280.2805 1302.9270 1315.1407 1320.6743 1368.4457 1398.1949 1399.8832 1425.0779 1427.5894 1445.8949 1480.6298 1485.5200 1499.0558 1504.6973 1514.2682 1519.5914 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guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlorpyrifos/ CONF2 gas Redundant internal coordinates found in file. 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1.081670 2.150993 3.377377 6.511281 8.024010 8.379276 7.225085 6.110626 7.641728 7.688516 7.392561 5.715622 7.114678 0.000000 C9H11Cl3NO3PS 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 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0287,3.3954,-.3885;4.687,.7765,.2029;2.9777,-2.0019,.2836;-1.9391,-1.0708,2.0716;-2.0577,-.6814,.1833;-1.7065,-1.8099,-.8769;-3.4435,-.1815,-.4191;-1.119,.6311,-.2858;.894,-.4563,-.0149;-.9334,-3.0142,-.5746;-4.2339,.8832,.1898;.2218,.6724,-.1591;-.0935,-3.3318,-1.7914;-3.9513,2.2127,-.4839;.8707,1.9161,-.202;2.2513,1.9367,-.0921;2.9513,.7399,.0624;2.209,-.444,.0974;-.3156,-2.8328,.3042;-1.6545,-3.8029,-.3507;-5.2676,.5687,.0449;-4.0278,.9117,1.2629;.6138,-2.5233,-1.982;.4713,-4.2514,-1.6147;-.7213,-3.4713,-2.6739;-4.6058,2.9799,-.0596;-2.9143,2.5149,-.3348;-4.1442,2.1467,-1.5567;2.7858,2.8766,-.1211; 0.3587255 0.1963194 0.1433333 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= 502 RedAO= T EigKep= 1.25D-06 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2750.55289787716 -2750.55289787715 0.000000000015 -2750.55289788 2 2.743753108422e+03 -1.081426684085e+04 3.168665946530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886886299 LenY= 1886615379 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. PT605.200S 2023-03-27T05:24:01.000 -101.58332 -101.58264 -101.57723 -88.81600 -77.21728 -19.19191 -19.16744 -19.16718 -14.35926 -10.31866 -10.30685 -10.27832 -10.27622 -10.24492 -10.23987 -10.23957 -10.17225 -10.17088 -9.49780 -9.49705 -9.49205 -7.90397 -7.26274 -7.26203 -7.25681 -7.25251 -7.25203 -7.25172 -7.25128 -7.24700 -7.24615 -6.69707 -5.86846 -5.86058 -5.86038 -4.85982 -4.85866 -4.85731 -1.12893 -1.08158 -1.05248 -1.00763 -0.91609 -0.91046 -0.87594 -0.81600 -0.80180 -0.76976 -0.76663 -0.73855 -0.69231 -0.67018 -0.65791 -0.63735 -0.61512 -0.56811 -0.56331 -0.53668 -0.52155 -0.50009 -0.49638 -0.48647 -0.48368 -0.46660 -0.46263 -0.45513 -0.43873 -0.43597 -0.42928 -0.41699 -0.40437 -0.39761 -0.39058 -0.38960 -0.38792 -0.37284 -0.36294 -0.35484 -0.34815 -0.34596 -0.34171 -0.33778 -0.33552 -0.32278 -0.31649 -0.30816 -0.26850 -0.25684 -0.25200 -0.07433 -0.05378 -0.02859 -0.00878 -0.00569 0.00507 0.00982 0.01590 0.01978 0.02449 0.02777 0.02970 0.03324 0.03505 0.03666 0.04322 0.04934 0.05539 0.05783 0.06206 0.06489 0.06848 0.07073 0.07180 0.07614 0.08283 0.08717 0.09198 0.09232 0.09658 0.09772 0.09886 0.10419 0.10696 0.11061 0.11338 0.11668 0.11825 0.12312 0.12861 0.13068 0.13706 0.13923 0.13964 0.14570 0.14719 0.15015 0.15457 0.15928 0.16243 0.16819 0.16966 0.17508 0.17555 0.18180 0.18323 0.19034 0.19516 0.19840 0.20191 0.20600 0.20696 0.21091 0.21634 0.22020 0.22487 0.23104 0.23448 0.23647 0.24090 0.24237 0.24567 0.24728 0.25791 0.25901 0.26047 0.26799 0.27051 0.27103 0.27238 0.28220 0.28354 0.29025 0.29192 0.29939 0.30413 0.30844 0.31103 0.31633 0.32494 0.32801 0.32978 0.33747 0.34154 0.35346 0.35896 0.36004 0.36851 0.37353 0.37727 0.38320 0.39461 0.40513 0.40855 0.41496 0.42152 0.42592 0.43239 0.43868 0.44100 0.44506 0.45390 0.45771 0.46367 0.46606 0.47004 0.47755 0.49339 0.49675 0.50933 0.52140 0.52830 0.53590 0.54762 0.55338 0.56002 0.56535 0.57072 0.58023 0.58854 0.59499 0.60101 0.60739 0.61205 0.61454 0.62068 0.62807 0.63365 0.63722 0.64561 0.65721 0.66674 0.67423 0.68776 0.69153 0.69864 0.70160 0.70455 0.70711 0.72011 0.72614 0.73883 0.76300 0.76728 0.78071 0.79679 0.80587 0.80923 0.82146 0.82726 0.83409 0.83535 0.83991 0.84284 0.84862 0.85348 0.86268 0.86876 0.87529 0.89032 0.89532 0.89562 0.90655 0.91386 0.91818 0.93009 0.93618 0.93740 0.94266 0.95713 0.96090 0.96300 0.97761 0.98525 0.99386 1.00023 1.00986 1.01240 1.02059 1.05334 1.06218 1.07414 1.08318 1.09256 1.10091 1.11439 1.12579 1.14061 1.14271 1.16849 1.19835 1.20164 1.20245 1.21944 1.23308 1.24797 1.25108 1.25465 1.26046 1.26907 1.28177 1.29930 1.30399 1.32182 1.33485 1.34604 1.36041 1.37813 1.38390 1.41583 1.43821 1.47106 1.47424 1.49332 1.50831 1.52495 1.53764 1.54486 1.55594 1.55683 1.57076 1.57554 1.58500 1.59351 1.60657 1.61336 1.62355 1.63250 1.64322 1.66127 1.66546 1.67632 1.69856 1.71281 1.73018 1.73618 1.74416 1.75489 1.76185 1.76503 1.78124 1.78968 1.79983 1.82156 1.82762 1.84358 1.85267 1.85914 1.86794 1.88051 1.90742 1.91400 1.94561 1.96483 1.98955 2.01062 2.01476 2.02056 2.02487 2.05861 2.07876 2.08988 2.10261 2.12011 2.13259 2.16851 2.18118 2.20775 2.22490 2.24944 2.26933 2.27869 2.28349 2.29464 2.31609 2.32170 2.33773 2.34656 2.39660 2.43046 2.45274 2.47660 2.47962 2.48176 2.48830 2.49919 2.51080 2.51483 2.52009 2.56191 2.57302 2.57747 2.58646 2.59078 2.59991 2.61712 2.63051 2.63922 2.65810 2.66400 2.66814 2.67386 2.71714 2.72449 2.73923 2.74514 2.75546 2.77339 2.78585 2.80199 2.82513 2.84317 2.85245 2.85962 2.86986 2.88786 2.89174 2.90470 2.95338 2.97381 2.98845 3.01610 3.04195 3.07822 3.09898 3.10929 3.14715 3.15273 3.17487 3.22482 3.26961 3.28061 3.31916 3.33471 3.41220 3.43276 3.45969 3.53428 3.64996 3.77733 3.80118 3.80597 3.81447 3.81586 3.82067 3.82579 3.94297 3.95313 3.98074 4.00789 4.06893 4.21377 4.22230 4.34202 4.48292 5.01966 5.06530 5.07380 5.10689 5.12102 5.18028 5.23714 5.42227 5.51794 5.69927 7.22944 8.00411 9.76091 9.79610 9.80994 13.94885 14.00181 14.05018 17.37080 17.39804 17.50260 23.50248 23.79919 23.83323 23.84868 23.91197 23.93470 23.96783 23.98418 24.04750 25.78476 25.84246 25.88852 26.09123 26.16116 26.29979 26.57076 26.70706 26.75721 35.65601 49.89916 49.90751 49.93961 163.34931 189.20659 215.75342 215.79303 215.80889 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 0.349386 0.485094 0.437244 -0.109377 -0.085788 0.008682 0.034604 -0.055895 0.353165 -0.284885 -0.195437 -1.720570 -0.405025 -0.491018 1.433446 -1.459153 0.646392 -0.810033 0.198896 0.178407 0.173425 0.190471 0.161287 0.151298 0.153092 0.143839 0.176558 0.156016 0.185879 -0.00000 0.0828 1.3934 -1.4522 2.0143 -135.4286 -131.5548 -147.6007 -2.7931 0.4110 3.3937 2.7661 6.6399 -9.4060 -2.7931 0.4110 3.3937 -54.1214 -23.9980 -14.9588 1.3337 40.9979 -0.6758 9.8041 2.7093 -10.9356 -4.7618 -5508.4613 -2925.4228 -769.0309 -108.8413 13.4679 0.6356 25.4512 39.8855 6.8641 -1417.4121 -1133.8408 -654.7910 7.2798 18.1654 -17.9061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-03-27T00:00:00.000 0 Wavefunction Chlorpyrifos/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2750.5528979 RMSD=2.845e-10 Dipole=-0.0675577,0.6267895,0.4801821 Quadrupole=1.6784267,4.2211907,-5.8996174,1.6294989,-0.0479102,-4.3755713 PG=C01 [X(C9H11Cl3N1O3P1S1)] 0 -0.2285816849 3.2897702257 -0.2517092233 0 -4.6559392953 0.1535806289 -0.1543354944 0 -2.6626767272 -2.4175628353 0.098232865 0 2.0469593279 -1.300652841 -2.0951197558 0 2.2013864038 -0.6034207948 -0.3003536431 0 2.0178950488 -1.576383543 0.940868478 0 3.5492362498 0.1221957488 0.1355735006 0 1.1473635318 0.6672999562 0.0129142069 0 -0.7466311836 -0.6443719827 0.0315694507 0 1.3668874724 -2.8844322713 0.874646789 0 4.1946342218 1.1487123825 -0.6760969345 0 -0.1941870654 0.5540556861 -0.0405688194 0 0.6173284301 -3.084680217 2.1726948139 0 3.7989717772 2.5342670645 -0.2018101569 0 -0.9707038042 1.7177017867 -0.1536588851 0 -2.348934071 1.5827681827 -0.1850426545 0 -2.9219734986 0.3130192905 -0.110930688 0 -2.0588248282 -0.7812118446 -0.0047280552 0 0.6971154424 -2.9088996571 0.0156983458 0 2.158623719 -3.6231148457 0.7344800551 0 5.2613044473 0.9660126313 -0.5444389727 0 3.9422166283 0.9839474045 -1.7268799056 0 -0.1642409615 -2.3305512237 2.2761829078 0 0.1477900875 -4.0722842943 2.1740646538 0 1.2926232616 -3.017559498 3.0282002448 0 4.3489672908 3.2847253197 -0.7773943321 0 2.7302536131 2.7038171407 -0.3355482307 0 4.0422784261 2.6608124828 0.8552208282 0 -2.9796869575 2.4572434198 -0.2713720862 Gaussian 16 27-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H11Cl3NO3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2286,3.2898,-.2517;-4.6559,.1536,-.1543;-2.6627,-2.4176,.0982;2.047,-1.3007,-2.0951;2.2014,-.6034,-.3004;2.0179,-1.5764,.9409;3.5492,.1222,.1356;1.1474,.6673,.0129;-.7466,-.6444,.0316;1.3669,-2.8844,.8746;4.1946,1.1487,-.6761;-.1942,.5541,-.0406;.6173,-3.0847,2.1727;3.799,2.5343,-.2018;-.9707,1.7177,-.1537;-2.3489,1.5828,-.185;-2.922,.313,-.1109;-2.0588,-.7812,-.0047;.6971,-2.9089,.0157;2.1586,-3.6231,.7345;5.2613,.966,-.5444;3.9422,.9839,-1.7269;-.1642,-2.3306,2.2762;.1478,-4.0723,2.1741;1.2926,-3.0176,3.0282;4.349,3.2847,-.7774;2.7303,2.7038,-.3355;4.0423,2.6608,.8552;-2.9797,2.4572,-.2714; oldchk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/gas/CONF2/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Chlorpyrifos/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 815 520 89 89 2151.3319618093 29 29 29 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 -0.0370737915 0.000000 5.426478 0.000000 6.214574 3.263076 0.000000 5.445019 7.128134 5.314034 0.000000 4.589559 6.900528 5.206639 1.931623 0.000000 5.490751 6.980853 4.829635 3.048622 1.587752 0.000000 4.945243 8.210356 6.711157 3.042585 1.591619 2.424598 0.000000 2.973315 5.828396 4.903067 3.020913 1.680426 2.579349 2.466004 0.000000 3.978203 3.994243 2.611490 3.571787 2.966927 3.055826 4.364965 2.303920 0.000000 6.475722 6.823692 4.130154 3.433711 2.698153 1.462596 3.787966 3.661363 3.193057 0.000000 4.932451 8.921613 7.767922 3.553241 2.680334 3.844336 1.459138 3.161068 5.303965 5.164031 0.000000 2.744066 4.481133 3.865647 3.561441 2.673203 3.224174 3.772366 1.347384 1.321600 3.885585 4.474289 0.000000 6.872184 6.611260 3.937877 4.841574 3.844718 2.398738 4.798958 4.361530 3.521350 1.512239 6.231721 4.335607 0.000000 4.098105 8.783817 8.146382 4.621772 3.522368 4.623353 2.448323 3.250031 5.551641 6.036232 1.516990 4.460107 6.879949 0.000000 1.741194 4.003428 4.475113 4.688926 3.933356 4.580471 4.801995 2.370084 2.379897 5.263210 5.222778 1.403510 5.567463 4.839308 0.000000 2.722902 2.713999 4.022602 5.593424 5.049568 5.506098 6.084774 3.619581 2.752172 5.906450 6.576308 2.392082 6.011881 6.221123 1.385175 0.000000 4.016867 1.741821 2.750830 5.588492 5.208124 5.392442 6.478714 4.086607 2.380970 5.439613 7.187761 2.739319 5.411651 7.079075 2.404665 1.395037 0.000000 4.470311 2.764276 1.747250 4.636488 4.274155 4.259823 5.682093 3.518258 1.319809 4.114893 6.578837 2.293708 4.148365 6.733871 2.729607 2.388531 1.397729 0.000000 6.273112 6.169513 3.396532 2.977262 2.770912 2.091889 4.163713 3.604433 2.685655 1.089489 5.401429 3.576261 2.165617 6.268723 4.920949 5.430819 4.847123 3.481764 0.000000 7.379654 7.841664 5.010300 3.662367 3.192376 2.061919 4.039783 4.466650 4.219893 1.091854 5.376374 4.856457 2.175768 6.440554 6.253463 6.947288 6.482310 5.139038 1.778414 0.000000 5.968617 9.958110 8.640086 4.227812 3.447578 4.380596 2.026233 4.162257 6.246632 5.657403 1.090183 5.494177 6.734793 2.171459 6.289330 7.643643 8.220728 7.545089 6.013362 5.685275 0.000000 4.988838 8.780130 7.650224 2.991153 2.754125 4.168356 2.089445 3.307318 5.265820 5.325845 1.093164 4.487570 6.543340 2.179415 5.210586 6.504954 7.083681 6.487996 5.359246 5.519467 1.771576 0.000000 6.162986 5.679233 3.315602 5.005835 3.900989 2.667124 4.938430 3.978669 2.867171 2.148358 6.310390 3.699891 1.090995 6.746404 4.789871 5.113177 4.504649 3.345513 2.487210 3.072990 6.946926 6.623700 0.000000 7.760534 6.808465 3.865993 5.432745 4.730012 3.353742 5.772256 5.304091 4.140152 2.141420 7.194385 5.140484 1.093540 7.913433 6.339816 6.616543 5.820270 4.521885 2.512721 2.513485 7.676114 7.428359 1.772407 0.000000 7.270095 7.454533 4.958740 5.455749 4.211079 2.638174 4.828836 4.763532 4.332479 2.158942 6.285006 4.938055 1.091979 6.894746 6.137555 6.689461 6.221714 5.043026 3.072719 2.525432 6.662059 6.755974 1.777629 1.775566 0.000000 4.607638 9.554089 9.079976 5.297295 4.467365 5.658331 3.387429 4.210198 6.485164 7.048443 2.143976 5.351609 7.949684 1.094066 5.580637 6.936096 7.883006 7.628149 7.233672 7.402812 2.502610 2.522013 7.824622 8.971432 7.971360 0.000000 3.017462 7.816162 7.449859 4.427049 3.349442 4.522921 2.749083 2.602762 4.840855 5.878084 2.163038 3.641544 6.653002 1.090317 3.834396 5.203609 6.141176 5.932128 5.979934 6.442188 3.077307 2.522421 6.367425 7.673515 6.790857 1.775645 0.000000 4.456583 9.108480 8.445078 5.327196 3.921665 4.696732 2.684317 3.614430 5.876759 6.156934 2.157451 4.815444 6.817383 1.092029 5.199739 6.564444 7.412583 7.057656 6.551077 6.561286 2.513448 3.080444 6.680393 7.889295 6.672807 1.774474 1.772340 0.000000 2.874381 2.851382 4.899065 6.535672 6.017643 6.535710 6.945854 4.507467 3.833840 6.981373 7.303899 3.381479 7.044494 6.779453 2.144013 1.081670 2.150993 3.377377 6.511281 8.024010 8.379276 7.225085 6.110626 7.641728 7.688516 7.392561 5.715622 7.114678 0.000000 C9H11Cl3NO3PS 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 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0287,3.3954,-.3885;4.687,.7765,.2029;2.9777,-2.0019,.2836;-1.9391,-1.0708,2.0716;-2.0577,-.6814,.1833;-1.7065,-1.8099,-.8769;-3.4435,-.1815,-.4191;-1.119,.6311,-.2858;.894,-.4563,-.0149;-.9334,-3.0142,-.5746;-4.2339,.8832,.1898;.2218,.6724,-.1591;-.0935,-3.3318,-1.7914;-3.9513,2.2127,-.4839;.8707,1.9161,-.202;2.2513,1.9367,-.0921;2.9513,.7399,.0624;2.209,-.444,.0974;-.3156,-2.8328,.3042;-1.6545,-3.8029,-.3507;-5.2676,.5687,.0449;-4.0278,.9117,1.2629;.6138,-2.5233,-1.982;.4713,-4.2514,-1.6147;-.7213,-3.4713,-2.6739;-4.6058,2.9799,-.0596;-2.9143,2.5149,-.3348;-4.1442,2.1467,-1.5567;2.7858,2.8766,-.1211; 0.3587255 0.1963194 0.1433333 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= 502 RedAO= T EigKep= 1.25D-06 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 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= 513 513 513 513 513 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2750.55289787716 -2750.55289787751 -0.000000000347 -2750.55289788 2 2.743753108421e+03 -1.081426684085e+04 3.168665946530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886886299 LenY= 1886615379 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 4.2056 294.80 0.0419 0.000 89 90 0.70063 -2750.39834333 2 Singlet-A 4.3107 287.62 0.0042 0.000 88 90 0.70228 3 Singlet-A 4.6431 267.03 0.0735 0.000 86 91 -0.15932 87 90 0.64935 88 91 0.13651 89 91 0.15899 4 Singlet-A 4.7588 260.54 0.0308 0.000 87 90 -0.17711 87 91 -0.13758 88 91 0.21581 89 91 0.62844 5 Singlet-A 4.8672 254.73 0.0267 0.000 87 91 0.10619 88 91 0.65069 89 91 -0.22516 6 Singlet-A 5.3220 232.97 0.0001 0.000 87 92 0.38369 88 92 -0.13474 89 92 0.56934 7 Singlet-A 5.4406 227.89 0.0706 0.000 85 90 0.49196 86 90 0.19992 87 91 0.42909 8 Singlet-A 5.4565 227.22 0.0947 0.000 85 90 0.46835 86 90 -0.20140 87 91 -0.45053 9 Singlet-A 5.6653 218.85 0.0044 0.000 87 92 -0.22509 88 92 0.59388 89 92 0.29453 10 Singlet-A 5.7749 214.70 0.0013 0.000 87 92 0.53657 88 92 0.34754 89 92 -0.28317 PT19353.500S 2023-03-27T06:04:27.000 -101.58332 -101.58264 -101.57723 -88.81600 -77.21728 -19.19191 -19.16744 -19.16718 -14.35926 -10.31866 -10.30685 -10.27832 -10.27622 -10.24492 -10.23987 -10.23957 -10.17225 -10.17088 -9.49780 -9.49705 -9.49205 -7.90397 -7.26274 -7.26203 -7.25681 -7.25251 -7.25203 -7.25172 -7.25128 -7.24700 -7.24615 -6.69707 -5.86846 -5.86058 -5.86038 -4.85982 -4.85866 -4.85731 -1.12893 -1.08158 -1.05248 -1.00763 -0.91609 -0.91046 -0.87594 -0.81600 -0.80180 -0.76976 -0.76663 -0.73855 -0.69231 -0.67018 -0.65791 -0.63735 -0.61512 -0.56811 -0.56331 -0.53668 -0.52155 -0.50009 -0.49638 -0.48647 -0.48368 -0.46660 -0.46263 -0.45513 -0.43873 -0.43597 -0.42928 -0.41699 -0.40437 -0.39761 -0.39058 -0.38960 -0.38792 -0.37284 -0.36294 -0.35484 -0.34815 -0.34596 -0.34171 -0.33778 -0.33552 -0.32278 -0.31649 -0.30816 -0.26850 -0.25684 -0.25200 -0.07433 -0.05378 -0.02859 -0.00878 -0.00569 0.00507 0.00982 0.01590 0.01978 0.02449 0.02777 0.02970 0.03324 0.03505 0.03666 0.04322 0.04934 0.05539 0.05783 0.06206 0.06489 0.06848 0.07073 0.07180 0.07614 0.08283 0.08717 0.09198 0.09232 0.09658 0.09772 0.09886 0.10419 0.10696 0.11061 0.11338 0.11668 0.11825 0.12312 0.12861 0.13068 0.13706 0.13923 0.13964 0.14570 0.14719 0.15015 0.15457 0.15928 0.16243 0.16819 0.16966 0.17508 0.17555 0.18180 0.18323 0.19034 0.19516 0.19840 0.20191 0.20600 0.20696 0.21091 0.21634 0.22020 0.22487 0.23104 0.23448 0.23647 0.24090 0.24237 0.24567 0.24728 0.25791 0.25901 0.26047 0.26799 0.27051 0.27103 0.27238 0.28220 0.28354 0.29025 0.29192 0.29939 0.30413 0.30844 0.31103 0.31633 0.32494 0.32801 0.32978 0.33747 0.34154 0.35346 0.35896 0.36004 0.36851 0.37353 0.37727 0.38320 0.39461 0.40513 0.40855 0.41496 0.42152 0.42592 0.43239 0.43868 0.44100 0.44506 0.45390 0.45771 0.46367 0.46606 0.47004 0.47755 0.49339 0.49675 0.50933 0.52140 0.52830 0.53590 0.54762 0.55338 0.56002 0.56535 0.57072 0.58023 0.58854 0.59499 0.60101 0.60739 0.61205 0.61454 0.62068 0.62807 0.63365 0.63722 0.64561 0.65721 0.66674 0.67423 0.68776 0.69153 0.69864 0.70160 0.70455 0.70711 0.72011 0.72614 0.73883 0.76300 0.76728 0.78071 0.79679 0.80587 0.80923 0.82146 0.82726 0.83409 0.83535 0.83991 0.84284 0.84862 0.85348 0.86268 0.86876 0.87529 0.89032 0.89532 0.89562 0.90655 0.91386 0.91818 0.93009 0.93618 0.93740 0.94266 0.95713 0.96090 0.96300 0.97761 0.98525 0.99386 1.00023 1.00986 1.01240 1.02059 1.05334 1.06218 1.07414 1.08318 1.09256 1.10091 1.11439 1.12579 1.14061 1.14271 1.16849 1.19835 1.20164 1.20245 1.21944 1.23308 1.24797 1.25108 1.25465 1.26046 1.26907 1.28177 1.29930 1.30399 1.32182 1.33485 1.34604 1.36041 1.37813 1.38390 1.41583 1.43821 1.47106 1.47424 1.49332 1.50831 1.52495 1.53764 1.54486 1.55594 1.55683 1.57076 1.57554 1.58500 1.59351 1.60657 1.61336 1.62355 1.63250 1.64322 1.66127 1.66546 1.67632 1.69856 1.71281 1.73018 1.73618 1.74416 1.75489 1.76185 1.76503 1.78124 1.78968 1.79983 1.82156 1.82762 1.84358 1.85267 1.85914 1.86794 1.88051 1.90742 1.91400 1.94561 1.96483 1.98955 2.01062 2.01476 2.02056 2.02487 2.05861 2.07876 2.08988 2.10261 2.12011 2.13259 2.16851 2.18118 2.20775 2.22490 2.24944 2.26933 2.27869 2.28349 2.29464 2.31609 2.32170 2.33773 2.34656 2.39660 2.43046 2.45274 2.47660 2.47962 2.48176 2.48830 2.49919 2.51080 2.51483 2.52009 2.56191 2.57302 2.57747 2.58646 2.59078 2.59991 2.61712 2.63051 2.63922 2.65810 2.66400 2.66814 2.67386 2.71714 2.72449 2.73923 2.74514 2.75546 2.77339 2.78585 2.80199 2.82513 2.84317 2.85245 2.85962 2.86986 2.88786 2.89174 2.90470 2.95338 2.97381 2.98845 3.01610 3.04195 3.07822 3.09898 3.10929 3.14715 3.15273 3.17487 3.22482 3.26961 3.28061 3.31916 3.33471 3.41220 3.43276 3.45969 3.53428 3.64996 3.77733 3.80118 3.80597 3.81447 3.81586 3.82067 3.82579 3.94297 3.95313 3.98074 4.00789 4.06893 4.21377 4.22230 4.34202 4.48292 5.01966 5.06530 5.07380 5.10689 5.12102 5.18028 5.23714 5.42227 5.51794 5.69927 7.22944 8.00411 9.76091 9.79610 9.80994 13.94885 14.00181 14.05018 17.37080 17.39804 17.50260 23.50248 23.79919 23.83323 23.84868 23.91197 23.93470 23.96783 23.98418 24.04750 25.78476 25.84246 25.88852 26.09123 26.16116 26.29979 26.57076 26.70706 26.75721 35.65601 49.89916 49.90751 49.93961 163.34931 189.20659 215.75342 215.79303 215.80889 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 0.349386 0.485094 0.437244 -0.109377 -0.085788 0.008682 0.034604 -0.055895 0.353165 -0.284885 -0.195437 -1.720570 -0.405025 -0.491018 1.433446 -1.459153 0.646392 -0.810033 0.198896 0.178407 0.173425 0.190471 0.161287 0.151298 0.153092 0.143839 0.176558 0.156016 0.185879 -0.00000 0.0828 1.3934 -1.4522 2.0143 -135.4286 -131.5548 -147.6007 -2.7931 0.4110 3.3937 2.7661 6.6399 -9.4060 -2.7931 0.4110 3.3937 -54.1214 -23.9980 -14.9588 1.3337 40.9979 -0.6758 9.8041 2.7093 -10.9356 -4.7618 -5508.4613 -2925.4228 -769.0309 -108.8413 13.4679 0.6356 25.4512 39.8855 6.8641 -1417.4121 -1133.8408 -654.7910 7.2798 18.1654 -17.9061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-03-27T00:00:00.000 0 Electronic spectrum Chlorpyrifos/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2750.5528979 RMSD=3.352e-10 PG=C01 [X(C9H11Cl3N1O3P1S1)] 0 -0.2285816849 3.2897702257 -0.2517092233 0 -4.6559392953 0.1535806289 -0.1543354944 0 -2.6626767272 -2.4175628353 0.098232865 0 2.0469593279 -1.300652841 -2.0951197558 0 2.2013864038 -0.6034207948 -0.3003536431 0 2.0178950488 -1.576383543 0.940868478 0 3.5492362498 0.1221957488 0.1355735006 0 1.1473635318 0.6672999562 0.0129142069 0 -0.7466311836 -0.6443719827 0.0315694507 0 1.3668874724 -2.8844322713 0.874646789 0 4.1946342218 1.1487123825 -0.6760969345 0 -0.1941870654 0.5540556861 -0.0405688194 0 0.6173284301 -3.084680217 2.1726948139 0 3.7989717772 2.5342670645 -0.2018101569 0 -0.9707038042 1.7177017867 -0.1536588851 0 -2.348934071 1.5827681827 -0.1850426545 0 -2.9219734986 0.3130192905 -0.110930688 0 -2.0588248282 -0.7812118446 -0.0047280552 0 0.6971154424 -2.9088996571 0.0156983458 0 2.158623719 -3.6231148457 0.7344800551 0 5.2613044473 0.9660126313 -0.5444389727 0 3.9422166283 0.9839474045 -1.7268799056 0 -0.1642409615 -2.3305512237 2.2761829078 0 0.1477900875 -4.0722842943 2.1740646538 0 1.2926232616 -3.017559498 3.0282002448 0 4.3489672908 3.2847253197 -0.7773943321 0 2.7302536131 2.7038171407 -0.3355482307 0 4.0422784261 2.6608124828 0.8552208282 0 -2.9796869575 2.4572434198 -0.2713720862 Gaussian 16 27-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H11Cl3NO3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2286,3.2898,-.2517;-4.6559,.1536,-.1543;-2.6627,-2.4176,.0982;2.047,-1.3007,-2.0951;2.2014,-.6034,-.3004;2.0179,-1.5764,.9409;3.5492,.1222,.1356;1.1474,.6673,.0129;-.7466,-.6444,.0316;1.3669,-2.8844,.8746;4.1946,1.1487,-.6761;-.1942,.5541,-.0406;.6173,-3.0847,2.1727;3.799,2.5343,-.2018;-.9707,1.7177,-.1537;-2.3489,1.5828,-.185;-2.922,.313,-.1109;-2.0588,-.7812,-.0047;.6971,-2.9089,.0157;2.1586,-3.6231,.7345;5.2613,.966,-.5444;3.9422,.9839,-1.7269;-.1642,-2.3306,2.2762;.1478,-4.0723,2.1741;1.2926,-3.0176,3.0282;4.349,3.2847,-.7774;2.7303,2.7038,-.3355;4.0423,2.6608,.8552;-2.9797,2.4572,-.2714; oldchk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/gas/CONF2/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlorpyrifos/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 949 A 841 A 841 1244 949 89 89 2151.3319618093 29 29 29 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 -0.0370737915 0.000000 5.426478 0.000000 6.214574 3.263076 0.000000 5.445019 7.128134 5.314034 0.000000 4.589559 6.900528 5.206639 1.931623 0.000000 5.490751 6.980853 4.829635 3.048622 1.587752 0.000000 4.945243 8.210356 6.711157 3.042585 1.591619 2.424598 0.000000 2.973315 5.828396 4.903067 3.020913 1.680426 2.579349 2.466004 0.000000 3.978203 3.994243 2.611490 3.571787 2.966927 3.055826 4.364965 2.303920 0.000000 6.475722 6.823692 4.130154 3.433711 2.698153 1.462596 3.787966 3.661363 3.193057 0.000000 4.932451 8.921613 7.767922 3.553241 2.680334 3.844336 1.459138 3.161068 5.303965 5.164031 0.000000 2.744066 4.481133 3.865647 3.561441 2.673203 3.224174 3.772366 1.347384 1.321600 3.885585 4.474289 0.000000 6.872184 6.611260 3.937877 4.841574 3.844718 2.398738 4.798958 4.361530 3.521350 1.512239 6.231721 4.335607 0.000000 4.098105 8.783817 8.146382 4.621772 3.522368 4.623353 2.448323 3.250031 5.551641 6.036232 1.516990 4.460107 6.879949 0.000000 1.741194 4.003428 4.475113 4.688926 3.933356 4.580471 4.801995 2.370084 2.379897 5.263210 5.222778 1.403510 5.567463 4.839308 0.000000 2.722902 2.713999 4.022602 5.593424 5.049568 5.506098 6.084774 3.619581 2.752172 5.906450 6.576308 2.392082 6.011881 6.221123 1.385175 0.000000 4.016867 1.741821 2.750830 5.588492 5.208124 5.392442 6.478714 4.086607 2.380970 5.439613 7.187761 2.739319 5.411651 7.079075 2.404665 1.395037 0.000000 4.470311 2.764276 1.747250 4.636488 4.274155 4.259823 5.682093 3.518258 1.319809 4.114893 6.578837 2.293708 4.148365 6.733871 2.729607 2.388531 1.397729 0.000000 6.273112 6.169513 3.396532 2.977262 2.770912 2.091889 4.163713 3.604433 2.685655 1.089489 5.401429 3.576261 2.165617 6.268723 4.920949 5.430819 4.847123 3.481764 0.000000 7.379654 7.841664 5.010300 3.662367 3.192376 2.061919 4.039783 4.466650 4.219893 1.091854 5.376374 4.856457 2.175768 6.440554 6.253463 6.947288 6.482310 5.139038 1.778414 0.000000 5.968617 9.958110 8.640086 4.227812 3.447578 4.380596 2.026233 4.162257 6.246632 5.657403 1.090183 5.494177 6.734793 2.171459 6.289330 7.643643 8.220728 7.545089 6.013362 5.685275 0.000000 4.988838 8.780130 7.650224 2.991153 2.754125 4.168356 2.089445 3.307318 5.265820 5.325845 1.093164 4.487570 6.543340 2.179415 5.210586 6.504954 7.083681 6.487996 5.359246 5.519467 1.771576 0.000000 6.162986 5.679233 3.315602 5.005835 3.900989 2.667124 4.938430 3.978669 2.867171 2.148358 6.310390 3.699891 1.090995 6.746404 4.789871 5.113177 4.504649 3.345513 2.487210 3.072990 6.946926 6.623700 0.000000 7.760534 6.808465 3.865993 5.432745 4.730012 3.353742 5.772256 5.304091 4.140152 2.141420 7.194385 5.140484 1.093540 7.913433 6.339816 6.616543 5.820270 4.521885 2.512721 2.513485 7.676114 7.428359 1.772407 0.000000 7.270095 7.454533 4.958740 5.455749 4.211079 2.638174 4.828836 4.763532 4.332479 2.158942 6.285006 4.938055 1.091979 6.894746 6.137555 6.689461 6.221714 5.043026 3.072719 2.525432 6.662059 6.755974 1.777629 1.775566 0.000000 4.607638 9.554089 9.079976 5.297295 4.467365 5.658331 3.387429 4.210198 6.485164 7.048443 2.143976 5.351609 7.949684 1.094066 5.580637 6.936096 7.883006 7.628149 7.233672 7.402812 2.502610 2.522013 7.824622 8.971432 7.971360 0.000000 3.017462 7.816162 7.449859 4.427049 3.349442 4.522921 2.749083 2.602762 4.840855 5.878084 2.163038 3.641544 6.653002 1.090317 3.834396 5.203609 6.141176 5.932128 5.979934 6.442188 3.077307 2.522421 6.367425 7.673515 6.790857 1.775645 0.000000 4.456583 9.108480 8.445078 5.327196 3.921665 4.696732 2.684317 3.614430 5.876759 6.156934 2.157451 4.815444 6.817383 1.092029 5.199739 6.564444 7.412583 7.057656 6.551077 6.561286 2.513448 3.080444 6.680393 7.889295 6.672807 1.774474 1.772340 0.000000 2.874381 2.851382 4.899065 6.535672 6.017643 6.535710 6.945854 4.507467 3.833840 6.981373 7.303899 3.381479 7.044494 6.779453 2.144013 1.081670 2.150993 3.377377 6.511281 8.024010 8.379276 7.225085 6.110626 7.641728 7.688516 7.392561 5.715622 7.114678 0.000000 C9H11Cl3NO3PS 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 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0287,3.3954,-.3885;4.687,.7765,.2029;2.9777,-2.0019,.2836;-1.9391,-1.0708,2.0716;-2.0577,-.6814,.1833;-1.7065,-1.8099,-.8769;-3.4435,-.1815,-.4191;-1.119,.6311,-.2858;.894,-.4563,-.0149;-.9334,-3.0142,-.5746;-4.2339,.8832,.1898;.2218,.6724,-.1591;-.0935,-3.3318,-1.7914;-3.9513,2.2127,-.4839;.8707,1.9161,-.202;2.2513,1.9367,-.0921;2.9513,.7399,.0624;2.209,-.444,.0974;-.3156,-2.8328,.3042;-1.6545,-3.8029,-.3507;-5.2676,.5687,.0449;-4.0278,.9117,1.2629;.6138,-2.5233,-1.982;.4713,-4.2514,-1.6147;-.7213,-3.4713,-2.6739;-4.6058,2.9799,-.0596;-2.9143,2.5149,-.3348;-4.1442,2.1467,-1.5567;2.7858,2.8766,-.1211; 0.3587255 0.1963194 0.1433333 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= 841 RedAO= T EigKep= 1.06D-06 NBF= 841 NBsUse= 840 1.00D-06 EigRej= 6.85D-07 NBFU= 840 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= 936 936 936 936 936 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2750.55582775185 -2750.65057803532 -0.094750283468 -2750.64680038352 0.003777651798 -2750.65314409909 -0.006343715574 -2750.65322955059 -0.000085451499 -2750.65325798226 -0.000028431672 -2750.65326006945 -0.000002087181 -2750.65326028636 -0.000000216916 -2750.65326031803 -0.000000031670 -2750.65326031953 -0.000000001502 -2750.65326031995 -0.000000000417 -2750.65326031998 -0.000000000029 -2750.65326031997 0.000000000014 -2750.65326031992 0.000000000042 -2750.65326032 14 2.743412652194e+03 -1.081479706643e+04 3.169436265898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1885619487 LenY= 1884717937 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. PT21107.300S 2023-03-27T06:48:29.000 -101.58069 -101.57934 -101.57473 -88.81229 -77.20181 -19.18960 -19.16623 -19.16593 -14.35572 -10.31420 -10.30272 -10.27425 -10.27235 -10.24244 -10.23736 -10.23587 -10.17094 -10.16940 -9.49530 -9.49387 -9.48959 -7.89970 -7.25945 -7.25808 -7.25356 -7.25043 -7.24993 -7.24897 -7.24851 -7.24495 -7.24413 -6.67777 -5.86320 -5.85692 -5.85680 -4.84110 -4.83973 -4.83818 -1.12179 -1.07537 -1.04704 -1.00215 -0.91154 -0.90560 -0.87191 -0.81210 -0.79684 -0.76797 -0.76263 -0.73121 -0.68717 -0.66640 -0.65397 -0.63531 -0.61005 -0.56418 -0.55984 -0.53304 -0.51795 -0.49771 -0.49486 -0.48421 -0.48118 -0.46372 -0.45967 -0.45189 -0.43753 -0.43375 -0.42732 -0.41570 -0.40363 -0.39628 -0.39004 -0.38748 -0.38742 -0.37135 -0.36114 -0.35343 -0.34705 -0.34463 -0.34048 -0.33650 -0.33377 -0.32236 -0.31409 -0.30620 -0.26642 -0.25519 -0.25066 -0.07362 -0.05333 -0.02915 -0.00897 -0.00657 0.00461 0.00907 0.01498 0.01991 0.02375 0.02529 0.02844 0.03194 0.03438 0.03457 0.04217 0.04914 0.05278 0.05586 0.06025 0.06328 0.06622 0.06866 0.06980 0.07445 0.08075 0.08490 0.08876 0.09067 0.09383 0.09555 0.09770 0.10070 0.10409 0.10829 0.10965 0.11403 0.11425 0.12039 0.12318 0.12751 0.13268 0.13391 0.13599 0.14185 0.14436 0.14453 0.15051 0.15445 0.15657 0.16076 0.16511 0.16817 0.17187 0.17679 0.17747 0.18341 0.18633 0.19063 0.19415 0.19653 0.19873 0.20225 0.20557 0.20691 0.21280 0.21576 0.22109 0.22156 0.22864 0.23018 0.23224 0.23589 0.24060 0.24398 0.24572 0.24721 0.25082 0.25519 0.25889 0.26113 0.26959 0.27281 0.27558 0.27986 0.28322 0.28643 0.28805 0.29084 0.29276 0.29524 0.30083 0.30566 0.30750 0.30857 0.31509 0.31715 0.31901 0.32806 0.33059 0.33416 0.33667 0.34278 0.34654 0.34870 0.35131 0.35576 0.36059 0.36174 0.36642 0.37078 0.37315 0.37580 0.37999 0.38731 0.38772 0.39180 0.39624 0.39939 0.40010 0.40625 0.41388 0.41563 0.42292 0.42450 0.42907 0.43345 0.43440 0.44053 0.44816 0.44984 0.45838 0.46359 0.47025 0.47565 0.48262 0.49187 0.49376 0.49676 0.50506 0.51114 0.51437 0.51832 0.52323 0.52872 0.52937 0.53646 0.54403 0.54480 0.55388 0.55503 0.55997 0.56431 0.57178 0.57766 0.58143 0.58649 0.58871 0.59088 0.59597 0.59987 0.60353 0.60444 0.61161 0.61819 0.61926 0.62688 0.62896 0.63277 0.63798 0.64831 0.64863 0.65370 0.65850 0.66521 0.66619 0.67266 0.67806 0.68354 0.69127 0.69904 0.71038 0.71626 0.72118 0.72488 0.73142 0.73397 0.74771 0.75549 0.75893 0.76218 0.76918 0.77113 0.77420 0.77809 0.79137 0.79987 0.80945 0.81187 0.82364 0.83693 0.84549 0.84770 0.85514 0.86414 0.86813 0.86926 0.87375 0.89242 0.89356 0.90336 0.90455 0.90842 0.92161 0.93181 0.93596 0.94517 0.95310 0.95670 0.96705 0.97388 0.97700 0.98894 0.99755 1.00670 1.00720 1.01205 1.01936 1.03153 1.04143 1.04545 1.05310 1.05628 1.05725 1.06544 1.07314 1.07846 1.08349 1.09078 1.09324 1.09978 1.10313 1.10806 1.11040 1.11421 1.11699 1.12476 1.12785 1.13477 1.13973 1.14486 1.14840 1.15191 1.15381 1.16412 1.16520 1.16885 1.16943 1.17414 1.18121 1.18527 1.19475 1.19894 1.20097 1.20617 1.20781 1.21149 1.21878 1.22465 1.23167 1.23569 1.23735 1.24913 1.25381 1.26113 1.26251 1.27244 1.27928 1.28260 1.29009 1.29143 1.29403 1.30763 1.30956 1.31830 1.32034 1.32841 1.33431 1.33926 1.34268 1.34867 1.35906 1.36164 1.36698 1.37424 1.38327 1.38491 1.39199 1.40318 1.40531 1.40874 1.41652 1.42150 1.43108 1.43935 1.44446 1.45782 1.46132 1.47560 1.48333 1.48434 1.49208 1.50043 1.51294 1.51952 1.52123 1.53457 1.55284 1.56284 1.56880 1.57384 1.57956 1.60335 1.60781 1.61837 1.63073 1.63537 1.64916 1.66960 1.67493 1.69391 1.69966 1.71012 1.72344 1.73259 1.73694 1.75252 1.76213 1.77939 1.78706 1.78812 1.80216 1.80444 1.81928 1.83077 1.83820 1.84457 1.85855 1.86100 1.86664 1.88139 1.89667 1.91349 1.92427 1.93993 1.95175 1.95254 1.95778 1.97121 1.98517 1.99152 1.99570 2.00787 2.02104 2.03192 2.03939 2.04819 2.06356 2.06828 2.07328 2.08062 2.09220 2.09697 2.10484 2.11350 2.11699 2.12642 2.13151 2.13663 2.14103 2.14523 2.14911 2.16179 2.16589 2.17713 2.18245 2.19072 2.19464 2.19961 2.21888 2.22070 2.23083 2.24443 2.24847 2.25226 2.25563 2.26257 2.27005 2.28295 2.28518 2.29853 2.30465 2.31760 2.32757 2.33378 2.35409 2.36789 2.36923 2.38947 2.40442 2.44382 2.45361 2.46944 2.48200 2.48809 2.50082 2.50645 2.55193 2.57312 2.58605 2.59308 2.59877 2.62441 2.64952 2.66447 2.66808 2.68201 2.70496 2.71854 2.72606 2.74467 2.76617 2.79121 2.80005 2.80996 2.82199 2.83149 2.83721 2.85643 2.87246 2.87583 2.88715 2.89558 2.90216 2.91093 2.92805 2.93220 2.93985 2.94924 2.95708 2.95831 2.97095 2.97567 2.98106 2.98979 3.01394 3.02395 3.03868 3.06144 3.08841 3.09576 3.10634 3.11621 3.13182 3.13466 3.16616 3.16796 3.17728 3.19218 3.19878 3.20442 3.21374 3.22046 3.22563 3.23163 3.24690 3.25203 3.27849 3.29300 3.30477 3.31420 3.32061 3.34132 3.35111 3.35842 3.37365 3.37699 3.38647 3.39143 3.41307 3.41989 3.42489 3.46452 3.49469 3.52436 3.54116 3.55508 3.56265 3.57605 3.58021 3.60803 3.61220 3.62289 3.62902 3.64301 3.65327 3.66034 3.67104 3.67902 3.69672 3.73630 3.74545 3.76449 3.79266 3.80432 3.82849 3.83289 3.84691 3.85510 3.86167 3.87582 3.91283 3.93004 3.93686 3.94217 3.95814 4.03040 4.07685 4.08378 4.10019 4.13316 4.14603 4.15997 4.16594 4.18222 4.18648 4.20446 4.21984 4.24320 4.26512 4.28565 4.29231 4.30176 4.30677 4.31232 4.31704 4.32232 4.33168 4.33690 4.34641 4.36339 4.37707 4.38277 4.39467 4.40771 4.41444 4.41756 4.43026 4.46148 4.50267 4.50610 4.51534 4.51953 4.53581 4.56741 4.57245 4.59183 4.59285 4.61265 4.62573 4.63321 4.65718 4.67913 4.69421 4.70864 4.73287 4.73733 4.75361 4.76557 4.83086 4.85020 4.88318 4.89245 4.90798 5.06459 5.11484 5.12670 5.12872 5.13830 5.15027 5.15831 5.16005 5.16942 5.17862 5.18745 5.20837 5.21723 5.22837 5.23481 5.24026 5.25519 5.25833 5.26793 5.27781 5.31040 5.32593 5.33795 5.34072 5.35500 5.38039 5.39195 5.40960 5.44477 5.46165 5.47745 5.48725 5.52881 5.54579 5.56475 5.58425 5.59687 5.64803 5.67008 5.68374 5.70504 5.74220 5.75544 5.76390 5.77920 5.79779 5.80900 5.83425 5.84830 5.86790 5.88183 5.88821 5.90895 5.91851 5.98433 6.00686 6.03715 6.19441 6.34274 6.35419 6.41511 6.49518 6.73792 6.97929 7.07851 7.10004 7.12171 7.16679 7.19782 7.20624 7.21222 7.22010 7.24630 7.25969 7.28105 7.36083 7.38777 7.39168 7.41950 7.42508 7.44307 7.47243 7.47501 7.50125 7.53945 7.56514 7.70773 7.72278 7.73944 7.79375 7.84645 7.87847 7.88140 7.88531 7.95229 7.95574 7.98592 8.04699 8.17092 8.20013 8.21374 8.22371 8.24432 8.25278 8.26634 8.28550 8.36339 8.37199 8.40566 8.41513 8.77848 10.01453 10.09757 10.12753 10.41400 10.56396 10.70582 11.14127 11.48808 14.24091 14.26779 14.31932 14.38763 14.39101 14.39974 14.42114 14.43144 14.46273 14.52777 14.53859 14.54614 14.72693 14.79287 14.85068 14.88775 14.95541 15.05527 17.51704 17.56405 17.78756 24.12794 24.22318 24.24322 24.48236 24.50376 24.84851 25.15477 25.30134 25.60442 25.91601 26.08355 26.18318 26.83434 27.11139 27.24327 28.03551 28.34405 28.63465 36.37170 50.17545 50.18676 50.25744 164.37620 189.40569 216.03582 216.11804 216.14317 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H -0.349370 -0.229599 -0.510876 -0.671703 1.214483 -0.514321 -0.510918 -0.597905 -0.721649 0.151713 0.028657 0.495737 -0.541106 -0.500727 1.188951 -0.761495 1.046328 -0.101698 0.206446 0.153977 0.152356 0.186602 0.177256 0.152223 0.152046 0.150886 0.236132 0.158617 0.158958 -0.00000 -0.0558 1.3116 -1.5985 2.0685 -134.7248 -131.2305 -146.5068 -2.7291 0.9797 3.4766 2.7626 6.2569 -9.0194 -2.7291 0.9797 3.4766 -55.9026 -23.7490 -15.0575 0.8384 38.1646 -2.1524 9.1016 2.3991 -10.8417 -5.1433 -5494.5557 -2926.8833 -767.6792 -104.0351 19.1610 1.8991 25.2780 40.4605 6.8575 -1414.2610 -1126.7763 -652.2699 7.9305 18.6095 -16.4912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-03-27T00:00:00.000 0 Single Point Chlorpyrifos/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2750.6532603 RMSD=1.054e-09 Dipole=-0.0075274,0.6098664,0.538771 Quadrupole=1.7186829,3.9387239,-5.6574067,1.683029,0.3864047,-4.3037688 PG=C01 [X(C9H11Cl3N1O3P1S1)] 0 -0.2285816849 3.2897702257 -0.2517092233 0 -4.6559392953 0.1535806289 -0.1543354944 0 -2.6626767272 -2.4175628353 0.098232865 0 2.0469593279 -1.300652841 -2.0951197558 0 2.2013864038 -0.6034207948 -0.3003536431 0 2.0178950488 -1.576383543 0.940868478 0 3.5492362498 0.1221957488 0.1355735006 0 1.1473635318 0.6672999562 0.0129142069 0 -0.7466311836 -0.6443719827 0.0315694507 0 1.3668874724 -2.8844322713 0.874646789 0 4.1946342218 1.1487123825 -0.6760969345 0 -0.1941870654 0.5540556861 -0.0405688194 0 0.6173284301 -3.084680217 2.1726948139 0 3.7989717772 2.5342670645 -0.2018101569 0 -0.9707038042 1.7177017867 -0.1536588851 0 -2.348934071 1.5827681827 -0.1850426545 0 -2.9219734986 0.3130192905 -0.110930688 0 -2.0588248282 -0.7812118446 -0.0047280552 0 0.6971154424 -2.9088996571 0.0156983458 0 2.158623719 -3.6231148457 0.7344800551 0 5.2613044473 0.9660126313 -0.5444389727 0 3.9422166283 0.9839474045 -1.7268799056 0 -0.1642409615 -2.3305512237 2.2761829078 0 0.1477900875 -4.0722842943 2.1740646538 0 1.2926232616 -3.017559498 3.0282002448 0 4.3489672908 3.2847253197 -0.7773943321 0 2.7302536131 2.7038171407 -0.3355482307 0 4.0422784261 2.6608124828 0.8552208282 0 -2.9796869575 2.4572434198 -0.2713720862