Gaussian 16 GINC-VELLON ALCAMI Optimization Chlorethoxyfos CONF112 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 85 85 444 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C6H11Cl4O3PS)] C1[X(C6H11Cl4O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 324.91316099999995 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1538,-1.0822,1.7834;-2.0987,-1.4199,-1.313;-1.7228,1.4115,-1.6767;-3.5678,.4533,.3147;1.7493,1.8589,1.5726;1.7501,.323,.4319;.2686,-.0769,-.1519;2.5588,.3669,-.9295;2.287,-.9846,1.133;-.895,.1658,.5347;2.3876,1.446,-1.8817;2.3901,-2.2713,.4651;-2.0375,.1358,-.4932;3.7399,1.8319,-2.417;2.2022,-3.3533,1.4943;-.8932,1.1337,1.0451;1.7287,1.0853,-2.671;1.9056,2.2987,-1.399;1.6374,-2.355,-.3201;3.3755,-2.328,.0036;4.3851,2.2157,-1.6268;4.2369,.99,-2.8986;3.6167,2.6179,-3.1618;1.2058,-3.3178,1.9339;2.3216,-4.3228,1.0108;2.9422,-3.2854,2.2915; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461298/Gau-1445092.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461298/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Chlorethoxyfos CONF112 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 0 1 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 (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 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 13 13 6 7 8 9 10 11 12 13 16 14 17 18 15 19 20 21 22 23 24 25 26 1.7844 1.7596 1.7684 1.7593 1.9131 1.6419 1.584 1.5778 1.3726 1.4493 1.4534 1.5372 1.0942 1.5048 1.0896 1.092 1.505 1.091 1.0896 1.0899 1.0899 1.0898 1.0896 1.09 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 1 1 1 7 7 13 8 8 8 14 14 17 9 9 9 15 15 19 2 2 2 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 6 6 6 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 12 7 13 16 13 16 16 14 17 18 17 18 18 15 19 20 19 20 20 3 4 10 4 10 10 21 22 23 22 23 23 24 25 26 25 26 26 114.0269 119.3633 113.6099 99.3142 105.2589 103.3665 122.9571 121.6685 123.616 110.4468 110.2731 107.0044 106.9892 112.8531 109.289 108.5716 107.5132 110.0688 111.7538 110.7098 108.1706 108.2637 110.4684 107.7543 110.5371 111.4168 108.3693 109.4001 110.0761 110.7705 109.3896 107.5271 109.6297 111.3729 111.6449 109.0547 108.812 107.9668 107.859 111.511 108.8146 111.7525 107.9448 108.8862 107.79 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 9 5 7 9 5 7 8 6 6 6 6 6 6 6 6 6 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 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 12 12 12 12 12 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 1 13 16 14 17 18 15 19 20 2 3 4 2 3 4 2 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -30.2518 -158.36 94.9275 -51.3307 73.1205 -178.6337 -179.5503 55.0106 -48.714 -79.9197 160.0422 39.8043 138.5201 -100.4153 17.193 -149.8219 -28.6572 89.5531 -61.3704 179.1358 60.3016 58.7788 -60.7149 -179.5492 -178.73 61.7763 -57.058 -63.044 58.8163 177.903 178.5402 -59.5996 59.4871 57.8887 179.7489 -61.1644 63.5127 -177.5307 -58.6184 -57.6094 61.3471 -179.7406 -178.1687 -59.2121 59.7002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 459 A 444 A 724 459 2047.9783101401 26 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= 444 RedAO= T EigKep= 9.61D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Berny optimization. local minimum Step number 44 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00380 0.00505 0.00562 0.00666 0.00688 0.01244 0.02076 0.03023 0.04976 0.05262 0.05487 0.05629 0.05653 0.05816 0.05953 0.05998 0.06134 0.08155 0.09609 0.10104 0.11051 0.11335 0.11948 0.12935 0.13466 0.13515 0.14565 0.14879 0.15251 0.15595 0.15834 0.15961 0.16027 0.16267 0.18029 0.18400 0.19609 0.20663 0.21705 0.22108 0.22270 0.23230 0.23808 0.24811 0.25789 0.26843 0.27449 0.29008 0.30343 0.31544 0.32267 0.32602 0.34106 0.34294 0.34598 0.34732 0.34763 0.34827 0.34835 0.34865 0.34888 0.34920 0.35094 0.35363 0.37646 0.37692 0.41920 0.44059 0.50540 0.54281 0.55057 -4.38542015e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.44769 3.38711 3.40908 3.39008 3.65959 3.13831 3.00503 2.99860 2.61331 2.78588 2.79998 2.93645 2.06194 2.84984 2.06198 2.06274 2.84914 2.06120 2.06029 2.06425 2.06433 2.06601 2.06402 2.06643 2.06435 1.99613 2.09328 1.98871 1.71848 1.82808 1.80142 2.16947 2.13556 2.14290 1.92237 1.95033 1.84921 1.87839 1.97212 1.89250 1.87016 1.88166 1.88359 1.95616 1.95671 1.91216 1.86967 1.89129 1.86866 1.95477 1.96312 1.91248 1.90987 1.92354 1.94674 1.89920 1.86727 1.91585 1.93517 1.93433 1.90101 1.90497 1.89370 1.89375 1.93531 1.89965 1.93593 1.89450 1.90499 1.89251 -0.63675 -2.87791 1.55266 -0.99314 1.18059 3.05521 3.11582 0.92176 -0.86888 -1.48420 2.66889 0.58004 -3.13156 -1.02283 1.04119 -2.83671 -0.72457 1.33691 -1.09915 3.09600 1.03799 1.01351 -1.07452 -3.13254 -3.13092 1.06423 -0.99378 -1.06024 1.05820 3.14036 -3.12107 -1.00262 1.07953 1.00325 3.12169 -1.07934 1.08064 -3.11975 -1.03901 -0.99083 1.09197 -3.11049 3.12924 -1.07115 1.00959 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 -0.00003 0.00004 -0.00012 -0.00010 0.00028 -0.00005 -0.00012 -0.00016 -0.00012 -0.00023 -0.00015 0.00002 0.00007 0.00003 -0.00000 0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00008 0.00008 -0.00016 -0.00000 -0.00026 0.00014 0.00023 0.00007 -0.00019 -0.00013 0.00028 -0.00001 -0.00004 0.00001 0.00009 0.00006 -0.00003 -0.00017 0.00005 0.00004 0.00001 0.00006 -0.00009 -0.00001 0.00001 -0.00010 0.00015 0.00014 -0.00007 0.00012 -0.00024 0.00002 -0.00003 0.00006 -0.00005 -0.00000 -0.00001 -0.00003 -0.00002 0.00004 0.00000 -0.00002 0.00003 0.00129 0.00127 0.00128 0.00113 0.00118 0.00104 -0.00045 -0.00038 -0.00042 0.00177 0.00178 0.00165 -0.00163 -0.00161 -0.00147 0.00013 0.00005 0.00009 0.00112 0.00109 0.00123 0.00127 0.00124 0.00139 0.00140 0.00137 0.00152 -0.00025 -0.00030 -0.00029 -0.00034 -0.00040 -0.00039 -0.00026 -0.00032 -0.00031 -0.00025 -0.00028 -0.00023 -0.00023 -0.00026 -0.00022 -0.00016 -0.00019 -0.00015 -0.00038 0.00003 -0.00006 0.00010 0.00008 -0.00026 0.00005 0.00013 0.00015 0.00012 0.00024 0.00015 -0.00002 -0.00008 -0.00003 0.00000 -0.00005 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00008 -0.00009 0.00016 0.00001 0.00026 -0.00014 -0.00025 -0.00006 0.00019 0.00013 -0.00029 0.00001 0.00003 -0.00002 -0.00008 -0.00006 0.00003 0.00018 -0.00006 -0.00004 -0.00001 -0.00006 0.00009 0.00002 -0.00001 0.00010 -0.00015 -0.00014 0.00008 -0.00013 0.00025 -0.00002 0.00003 -0.00006 0.00005 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00003 -0.00136 -0.00133 -0.00135 -0.00126 -0.00132 -0.00118 0.00044 0.00037 0.00042 -0.00182 -0.00184 -0.00169 0.00160 0.00158 0.00143 -0.00024 -0.00016 -0.00020 -0.00115 -0.00110 -0.00126 -0.00129 -0.00125 -0.00141 -0.00143 -0.00139 -0.00155 0.00023 0.00030 0.00028 0.00033 0.00039 0.00038 0.00025 0.00032 0.00030 0.00018 0.00020 0.00016 0.00017 0.00018 0.00014 0.00010 0.00011 0.00007 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 -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 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00007 -0.00006 -0.00007 -0.00013 -0.00014 -0.00014 -0.00001 -0.00001 -0.00000 -0.00005 -0.00006 -0.00004 -0.00003 -0.00003 -0.00003 -0.00010 -0.00011 -0.00011 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 3.44769 3.38711 3.40907 3.39007 3.65957 3.13832 3.00503 2.99860 2.61331 2.78588 2.79999 2.93645 2.06194 2.84983 2.06198 2.06275 2.84914 2.06119 2.06029 2.06425 2.06433 2.06601 2.06402 2.06643 2.06435 1.99613 2.09328 1.98872 1.71847 1.82807 1.80143 2.16946 2.13555 2.14288 1.92238 1.95034 1.84921 1.87838 1.97212 1.89249 1.87015 1.88166 1.88360 1.95617 1.95671 1.91216 1.86967 1.89128 1.86866 1.95477 1.96313 1.91248 1.90987 1.92353 1.94674 1.89921 1.86725 1.91586 1.93517 1.93433 1.90101 1.90497 1.89369 1.89375 1.93530 1.89965 1.93594 1.89449 1.90499 1.89251 -0.63682 -2.87797 1.55259 -0.99328 1.18045 3.05507 3.11581 0.92175 -0.86888 -1.48425 2.66884 0.58000 -3.13159 -1.02286 1.04115 -2.83681 -0.72467 1.33679 -1.09918 3.09598 1.03796 1.01349 -1.07453 -3.13256 -3.13096 1.06421 -0.99382 -1.06025 1.05820 3.14035 -3.12108 -1.00263 1.07952 1.00324 3.12169 -1.07935 1.08057 -3.11983 -1.03909 -0.99090 1.09189 -3.11056 3.12917 -1.07122 1.00951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000476 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.967209e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 13 13 6 7 8 9 10 11 12 13 16 14 17 18 15 19 20 21 22 23 24 25 26 1.8244 1.7924 1.804 1.794 1.9366 1.6607 1.5902 1.5868 1.3829 1.4742 1.4817 1.5539 1.0911 1.5081 1.0912 1.0916 1.5077 1.0907 1.0903 1.0924 1.0924 1.0933 1.0922 1.0935 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 8 6 6 6 1 1 1 7 7 13 8 8 8 14 14 17 9 9 9 15 15 19 2 2 2 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 6 6 6 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 12 7 13 16 13 16 16 14 17 18 17 18 18 15 19 20 19 20 20 3 4 10 4 10 10 21 22 23 22 23 23 24 25 26 25 26 26 114.3699 119.9362 113.9448 98.4616 104.741 103.2139 124.3014 122.3584 122.7789 110.1439 111.7456 105.9518 107.6241 112.9939 108.4321 107.1523 107.8111 107.9218 112.08 112.111 109.5589 107.1244 108.3628 107.0665 112.0001 112.4783 109.5773 109.4277 110.2105 111.5399 108.8162 106.9868 109.7703 110.8769 110.829 108.9199 109.1466 108.5008 108.5041 110.8849 108.8418 110.9205 108.5466 109.148 108.4328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 9 5 7 9 5 7 8 6 6 6 6 6 6 6 6 6 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 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 12 12 12 12 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 1 13 16 14 17 18 15 19 20 2 3 4 2 3 4 2 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -36.4831 -164.8919 88.9608 -56.903 67.6427 175.0509 178.5233 52.8129 -49.7829 -85.0383 152.9164 33.2339 -179.4251 -58.6039 59.6557 -162.5312 -41.5146 76.5991 -62.9767 177.3879 59.4722 58.07 -61.5654 -179.4811 -179.3885 60.9761 -56.9396 -60.7472 60.6306 179.9292 -178.8239 -57.4461 61.8525 57.482 178.8598 -61.8416 61.9161 -178.7483 -59.5311 -56.7705 62.565 -178.2178 179.2923 -61.3721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0337285251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1538,-1.0822,1.7834;-2.0987,-1.4199,-1.313;-1.7228,1.4115,-1.6767;-3.5678,.4533,.3147;1.7494,1.8589,1.5726;1.7501,.323,.4319;.2686,-.0769,-.1519;2.5588,.3669,-.9295;2.287,-.9846,1.133;-.895,.1658,.5347;2.3876,1.446,-1.8817;2.3901,-2.2713,.4651;-2.0375,.1359,-.4932;3.7399,1.8319,-2.417;2.2022,-3.3533,1.4943;-.8932,1.1337,1.0451;1.7287,1.0852,-2.671;1.9056,2.2987,-1.399;1.6374,-2.355,-.3201;3.3755,-2.328,.0036;4.3851,2.2157,-1.6269;4.2369,.99,-2.8986;3.6167,2.6179,-3.1618;1.2058,-3.3178,1.9339;2.3216,-4.3229,1.0108;2.9422,-3.2854,2.2915; 0.000000 3.254946 0.000000 4.302894 2.879293 0.000000 3.215925 2.883816 2.878871 0.000000 4.138004 5.821043 4.776350 5.641767 0.000000 3.497745 4.571231 4.206200 5.320786 1.913114 0.000000 2.603694 2.959048 2.916491 3.900813 2.985570 1.641871 0.000000 4.821139 5.003252 4.470042 6.252219 3.023430 1.584042 2.459023 0.000000 3.503116 5.040567 5.451062 6.084041 2.927028 1.577835 2.559082 2.480797 0.000000 1.784360 2.716119 2.669692 2.697204 3.306994 2.651760 1.372613 3.756681 3.436033 0.000000 5.689114 5.353809 4.115560 6.424577 3.536870 2.649533 3.130726 1.449259 3.873777 4.272293 0.000000 3.963751 4.902730 5.921690 6.553074 4.323790 2.672265 3.114006 2.988916 1.453377 4.090975 4.396088 0.000000 2.729025 1.759572 1.768371 1.759283 4.645082 3.903502 2.340926 4.622785 4.754117 1.537162 4.819314 5.130011 0.000000 7.077041 6.773705 5.528632 7.922442 4.458644 3.788447 4.563410 2.398744 4.758814 5.741998 1.504811 5.192779 6.321149 0.000000 4.062526 5.487885 6.940004 7.012427 5.232393 3.853325 4.145283 4.454418 2.397604 4.785099 5.870637 1.505050 5.839467 6.674513 0.000000 2.350169 3.678935 2.858950 2.854729 2.790591 2.832064 2.061080 4.050099 3.822126 1.094237 4.407612 4.765567 2.161358 5.825785 5.469581 0.000000 5.731392 4.771695 3.606615 6.112808 4.313572 3.195252 3.135070 2.058654 4.366538 4.243284 1.089630 4.641042 4.452965 2.160359 6.105278 4.548235 0.000000 5.560424 5.465315 3.745521 6.024898 3.007980 2.698113 3.143024 2.092594 4.163735 4.016381 1.092003 4.959309 4.587648 2.149222 6.356433 3.894108 1.766886 0.000000 3.719560 3.977302 5.226604 5.948355 4.620710 2.783820 2.662981 2.937560 2.100332 3.673896 4.177162 1.090952 4.442874 5.133037 2.146481 4.520868 4.167792 4.784652 0.000000 5.023437 5.703148 6.542179 7.486136 4.757757 3.138998 3.839913 2.966558 2.065284 4.973771 4.332826 1.089624 5.968156 4.826706 2.156410 5.593796 4.638525 5.053198 1.768245 0.000000 7.292899 7.440193 6.160792 8.374006 4.160626 3.842406 4.937376 2.690687 4.718165 6.062484 2.155854 5.337578 6.845558 1.089883 6.746906 6.014243 3.069986 2.491391 5.490829 4.931865 0.000000 7.434715 6.961446 6.098218 8.457308 5.189793 4.209632 4.942698 2.661130 4.894364 6.229170 2.159207 5.035960 6.773783 1.089878 6.503928 6.472370 2.520309 3.065426 4.959335 4.491489 1.772499 0.000000 7.804132 7.237954 5.671931 8.269721 5.145651 4.654646 5.247082 3.342080 5.761245 6.327100 2.126748 6.209961 6.727019 1.089846 7.702950 6.343565 2.480821 2.477416 6.059951 5.877091 1.763067 1.761856 0.000000 3.254011 5.006485 6.631729 6.295302 5.217689 3.975908 3.966420 4.858687 2.693387 4.301963 6.216817 2.157548 5.323360 7.202202 1.089592 5.001204 6.392621 6.568358 2.488676 3.068124 7.308011 7.148226 8.186063 0.000000 4.814256 5.776387 7.514137 7.614526 6.233519 4.716520 4.857437 5.080844 3.340685 5.542640 6.453683 2.123992 6.414354 7.186275 1.089975 6.333245 6.569216 7.058702 2.472204 2.470749 7.346315 6.868585 8.201346 1.762689 0.000000 4.678600 6.471762 7.718117 7.763067 5.329455 4.230785 4.838665 4.884792 2.658015 5.451684 6.333161 2.160743 6.652598 6.999520 1.089878 5.982646 6.723221 6.773231 3.064061 2.517742 6.906377 6.847774 8.064920 1.773083 1.761188 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.301,1.9419,.7852;2.3362,.2357,-1.7862;1.8223,-2.1852,-.3147;3.6663,-.2362,.7287;-1.7453,-.4041,2.3146;-1.6389,.074,.4653;-.1249,-.0193,-.1633;-2.4158,-.7946,-.6075;-2.1237,1.545,.1639;1.0076,.1936,.5825;-2.2782,-2.2362,-.6634;-2.1437,2.1289,-1.1669;2.1745,-.4577,-.1771;-3.6356,-2.8382,-.9074;-1.9245,3.612,-1.0346;.9433,-.2386,1.5857;-1.5827,-2.4682,-1.4696;-1.8529,-2.6085,.2709;-1.369,1.6817,-1.7914;-3.1135,1.9081,-1.612;-4.3186,-2.6241,-.0856;-4.0764,-2.4732,-1.835;-3.5355,-3.9205,-.9881;-.9422,3.8352,-.6193;-1.9817,4.0654,-2.0241;-2.6859,4.0787,-.4099; 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0.000000 3.379931 0.000000 4.392047 2.935660 0.000000 3.295740 2.941529 2.925809 0.000000 4.443524 5.898492 4.567599 5.716309 0.000000 3.618678 4.659375 4.173029 5.388508 1.936571 0.000000 2.641733 3.018751 2.965895 3.961120 3.026948 1.660724 0.000000 4.855139 4.986758 4.524583 6.328084 3.058205 1.590196 2.462503 0.000000 3.526575 5.238711 5.472228 6.127736 2.960159 1.586788 2.572346 2.490021 0.000000 1.824438 2.769912 2.703148 2.742030 3.415882 2.694242 1.382904 3.794611 3.418133 0.000000 5.721845 5.117780 4.089628 6.459489 3.643904 2.685416 3.094524 1.474223 3.910039 4.307123 0.000000 3.796959 5.090146 6.026378 6.556627 4.378691 2.694265 3.101210 3.005678 1.481684 4.011784 4.400631 0.000000 2.800687 1.792383 1.804008 1.793955 4.651677 3.933614 2.372401 4.649520 4.804218 1.553903 4.759032 5.168113 0.000000 6.926780 6.001624 5.302593 7.738365 5.006996 3.927492 4.353316 2.399776 4.830790 5.641212 1.508071 4.994303 5.984344 0.000000 4.123622 6.024157 7.219828 7.258547 5.294731 3.908682 4.292918 4.453273 2.405016 4.893751 5.881458 1.507700 6.121334 6.460684 0.000000 2.369250 3.720302 2.863634 2.879842 2.882425 2.849735 2.069266 4.135778 3.717861 1.091130 4.579105 4.626344 2.162719 6.027621 5.439553 0.000000 5.315926 4.225420 3.144008 5.629548 3.933746 2.915535 2.705605 2.085191 4.230633 3.774554 1.091152 4.635309 3.920078 2.168410 6.119156 4.145671 0.000000 6.138943 5.803688 4.258109 6.707714 3.249292 2.924974 3.578984 2.086909 4.291612 4.624147 1.091557 5.064760 5.140013 2.169101 6.479432 4.640679 1.783138 0.000000 3.269914 4.090040 5.377787 5.816239 4.649277 2.826512 2.612003 3.103440 2.098419 3.463493 4.303816 1.090738 4.399786 4.938418 2.166785 4.278009 4.285892 5.088540 0.000000 4.810043 5.653734 6.469314 7.363816 4.761860 3.049779 3.667785 2.803242 2.081402 4.785984 4.145042 1.090258 5.840402 4.431329 2.172273 5.393995 4.552061 4.865757 1.781940 0.000000 7.463708 6.911888 6.200801 8.558786 5.123467 4.186701 4.960099 2.656995 4.903921 6.282921 2.154442 5.113060 6.818323 1.092356 6.490158 6.591638 3.074449 2.506496 5.280190 4.411777 0.000000 6.803106 5.653519 5.495847 7.743041 5.581063 4.179409 4.372069 2.655343 4.850283 5.686772 2.153876 4.688623 5.953319 1.092396 6.130985 6.252457 2.504902 3.074691 4.512890 4.064008 1.780262 0.000000 7.672517 6.404455 5.425333 8.083210 5.660247 4.781453 5.054930 3.353412 5.831284 6.243732 2.130437 6.038439 6.377765 1.093287 7.519838 6.582715 2.504129 2.504726 5.903793 5.508531 1.773820 1.773889 0.000000 3.427100 5.797827 7.057047 6.688661 5.275778 4.076553 4.238988 4.937850 2.670289 4.527226 6.329995 2.154122 5.777753 7.096323 1.092232 5.021131 6.440911 6.870262 2.499831 3.076752 7.220153 6.813217 8.119005 0.000000 4.741505 6.277929 7.818003 7.807439 6.298574 4.770328 4.971994 5.093142 3.359027 5.594961 6.458728 2.129276 6.661012 6.859363 1.093506 6.266290 6.653842 7.171330 2.505947 2.504954 6.908284 6.370430 7.909450 1.774407 0.000000 4.913040 6.993093 7.921740 8.068624 5.368677 4.232156 4.959777 4.757979 2.651174 5.601591 6.227576 2.154699 6.938065 6.760590 1.092408 5.995637 6.625754 6.709395 3.073461 2.513830 6.618510 6.533780 7.843895 1.780186 1.773281 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1243,2.2516,.2664;2.2559,-.066,-1.9181;1.9769,-2.0567,.2214;3.7253,.2569,.6095;-1.6218,-.4243,2.5121;-1.655,-.0395,.6145;-.1599,-.0264,-.1083;-2.3891,-1.0354,-.3845;-2.2901,1.3693,.254;.9923,.4461,.493;-2.0316,-2.4624,-.4805;-2.3842,1.8749,-1.1355;2.1961,-.3034,-.1425;-2.9229,-3.0744,-1.5318;-2.6219,3.3614,-1.052;1.0108,.277,1.5708;-.9762,-2.5246,-.7507;-2.1846,-2.9139,.5014;-1.4525,1.6385,-1.651;-3.21,1.3468,-1.6129;-3.9747,-2.9831,-1.2516;-2.7672,-2.5942,-2.5006;-2.6804,-4.1362,-1.6279;-1.7859,3.8623,-.559;-2.7184,3.7611,-2.0652;-3.5425,3.579,-.5056; 0.3913893 0.2428311 0.2041435 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= 453 453 453 453 453 MxSgAt= 26 MxSgA2= 26. 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= 444 RedAO= T EigKep= 1.24D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 454 453 454 454 454 MxSgAt= 26 MxSgA2= 26. 1 -4.59344790e-01 -5.47945477e-01 -1.71207091e+00 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 17 17 17 17 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000108224 -0.009179683 0.014499052 -0.001366468 -0.015828864 -0.009886435 0.003018907 0.012705064 -0.010468540 -0.015637963 0.004581056 0.007475248 0.000870253 0.011563799 0.009182568 0.004101568 -0.001523203 -0.001804673 0.006215573 -0.002038844 -0.005885680 0.003299800 -0.006304854 0.002468206 0.000719026 0.002139833 0.004995833 -0.004345625 0.006593466 0.001551676 -0.002023918 0.008480135 -0.008748796 0.001326427 -0.011535954 -0.005978829 0.002855751 0.001171521 0.001571184 0.002837972 0.001133930 -0.001427645 -0.000413107 -0.002459735 0.002237717 -0.000320631 -0.001637261 -0.001196181 -0.000884594 -0.001922326 -0.000082442 -0.000268360 -0.000614147 0.001370029 -0.001471209 0.002885985 0.000060011 0.001391194 0.001641600 -0.000103549 0.000463863 0.000088213 0.002171061 0.000116275 -0.002318410 -0.000287390 -0.000707724 0.001826855 -0.001854627 -0.001731248 0.001234265 0.000557179 0.000338519 -0.002114697 -0.001524535 0.001507496 0.001432256 0.001109558 0.015828864 0.005232126 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3041.65956212816 -3041.65957956441 -0.000017436255 -3041.65957967843 -0.000000114015 -3041.65957978970 -0.000000111270 -3041.65957979726 -0.000000007560 -3041.65957979931 -0.000000002053 -3041.65957979942 -0.000000000112 -3041.65957979952 -0.000000000095 -3041.65957979952 -0.000000000005 -3041.65957979936 0.000000000161 -3041.65957980 10 3.034409991371e+03 -1.126064736106e+04 3.160332065221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324190822 LenY= 11323979682 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) PT56694.300S 2024-08-22T20:23:37.000 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.107426 -0.379232 -0.021790 -0.098890 -0.165076 -0.149538 0.003928 -0.095624 -0.030950 -0.555448 0.000648 -0.213452 0.697497 -0.623805 -0.610386 0.297713 0.206638 0.210985 0.209070 0.207276 0.165411 0.164632 0.171319 0.163951 0.170326 0.167369 -0.00000 -101.58683 -101.58488 -101.58487 -101.56680 -88.82606 -77.22225 -19.19411 -19.17216 -19.17205 -10.38461 -10.33915 -10.23537 -10.23497 -10.16213 -10.16188 -9.50148 -9.49955 -9.49953 -9.48169 -7.91407 -7.26690 -7.26496 -7.26494 -7.25572 -7.25559 -7.25381 -7.25372 -7.25370 -7.25363 -7.24641 -7.23635 -7.23610 -6.70237 -5.87861 -5.87063 -5.87052 -4.86522 -4.86420 -4.86236 -1.12908 -1.07974 -1.05239 -0.96404 -0.87202 -0.85758 -0.85414 -0.79792 -0.76793 -0.75006 -0.73437 -0.65390 -0.63563 -0.63151 -0.60035 -0.56102 -0.54445 -0.52769 -0.51689 -0.48993 -0.48752 -0.48570 -0.47064 -0.45751 -0.43450 -0.42706 -0.40838 -0.39376 -0.38806 -0.38559 -0.37929 -0.37398 -0.37107 -0.36211 -0.36009 -0.35542 -0.35023 -0.34873 -0.34061 -0.33614 -0.32800 -0.32597 -0.32364 -0.31847 -0.26760 -0.26692 -0.05952 -0.04487 -0.02530 -0.00387 0.00153 0.01158 0.01710 0.01881 0.02606 0.02805 0.03079 0.03841 0.04218 0.04527 0.04710 0.05244 0.05721 0.06456 0.06938 0.07100 0.07417 0.07649 0.07942 0.08031 0.08504 0.08565 0.09474 0.10005 0.10140 0.10434 0.10907 0.11100 0.11598 0.11794 0.12004 0.12264 0.12981 0.13114 0.13232 0.13920 0.14197 0.14432 0.15554 0.15792 0.15928 0.16361 0.17071 0.17135 0.17197 0.17558 0.18606 0.18995 0.19293 0.19606 0.19953 0.20553 0.20970 0.21535 0.21902 0.22429 0.22572 0.23594 0.23943 0.24458 0.24801 0.25195 0.25714 0.26295 0.26673 0.27135 0.28733 0.28976 0.29547 0.29941 0.30948 0.31619 0.32021 0.33036 0.33260 0.34076 0.34855 0.35598 0.35810 0.36811 0.37560 0.38379 0.39331 0.39643 0.39881 0.40317 0.40616 0.41540 0.41882 0.43080 0.43711 0.44863 0.45791 0.46120 0.46503 0.47116 0.47674 0.47961 0.48783 0.49137 0.49342 0.49962 0.50559 0.51579 0.52338 0.52920 0.53716 0.54310 0.55282 0.55655 0.56086 0.56897 0.57626 0.59163 0.61856 0.62385 0.63764 0.64764 0.65104 0.65384 0.66205 0.67907 0.68481 0.70080 0.70380 0.72224 0.72475 0.72562 0.75012 0.76218 0.76630 0.78327 0.80271 0.81548 0.82331 0.83105 0.84144 0.84492 0.84760 0.85571 0.86642 0.86860 0.87438 0.87907 0.88489 0.88939 0.89706 0.90570 0.91405 0.92700 0.93244 0.93688 0.94814 0.95435 0.95778 0.97542 0.98493 1.00199 1.00994 1.01538 1.03668 1.05123 1.05689 1.07154 1.09097 1.09721 1.11368 1.12505 1.14205 1.14934 1.17541 1.19701 1.21178 1.22891 1.23314 1.24453 1.25393 1.26147 1.27974 1.28467 1.30256 1.30499 1.31400 1.32978 1.34430 1.40789 1.46018 1.46459 1.47287 1.50569 1.51125 1.51940 1.54086 1.54998 1.55660 1.56221 1.57283 1.57691 1.59201 1.60410 1.62501 1.62828 1.63995 1.64246 1.65548 1.66022 1.66297 1.67692 1.70310 1.71419 1.72609 1.74279 1.76230 1.77010 1.78202 1.78602 1.81054 1.83230 1.84185 1.85434 1.86088 1.87940 1.88455 1.91262 1.97093 1.97880 2.01805 2.03168 2.03666 2.05122 2.07174 2.09964 2.10892 2.11981 2.17503 2.17948 2.24993 2.25833 2.26868 2.27155 2.27989 2.29476 2.31492 2.32509 2.33506 2.34820 2.36005 2.37828 2.43280 2.46155 2.46416 2.47247 2.48284 2.48396 2.50256 2.51035 2.52070 2.54480 2.55757 2.56894 2.57728 2.59151 2.59638 2.63861 2.64167 2.64412 2.65966 2.68430 2.70239 2.75037 2.78104 2.80647 2.81813 2.83487 2.83996 2.87851 2.88238 2.91712 2.92203 2.93226 2.94785 2.97811 3.00449 3.00937 3.05264 3.06003 3.08699 3.09277 3.11799 3.21805 3.24937 3.30383 3.34143 3.40301 3.47764 3.76525 3.80719 3.81302 3.82030 3.82248 3.82464 3.82964 3.94565 3.98260 4.04301 4.21822 4.22887 5.02408 5.04299 5.07777 5.09184 5.12073 5.19892 5.42706 5.47311 5.52514 7.21976 7.99368 9.72873 9.75106 9.77322 9.85189 13.95269 13.97350 14.03612 17.35854 17.36747 17.50460 23.39099 23.68663 23.85435 23.85867 23.97118 23.97304 25.85410 25.87771 25.91355 25.94649 25.96202 25.98457 26.06021 26.14472 26.42581 26.47136 26.64267 26.77410 49.87850 49.89297 49.91100 163.33889 189.19843 215.71826 215.74420 215.77430 215.87457 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.015788 -0.349795 -0.049048 -0.091262 -0.224424 -0.089233 -0.068392 -0.137669 -0.052501 -0.400429 -0.152712 -0.233240 0.751953 -0.497778 -0.584345 0.293390 0.218335 0.216190 0.214721 0.211173 0.165017 0.161489 0.174015 0.165999 0.174414 0.168346 -0.00000 -4.66306311e-01 -6.10939106e-01 -1.81166609e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1852 -1.5529 -4.6048 5.0020 -134.3250 -120.9771 -136.9629 1.5570 14.0450 -2.1649 -3.5700 9.7779 -6.2079 1.5570 14.0450 -2.1649 1.8836 -21.4853 -40.4151 -31.5374 2.4991 -26.1806 14.4253 6.2438 -24.5991 6.5911 -4019.3380 -2139.0999 -1281.7371 10.5466 106.8722 22.3304 -4.8495 54.0753 -7.7353 -995.5386 -899.7486 -590.3854 -12.1762 52.2689 -9.7564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3041.6595798 2.401E-9 5.832E-6 -0.0548689,4.6457396,-4.5908707,-4.4146404,-8.8315146,-5.8948852 C01 [X(C6H11Cl4O3P1S1)] 0.730696 -0.6406371 -1.711283 -0.000005779 -0.000000572 -0.000008231 0.000007057 -0.000003705 -0.000011901 0.000003849 -0.000005633 -0.000011306 -0.000000043 -0.000002139 -0.000018759 -0.000008230 0.000000027 -0.000003060 -0.000000031 0.000005516 0.000001911 -0.000004415 0.000003622 -0.000009048 0.000000345 0.000001050 0.000005266 -0.000006958 0.000000395 0.000006953 -0.000002523 -0.000003401 -0.000005951 0.000003131 -0.000002557 0.000002767 -0.000001704 0.000000260 0.000004280 0.000001158 0.000000339 -0.000011972 0.000008024 -0.000000802 0.000007036 -0.000003700 0.000002813 0.000006712 -0.000006016 0.000001243 -0.000010963 0.000005637 -0.000001417 -0.000001324 0.000001382 0.000000218 0.000001534 0.000000902 -0.000000448 0.000002991 -0.000000073 0.000001597 0.000009000 0.000006022 -0.000000079 0.000009736 0.000010067 -0.000001386 0.000007029 0.000010397 -0.000002181 0.000005340 -0.000007145 0.000002448 0.000003908 -0.000003403 0.000001887 0.000008489 -0.000007950 0.000002905 0.000009561 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2813,-1.5327,1.3178;-1.8851,-1.0118,-1.9667;-1.6086,1.8642,-1.447;-3.6502,.3218,-.028;1.4995,1.8839,1.9;1.6944,.4159,.6522;.2964,.0022,-.143;2.646,.5704,-.6125;2.1941,-.9343,1.3193;-.9624,.0284,.4289;2.4723,1.6477,-1.6037;2.3793,-2.1879,.5515;-1.9923,.2625,-.7109;3.5394,1.4628,-2.6532;2.4292,-3.3167,1.5497;-1.0786,.8231,1.1675;1.4676,1.5593,-2.0202;2.5692,2.6021,-1.0829;1.5441,-2.2925,-.1423;3.309,-2.0856,-.0088;4.536,1.5345,-2.2119;3.4349,.4938,-3.1468;3.436,2.2487,-3.4062;1.4909,-3.3879,2.1042;2.588,-4.2561,1.0129;3.2522,-3.1781,2.2545; Gaussian 16 GINC-VELLON ALCAMI Optimization Chlorethoxyfos CONF112 water EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2813,-1.5327,1.3178;-1.8851,-1.0118,-1.9667;-1.6086,1.8642,-1.447;-3.6502,.3218,-.028;1.4995,1.8839,1.9;1.6944,.4159,.6522;.2964,.0022,-.143;2.646,.5704,-.6125;2.1941,-.9343,1.3193;-.9624,.0284,.4289;2.4723,1.6477,-1.6037;2.3793,-2.1879,.5515;-1.9923,.2625,-.7109;3.5394,1.4628,-2.6532;2.4292,-3.3167,1.5497;-1.0786,.8231,1.1675;1.4676,1.5593,-2.0202;2.5692,2.6021,-1.0829;1.5441,-2.2925,-.1423;3.309,-2.0856,-.0088;4.536,1.5345,-2.2119;3.4349,.4938,-3.1468;3.436,2.2487,-3.4062;1.4909,-3.3879,2.1042;2.588,-4.2561,1.0129;3.2522,-3.1781,2.2545; Optimization Chlorethoxyfos CONF112 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 0 1 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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: "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 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 13 13 6 7 8 9 10 11 12 13 16 14 17 18 15 19 20 21 22 23 24 25 26 1.8244 1.7924 1.804 1.794 1.9366 1.6607 1.5902 1.5868 1.3829 1.4742 1.4817 1.5539 1.0911 1.5081 1.0912 1.0916 1.5077 1.0907 1.0903 1.0924 1.0924 1.0933 1.0922 1.0935 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 7 7 8 6 6 6 1 1 1 7 7 13 8 8 8 14 14 17 9 9 9 15 15 19 2 2 2 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 6 6 6 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 12 7 13 16 13 16 16 14 17 18 17 18 18 15 19 20 19 20 20 3 4 10 4 10 10 21 22 23 22 23 23 24 25 26 25 26 26 114.3699 119.9362 113.9448 98.4616 104.741 103.2139 124.3014 122.3584 122.7789 110.1439 111.7456 105.9518 107.6241 112.9939 108.4321 107.1523 107.8111 107.9218 112.08 112.111 109.5589 107.1244 108.3628 107.0665 112.0001 112.4783 109.5773 109.4277 110.2105 111.5399 108.8162 106.9868 109.7703 110.8769 110.829 108.9199 109.1466 108.5008 108.5041 110.8849 108.8418 110.9205 108.5466 109.148 108.4328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 8 9 5 7 9 5 7 8 6 6 6 6 6 6 6 6 6 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 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 12 12 12 12 12 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 1 13 16 14 17 18 15 19 20 2 3 4 2 3 4 2 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -36.4831 -164.8919 88.9608 -56.903 67.6427 175.0509 178.5233 52.8129 -49.7829 -85.0383 152.9164 33.2339 -179.4251 -58.6039 59.6557 -162.5312 -41.5146 76.5991 -62.9767 177.3879 59.4722 58.07 -61.5654 -179.4811 -179.3885 60.9761 -56.9396 -60.7472 60.6306 179.9292 -178.8239 -57.4461 61.8525 57.482 178.8598 -61.8416 61.9161 -178.7483 -59.5311 -56.7705 62.565 -178.2178 179.2923 -61.3721 57.8451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00112 0.00254 0.00295 0.00304 0.00536 0.00634 0.00887 0.01115 0.02563 0.04273 0.04281 0.04415 0.04422 0.04433 0.04491 0.04796 0.06258 0.06331 0.07179 0.07827 0.08484 0.09268 0.09444 0.10531 0.11143 0.11599 0.12199 0.12231 0.12410 0.12465 0.12899 0.13139 0.13244 0.14394 0.14694 0.14973 0.16156 0.16404 0.16523 0.16543 0.17286 0.17934 0.18650 0.20611 0.22605 0.23811 0.24114 0.25906 0.26689 0.26953 0.27577 0.28284 0.28617 0.29849 0.30925 0.31800 0.31893 0.33507 0.33563 0.33652 0.33672 0.33680 0.33828 0.34100 0.34349 0.34364 0.34982 0.35010 0.38718 0.39587 0.41130 0.43889 Angle between quadratic step and forces= 71.64 degrees. 1 2 0.00023148 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.44769 3.38711 3.40908 3.39008 3.65959 3.13831 3.00503 2.99860 2.61331 2.78588 2.79998 2.93645 2.06194 2.84984 2.06198 2.06274 2.84914 2.06120 2.06029 2.06425 2.06433 2.06601 2.06402 2.06643 2.06435 1.99613 2.09328 1.98871 1.71848 1.82808 1.80142 2.16947 2.13556 2.14290 1.92237 1.95033 1.84921 1.87839 1.97212 1.89250 1.87016 1.88166 1.88359 1.95616 1.95671 1.91216 1.86967 1.89129 1.86866 1.95477 1.96312 1.91248 1.90987 1.92354 1.94674 1.89920 1.86727 1.91585 1.93517 1.93433 1.90101 1.90497 1.89370 1.89375 1.93531 1.89965 1.93593 1.89450 1.90499 1.89251 -0.63675 -2.87791 1.55266 -0.99314 1.18059 3.05521 3.11582 0.92176 -0.86888 -1.48420 2.66889 0.58004 -3.13156 -1.02283 1.04119 -2.83671 -0.72457 1.33691 -1.09915 3.09600 1.03799 1.01351 -1.07452 -3.13254 -3.13092 1.06423 -0.99378 -1.06024 1.05820 3.14036 -3.12107 -1.00262 1.07953 1.00325 3.12169 -1.07934 1.08064 -3.11975 -1.03901 -0.99083 1.09197 -3.11049 3.12924 -1.07115 1.00959 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00013 -0.00012 -0.00013 -0.00017 -0.00018 -0.00018 0.00007 0.00007 0.00007 0.00013 0.00013 0.00015 -0.00026 -0.00025 -0.00026 -0.00027 -0.00029 -0.00028 0.00005 0.00005 0.00005 0.00006 0.00007 0.00006 0.00005 0.00005 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00013 -0.00012 -0.00013 -0.00017 -0.00018 -0.00018 0.00007 0.00007 0.00007 0.00013 0.00013 0.00015 -0.00026 -0.00025 -0.00026 -0.00027 -0.00029 -0.00028 0.00005 0.00005 0.00005 0.00006 0.00007 0.00006 0.00005 0.00005 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 3.44769 3.38712 3.40906 3.39008 3.65958 3.13833 3.00503 2.99860 2.61331 2.78588 2.79998 2.93645 2.06194 2.84984 2.06198 2.06275 2.84914 2.06119 2.06029 2.06425 2.06433 2.06601 2.06402 2.06643 2.06435 1.99613 2.09328 1.98871 1.71847 1.82808 1.80143 2.16946 2.13555 2.14289 1.92240 1.95033 1.84922 1.87838 1.97211 1.89249 1.87016 1.88165 1.88360 1.95617 1.95670 1.91216 1.86967 1.89128 1.86867 1.95477 1.96312 1.91249 1.90987 1.92354 1.94674 1.89921 1.86727 1.91585 1.93517 1.93433 1.90101 1.90497 1.89370 1.89375 1.93530 1.89965 1.93594 1.89449 1.90499 1.89251 -0.63688 -2.87803 1.55253 -0.99332 1.18041 3.05504 3.11589 0.92183 -0.86880 -1.48407 2.66902 0.58019 -3.13182 -1.02308 1.04093 -2.83698 -0.72485 1.33663 -1.09910 3.09606 1.03803 1.01358 -1.07445 -3.13247 -3.13087 1.06429 -0.99374 -1.06026 1.05818 3.14033 -3.12108 -1.00264 1.07951 1.00324 3.12168 -1.07935 1.08054 -3.11986 -1.03912 -0.99092 1.09186 -3.11058 3.12915 -1.07125 1.00949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000997 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.399887e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 13 13 6 7 8 9 10 11 12 13 16 14 17 18 15 19 20 21 22 23 24 25 26 1.8244 1.7924 1.804 1.794 1.9366 1.6607 1.5902 1.5868 1.3829 1.4742 1.4817 1.5539 1.0911 1.5081 1.0912 1.0916 1.5077 1.0907 1.0903 1.0924 1.0924 1.0933 1.0922 1.0935 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 8 6 6 6 1 1 1 7 7 13 8 8 8 14 14 17 9 9 9 15 15 19 2 2 2 3 3 4 11 11 11 21 21 22 12 12 12 24 24 25 6 6 6 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 8 9 9 10 11 12 7 13 16 13 16 16 14 17 18 17 18 18 15 19 20 19 20 20 3 4 10 4 10 10 21 22 23 22 23 23 24 25 26 25 26 26 114.3699 119.9362 113.9448 98.4616 104.741 103.2139 124.3014 122.3584 122.7789 110.1439 111.7456 105.9518 107.6241 112.9939 108.4321 107.1523 107.8111 107.9218 112.08 112.111 109.5589 107.1244 108.3628 107.0665 112.0001 112.4783 109.5773 109.4277 110.2105 111.5399 108.8162 106.9868 109.7703 110.8769 110.829 108.9199 109.1466 108.5008 108.5041 110.8849 108.8418 110.9205 108.5466 109.148 108.4328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 9 5 7 9 5 7 8 6 6 6 6 6 6 6 6 6 1 1 1 7 7 7 16 16 16 8 8 8 17 17 17 18 18 18 9 9 9 19 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 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 12 12 12 12 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 1 13 16 14 17 18 15 19 20 2 3 4 2 3 4 2 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -36.4831 -164.8919 88.9608 -56.903 67.6427 175.0509 178.5233 52.8129 -49.7829 -85.0383 152.9164 33.2339 -179.4251 -58.6039 59.6557 -162.5312 -41.5146 76.5991 -62.9767 177.3879 59.4722 58.07 -61.5654 -179.4811 -179.3885 60.9761 -56.9396 -60.7472 60.6306 179.9292 -178.8239 -57.4461 61.8525 57.482 178.8598 -61.8416 61.9161 -178.7483 -59.5311 -56.7705 62.565 -178.2178 179.2923 -61.3721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 459 A 444 A 444 724 459 85 85 2024.2713445618 26 26 26 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 -0.0343493081 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.379931 0.000000 4.392047 2.935660 0.000000 3.295740 2.941529 2.925809 0.000000 4.443524 5.898492 4.567599 5.716309 0.000000 3.618678 4.659375 4.173029 5.388508 1.936571 0.000000 2.641733 3.018751 2.965895 3.961120 3.026948 1.660724 0.000000 4.855139 4.986758 4.524583 6.328084 3.058205 1.590196 2.462503 0.000000 3.526575 5.238711 5.472228 6.127736 2.960159 1.586788 2.572346 2.490021 0.000000 1.824438 2.769912 2.703148 2.742030 3.415882 2.694242 1.382904 3.794611 3.418133 0.000000 5.721845 5.117780 4.089628 6.459489 3.643904 2.685416 3.094524 1.474223 3.910039 4.307123 0.000000 3.796959 5.090146 6.026378 6.556627 4.378691 2.694265 3.101210 3.005678 1.481684 4.011784 4.400631 0.000000 2.800687 1.792383 1.804008 1.793955 4.651677 3.933614 2.372401 4.649520 4.804218 1.553903 4.759032 5.168113 0.000000 6.926780 6.001624 5.302593 7.738365 5.006996 3.927492 4.353316 2.399776 4.830790 5.641212 1.508071 4.994303 5.984344 0.000000 4.123622 6.024157 7.219828 7.258547 5.294731 3.908682 4.292918 4.453273 2.405016 4.893751 5.881458 1.507700 6.121334 6.460684 0.000000 2.369250 3.720302 2.863634 2.879842 2.882425 2.849735 2.069266 4.135778 3.717861 1.091130 4.579105 4.626344 2.162719 6.027621 5.439553 0.000000 5.315926 4.225420 3.144008 5.629548 3.933746 2.915535 2.705605 2.085191 4.230633 3.774554 1.091152 4.635309 3.920078 2.168410 6.119156 4.145671 0.000000 6.138943 5.803688 4.258109 6.707714 3.249292 2.924974 3.578984 2.086909 4.291612 4.624147 1.091557 5.064760 5.140013 2.169101 6.479432 4.640679 1.783138 0.000000 3.269914 4.090040 5.377787 5.816239 4.649277 2.826512 2.612003 3.103440 2.098419 3.463493 4.303816 1.090738 4.399786 4.938418 2.166785 4.278009 4.285892 5.088540 0.000000 4.810043 5.653734 6.469314 7.363816 4.761860 3.049779 3.667785 2.803242 2.081402 4.785984 4.145042 1.090258 5.840402 4.431329 2.172273 5.393995 4.552061 4.865757 1.781940 0.000000 7.463708 6.911888 6.200801 8.558786 5.123467 4.186701 4.960099 2.656995 4.903921 6.282921 2.154442 5.113060 6.818323 1.092356 6.490158 6.591638 3.074449 2.506496 5.280190 4.411777 0.000000 6.803106 5.653519 5.495847 7.743041 5.581063 4.179409 4.372069 2.655343 4.850283 5.686772 2.153876 4.688623 5.953319 1.092396 6.130985 6.252457 2.504902 3.074691 4.512890 4.064008 1.780262 0.000000 7.672517 6.404455 5.425333 8.083210 5.660247 4.781453 5.054930 3.353412 5.831284 6.243732 2.130437 6.038439 6.377765 1.093287 7.519838 6.582715 2.504129 2.504726 5.903793 5.508531 1.773820 1.773889 0.000000 3.427100 5.797827 7.057047 6.688661 5.275778 4.076553 4.238988 4.937850 2.670289 4.527226 6.329995 2.154122 5.777753 7.096323 1.092232 5.021131 6.440911 6.870262 2.499831 3.076752 7.220153 6.813217 8.119005 0.000000 4.741505 6.277929 7.818003 7.807439 6.298574 4.770328 4.971994 5.093142 3.359027 5.594961 6.458728 2.129276 6.661012 6.859363 1.093506 6.266290 6.653842 7.171330 2.505947 2.504954 6.908284 6.370430 7.909450 1.774407 0.000000 4.913040 6.993093 7.921740 8.068624 5.368677 4.232156 4.959777 4.757979 2.651174 5.601591 6.227576 2.154699 6.938065 6.760590 1.092408 5.995637 6.625754 6.709395 3.073461 2.513830 6.618510 6.533780 7.843895 1.780186 1.773281 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1243,2.2516,.2664;2.2559,-.066,-1.9181;1.9769,-2.0567,.2214;3.7253,.2569,.6095;-1.6218,-.4243,2.5121;-1.655,-.0395,.6145;-.1599,-.0264,-.1083;-2.3891,-1.0354,-.3845;-2.2901,1.3693,.254;.9923,.4461,.493;-2.0316,-2.4624,-.4805;-2.3842,1.8749,-1.1355;2.1961,-.3034,-.1425;-2.9229,-3.0744,-1.5318;-2.6219,3.3614,-1.052;1.0108,.277,1.5708;-.9762,-2.5246,-.7507;-2.1846,-2.9139,.5014;-1.4525,1.6385,-1.651;-3.21,1.3468,-1.6129;-3.9747,-2.9831,-1.2516;-2.7672,-2.5942,-2.5006;-2.6804,-4.1362,-1.6279;-1.7859,3.8623,-.559;-2.7184,3.7611,-2.0652;-3.5425,3.579,-.5056; 0.3913893 0.2428311 0.2041435 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= 444 RedAO= T EigKep= 1.24D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 454 454 454 454 454 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65957979942 -3041.65957980 1 3.034409991532e+03 -1.126064736220e+04 3.160332066204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324190822 LenY= 11323979682 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8008 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4928463941. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 98790 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.77D-14 1.23D-09 XBig12= 1.55D+02 2.73D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.77D-14 1.23D-09 XBig12= 3.02D+01 5.57D-01. 78 vectors produced by pass 2 Test12= 3.77D-14 1.23D-09 XBig12= 4.75D-01 9.70D-02. 78 vectors produced by pass 3 Test12= 3.77D-14 1.23D-09 XBig12= 2.78D-03 6.52D-03. 78 vectors produced by pass 4 Test12= 3.77D-14 1.23D-09 XBig12= 2.29D-05 5.28D-04. 69 vectors produced by pass 5 Test12= 3.77D-14 1.23D-09 XBig12= 7.08D-08 1.94D-05. 30 vectors produced by pass 6 Test12= 3.77D-14 1.23D-09 XBig12= 1.10D-10 9.19D-07. 3 vectors produced by pass 7 Test12= 3.77D-14 1.23D-09 XBig12= 1.42D-13 2.30D-08. 2 vectors produced by pass 8 Test12= 3.77D-14 1.23D-09 XBig12= 1.88D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 494 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.044 8.446 248.166 5.957 -8.704 244.038 229.549 11.150 263.078 8.666 -13.104 273.604 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9999.600S 2024-08-22T20:44:39.000 -101.58683 -101.58488 -101.58487 -101.56680 -88.82606 -77.22225 -19.19411 -19.17216 -19.17205 -10.38461 -10.33915 -10.23537 -10.23497 -10.16213 -10.16188 -9.50148 -9.49955 -9.49953 -9.48169 -7.91407 -7.26690 -7.26496 -7.26494 -7.25572 -7.25559 -7.25381 -7.25372 -7.25370 -7.25363 -7.24641 -7.23635 -7.23610 -6.70237 -5.87861 -5.87063 -5.87052 -4.86522 -4.86420 -4.86236 -1.12908 -1.07974 -1.05239 -0.96404 -0.87202 -0.85758 -0.85414 -0.79792 -0.76793 -0.75006 -0.73437 -0.65390 -0.63563 -0.63151 -0.60035 -0.56102 -0.54445 -0.52769 -0.51689 -0.48993 -0.48752 -0.48570 -0.47064 -0.45751 -0.43450 -0.42706 -0.40838 -0.39376 -0.38806 -0.38559 -0.37929 -0.37398 -0.37107 -0.36211 -0.36009 -0.35542 -0.35023 -0.34873 -0.34061 -0.33614 -0.32800 -0.32597 -0.32364 -0.31847 -0.26760 -0.26692 -0.05952 -0.04487 -0.02530 -0.00387 0.00153 0.01158 0.01710 0.01881 0.02606 0.02805 0.03079 0.03841 0.04218 0.04527 0.04710 0.05244 0.05721 0.06456 0.06938 0.07100 0.07417 0.07649 0.07942 0.08031 0.08504 0.08565 0.09474 0.10005 0.10140 0.10434 0.10907 0.11100 0.11598 0.11794 0.12004 0.12264 0.12981 0.13114 0.13232 0.13920 0.14197 0.14432 0.15554 0.15792 0.15928 0.16361 0.17071 0.17135 0.17197 0.17558 0.18606 0.18995 0.19293 0.19606 0.19953 0.20553 0.20970 0.21535 0.21902 0.22429 0.22572 0.23594 0.23943 0.24458 0.24801 0.25195 0.25714 0.26295 0.26673 0.27135 0.28733 0.28976 0.29547 0.29941 0.30948 0.31619 0.32021 0.33036 0.33260 0.34076 0.34855 0.35598 0.35810 0.36811 0.37560 0.38379 0.39331 0.39643 0.39881 0.40317 0.40616 0.41540 0.41882 0.43080 0.43711 0.44863 0.45791 0.46120 0.46503 0.47116 0.47674 0.47961 0.48783 0.49137 0.49342 0.49962 0.50559 0.51579 0.52338 0.52920 0.53716 0.54310 0.55282 0.55655 0.56086 0.56897 0.57626 0.59163 0.61856 0.62385 0.63764 0.64764 0.65104 0.65384 0.66205 0.67907 0.68481 0.70080 0.70380 0.72224 0.72475 0.72562 0.75012 0.76218 0.76630 0.78327 0.80271 0.81548 0.82331 0.83105 0.84144 0.84492 0.84760 0.85571 0.86642 0.86860 0.87438 0.87907 0.88489 0.88939 0.89706 0.90570 0.91405 0.92700 0.93244 0.93688 0.94814 0.95435 0.95778 0.97542 0.98493 1.00199 1.00994 1.01538 1.03668 1.05123 1.05689 1.07154 1.09097 1.09721 1.11368 1.12505 1.14205 1.14934 1.17541 1.19701 1.21178 1.22891 1.23314 1.24453 1.25393 1.26147 1.27974 1.28467 1.30256 1.30499 1.31400 1.32978 1.34430 1.40789 1.46018 1.46459 1.47287 1.50569 1.51125 1.51940 1.54086 1.54998 1.55660 1.56221 1.57283 1.57691 1.59201 1.60410 1.62501 1.62828 1.63995 1.64246 1.65548 1.66022 1.66297 1.67692 1.70310 1.71419 1.72609 1.74279 1.76230 1.77010 1.78202 1.78602 1.81054 1.83230 1.84185 1.85434 1.86088 1.87940 1.88455 1.91262 1.97093 1.97880 2.01805 2.03168 2.03666 2.05122 2.07174 2.09964 2.10892 2.11981 2.17503 2.17948 2.24993 2.25833 2.26868 2.27155 2.27989 2.29476 2.31492 2.32509 2.33506 2.34820 2.36005 2.37828 2.43280 2.46155 2.46416 2.47247 2.48284 2.48396 2.50256 2.51035 2.52070 2.54480 2.55757 2.56894 2.57728 2.59151 2.59638 2.63861 2.64167 2.64412 2.65966 2.68430 2.70239 2.75037 2.78104 2.80647 2.81813 2.83487 2.83996 2.87851 2.88238 2.91712 2.92203 2.93226 2.94785 2.97811 3.00449 3.00937 3.05264 3.06003 3.08699 3.09277 3.11799 3.21805 3.24937 3.30383 3.34143 3.40301 3.47764 3.76525 3.80719 3.81302 3.82030 3.82248 3.82464 3.82964 3.94565 3.98260 4.04301 4.21822 4.22887 5.02408 5.04299 5.07777 5.09184 5.12073 5.19892 5.42706 5.47311 5.52514 7.21976 7.99368 9.72873 9.75106 9.77322 9.85189 13.95269 13.97350 14.03612 17.35854 17.36747 17.50460 23.39099 23.68663 23.85435 23.85867 23.97118 23.97304 25.85410 25.87771 25.91355 25.94649 25.96202 25.98457 26.06021 26.14472 26.42581 26.47136 26.64267 26.77410 49.87850 49.89297 49.91100 163.33889 189.19843 215.71826 215.74420 215.77430 215.87457 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.015788 -0.349795 -0.049048 -0.091262 -0.224424 -0.089233 -0.068392 -0.137669 -0.052501 -0.400429 -0.152712 -0.233240 0.751953 -0.497778 -0.584345 0.293390 0.218335 0.216190 0.214721 0.211173 0.165017 0.161489 0.174015 0.165999 0.174414 0.168346 -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 Cl Cl Cl Cl S P O O O C C C C C C 0.015788 -0.349795 -0.049048 -0.091262 -0.224424 -0.089233 -0.068392 -0.137669 -0.052501 -0.107040 0.281813 0.192654 0.751953 0.002743 -0.075586 -0.00000 -4.66306363e-01 -6.10939139e-01 -1.81166621e+00 2.25043774e+02 8.44560782e+00 2.48165733e+02 5.95730026e+00 -8.70385970e+00 2.44038028e+02 -11.0664 0.0017 0.0021 0.0034 6.6130 13.0596 23.3392 35.9334 39.1561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1077 35.7971 39.1214 48.3967 56.3956 73.7625 86.2609 103.4119 113.5114 143.4093 164.0892 169.8950 207.8816 222.9719 248.4967 267.7637 274.6657 279.0997 297.0460 310.7037 314.3297 329.9141 381.3140 407.2611 424.3812 440.3156 493.9710 602.7563 632.0527 686.9347 724.8912 769.0937 785.8615 797.1137 828.3364 831.2276 844.5908 960.5933 971.2050 999.7027 1008.9516 1022.9902 1105.3572 1120.7110 1121.6410 1168.1525 1169.7069 1307.3109 1311.4438 1314.0506 1362.8365 1397.3787 1397.9871 1421.6909 1424.0484 1464.1718 1465.6606 1480.0787 1480.1887 1504.8724 1506.8324 3036.6327 3037.1010 3064.8999 3073.8456 3101.8880 3103.6886 3106.1657 3107.2864 3108.3382 3128.6183 3135.7927 6.4916 4.6684 3.2660 4.1863 4.3602 2.6722 3.9392 7.7959 4.0997 6.1157 10.4867 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3041.6595798 8.804E-10 5.831E-6 0.1775831 0.1969012 -3041.4626786 -3041.4617345 -3041.5330417 -0.0548682,4.6457392,-4.590871,-4.4146408,-8.8315146,-5.8948854 C01 [X(C6H11Cl4O3P1S1)] 0.7306961 -0.6406372 -1.7112831 -0.2686456 -0.0634912 0.0053955 -0.2475508 -0.7089145 0.395433 0.1492622 0.3720914 -0.4027481 -0.1583423 0.0388281 0.0443549 0.0668799 -0.5836551 -0.3806086 0.0560961 -0.4214343 -0.5230725 -0.2100644 -0.1618021 0.0653014 -0.218327 -0.8279929 0.2553795 0.0979905 0.3076441 -0.326601 -0.8406269 -0.0034388 0.3368222 0.0405931 -0.1631474 -0.0298323 0.2732441 -0.0151216 -0.3151143 -0.6316289 0.0455579 0.1029358 -0.0159538 -1.0744917 -0.4682262 -0.0139739 -0.4314903 -0.9335205 3.2289846 0.0504743 -0.4365784 -0.0391282 3.726922 0.7936299 0.2348225 0.3463844 3.2218078 -2.7799161 -0.6268664 -0.1033204 -0.3316203 -0.9850414 -0.1726485 -0.2560002 -0.0371887 -1.0017081 -1.0721256 -0.1128106 0.5763001 -0.1050098 -1.2689125 0.4132384 0.6437896 0.536996 -2.1365907 -0.9544677 0.453818 -0.0028719 0.5804954 -2.6575955 -0.0531773 -0.0442871 -0.1798143 -0.9412897 1.5249261 0.4664163 -0.0346902 0.1392326 0.9425708 -0.6867409 -0.4747326 -0.7599703 0.630138 0.3873474 -0.000478 -0.0030432 0.2033136 0.791622 -0.6611381 -0.1765803 -0.4030316 1.1007337 0.4585811 -0.1376155 -0.0402121 -0.2459422 1.408858 0.1409058 -0.1333412 0.4334728 0.4640026 1.2295712 0.0582208 -0.4624315 0.1068502 1.5908765 0.2647532 -0.5372952 0.1884546 1.1622027 0.0292208 -0.0065316 0.1003259 -0.003068 0.0581108 0.0606089 0.0992111 0.0715068 -0.0828306 0.0977961 0.0337286 0.0087753 0.0490089 -0.1694411 0.0385281 0.0203301 0.0320928 0.0197584 0.0829588 -0.0235004 -0.0517192 0.0608509 -0.0068191 0.0883554 0.0977732 0.0899187 0.0516242 -0.0983469 0.0203036 -0.0806999 -0.0748157 0.0393788 0.0628884 -0.0106114 0.039923 0.0009349 0.0882638 0.0011288 -0.0168895 -0.0165505 -0.0952421 0.0033058 0.0210566 -0.1053184 -0.0532028 -0.0233323 -0.0068506 -0.1296163 0.053003 -0.0174973 0.022814 -0.0653093 -0.0520717 -0.0046144 -0.0634098 0.01288 0.1230193 -0.0324923 -0.0559847 0.0335035 0.0972516 -0.0552691 0.0179149 -0.1383022 -0.0106383 -0.0438631 -0.0003723 0.1103518 -0.0349188 -0.100831 -0.0177327 0.0254277 0.0572442 -0.0475919 0.0215445 -0.0045381 -0.1019002 -0.1322843 0.0205548 -0.0905843 0.0398263 0.0789343 0.0335136 0.0163475 0.0311968 -0.01466 0.1206426 0.019987 0.1171324 -0.0261887 -0.0979611 -0.0199641 0.1211136 0.0120077 0.0921996 0.0185255 0.0900894 0.0585113 0.0152325 0.119914 0.0340394 0.0173777 0.0428405 -0.106048 -0.0775219 0.0099422 -0.0645584 0.0222408 -0.0465727 -0.0273299 -0.1336777 -0.0509038 0.076453 -0.0154152 -0.1184387 0.0394572 -0.024363 228.6263117|3.6951514|254.8641815|-11.2506419|1.020285|233.7570417 -0.000005778 -0.000000572 -0.000008231 0.000007055 -0.000003702 -0.000011899 0.000003846 -0.000005637 -0.000011304 -0.000000040 -0.000002139 -0.000018761 -0.000008234 0.000000034 -0.000003052 -0.000000015 0.000005493 0.000001889 -0.000004414 0.000003624 -0.000009045 0.000000341 0.000001056 0.000005271 -0.000006961 0.000000400 0.000006955 -0.000002534 -0.000003396 -0.000005956 0.000003129 -0.000002564 0.000002776 -0.000001705 0.000000271 0.000004283 0.000001166 0.000000339 -0.000011968 0.000008026 -0.000000802 0.000007032 -0.000003700 0.000002809 0.000006714 -0.000006016 0.000001241 -0.000010963 0.000005636 -0.000001416 -0.000001326 0.000001382 0.000000220 0.000001534 0.000000901 -0.000000449 0.000002990 -0.000000072 0.000001596 0.000008998 0.000006022 -0.000000079 0.000009737 0.000010067 -0.000001386 0.000007029 0.000010397 -0.000002180 0.000005340 -0.000007145 0.000002448 0.000003908 -0.000003403 0.000001887 0.000008489 -0.000007950 0.000002905 0.000009561 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2813,-1.5327,1.3178;-1.8851,-1.0118,-1.9667;-1.6086,1.8642,-1.447;-3.6502,.3218,-.028;1.4995,1.8839,1.9;1.6944,.4159,.6522;.2964,.0022,-.143;2.646,.5704,-.6125;2.1941,-.9343,1.3193;-.9624,.0284,.4289;2.4723,1.6477,-1.6037;2.3793,-2.1879,.5515;-1.9923,.2625,-.7109;3.5394,1.4628,-2.6532;2.4292,-3.3167,1.5497;-1.0786,.8231,1.1675;1.4676,1.5593,-2.0202;2.5692,2.6021,-1.0829;1.5441,-2.2925,-.1423;3.309,-2.0856,-.0088;4.536,1.5345,-2.2119;3.4349,.4938,-3.1468;3.436,2.2487,-3.4062;1.4909,-3.3879,2.1042;2.588,-4.2561,1.0129;3.2522,-3.1781,2.2545; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2813,-1.5327,1.3178;-1.8851,-1.0118,-1.9667;-1.6086,1.8642,-1.447;-3.6502,.3218,-.028;1.4995,1.8839,1.9;1.6944,.4159,.6522;.2964,.0022,-.143;2.646,.5704,-.6125;2.1941,-.9343,1.3193;-.9624,.0284,.4289;2.4723,1.6477,-1.6037;2.3793,-2.1879,.5515;-1.9923,.2625,-.7109;3.5394,1.4628,-2.6532;2.4292,-3.3167,1.5497;-1.0786,.8231,1.1675;1.4676,1.5593,-2.0202;2.5692,2.6021,-1.0829;1.5441,-2.2925,-.1423;3.309,-2.0856,-.0088;4.536,1.5345,-2.2119;3.4349,.4938,-3.1468;3.436,2.2487,-3.4062;1.4909,-3.3879,2.1042;2.588,-4.2561,1.0129;3.2522,-3.1781,2.2545; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlorethoxyfos CONF112 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 0 1 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 459 A 444 A 444 724 459 85 85 2024.2713445618 26 26 26 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 -0.0343493081 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.379931 0.000000 4.392047 2.935660 0.000000 3.295740 2.941529 2.925809 0.000000 4.443524 5.898492 4.567599 5.716309 0.000000 3.618678 4.659375 4.173029 5.388508 1.936571 0.000000 2.641733 3.018751 2.965895 3.961120 3.026948 1.660724 0.000000 4.855139 4.986758 4.524583 6.328084 3.058205 1.590196 2.462503 0.000000 3.526575 5.238711 5.472228 6.127736 2.960159 1.586788 2.572346 2.490021 0.000000 1.824438 2.769912 2.703148 2.742030 3.415882 2.694242 1.382904 3.794611 3.418133 0.000000 5.721845 5.117780 4.089628 6.459489 3.643904 2.685416 3.094524 1.474223 3.910039 4.307123 0.000000 3.796959 5.090146 6.026378 6.556627 4.378691 2.694265 3.101210 3.005678 1.481684 4.011784 4.400631 0.000000 2.800687 1.792383 1.804008 1.793955 4.651677 3.933614 2.372401 4.649520 4.804218 1.553903 4.759032 5.168113 0.000000 6.926780 6.001624 5.302593 7.738365 5.006996 3.927492 4.353316 2.399776 4.830790 5.641212 1.508071 4.994303 5.984344 0.000000 4.123622 6.024157 7.219828 7.258547 5.294731 3.908682 4.292918 4.453273 2.405016 4.893751 5.881458 1.507700 6.121334 6.460684 0.000000 2.369250 3.720302 2.863634 2.879842 2.882425 2.849735 2.069266 4.135778 3.717861 1.091130 4.579105 4.626344 2.162719 6.027621 5.439553 0.000000 5.315926 4.225420 3.144008 5.629548 3.933746 2.915535 2.705605 2.085191 4.230633 3.774554 1.091152 4.635309 3.920078 2.168410 6.119156 4.145671 0.000000 6.138943 5.803688 4.258109 6.707714 3.249292 2.924974 3.578984 2.086909 4.291612 4.624147 1.091557 5.064760 5.140013 2.169101 6.479432 4.640679 1.783138 0.000000 3.269914 4.090040 5.377787 5.816239 4.649277 2.826512 2.612003 3.103440 2.098419 3.463493 4.303816 1.090738 4.399786 4.938418 2.166785 4.278009 4.285892 5.088540 0.000000 4.810043 5.653734 6.469314 7.363816 4.761860 3.049779 3.667785 2.803242 2.081402 4.785984 4.145042 1.090258 5.840402 4.431329 2.172273 5.393995 4.552061 4.865757 1.781940 0.000000 7.463708 6.911888 6.200801 8.558786 5.123467 4.186701 4.960099 2.656995 4.903921 6.282921 2.154442 5.113060 6.818323 1.092356 6.490158 6.591638 3.074449 2.506496 5.280190 4.411777 0.000000 6.803106 5.653519 5.495847 7.743041 5.581063 4.179409 4.372069 2.655343 4.850283 5.686772 2.153876 4.688623 5.953319 1.092396 6.130985 6.252457 2.504902 3.074691 4.512890 4.064008 1.780262 0.000000 7.672517 6.404455 5.425333 8.083210 5.660247 4.781453 5.054930 3.353412 5.831284 6.243732 2.130437 6.038439 6.377765 1.093287 7.519838 6.582715 2.504129 2.504726 5.903793 5.508531 1.773820 1.773889 0.000000 3.427100 5.797827 7.057047 6.688661 5.275778 4.076553 4.238988 4.937850 2.670289 4.527226 6.329995 2.154122 5.777753 7.096323 1.092232 5.021131 6.440911 6.870262 2.499831 3.076752 7.220153 6.813217 8.119005 0.000000 4.741505 6.277929 7.818003 7.807439 6.298574 4.770328 4.971994 5.093142 3.359027 5.594961 6.458728 2.129276 6.661012 6.859363 1.093506 6.266290 6.653842 7.171330 2.505947 2.504954 6.908284 6.370430 7.909450 1.774407 0.000000 4.913040 6.993093 7.921740 8.068624 5.368677 4.232156 4.959777 4.757979 2.651174 5.601591 6.227576 2.154699 6.938065 6.760590 1.092408 5.995637 6.625754 6.709395 3.073461 2.513830 6.618510 6.533780 7.843895 1.780186 1.773281 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1243,2.2516,.2664;2.2559,-.066,-1.9181;1.9769,-2.0567,.2214;3.7253,.2569,.6095;-1.6218,-.4243,2.5121;-1.655,-.0395,.6145;-.1599,-.0264,-.1083;-2.3891,-1.0354,-.3845;-2.2901,1.3693,.254;.9923,.4461,.493;-2.0316,-2.4624,-.4805;-2.3842,1.8749,-1.1355;2.1961,-.3034,-.1425;-2.9229,-3.0744,-1.5318;-2.6219,3.3614,-1.052;1.0108,.277,1.5708;-.9762,-2.5246,-.7507;-2.1846,-2.9139,.5014;-1.4525,1.6385,-1.651;-3.21,1.3468,-1.6129;-3.9747,-2.9831,-1.2516;-2.7672,-2.5942,-2.5006;-2.6804,-4.1362,-1.6279;-1.7859,3.8623,-.559;-2.7184,3.7611,-2.0652;-3.5425,3.579,-.5056; 0.3913893 0.2428311 0.2041435 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= 444 RedAO= T EigKep= 1.24D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 454 454 454 454 454 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65957979953 -3041.65957980 1 3.034409991495e+03 -1.126064736207e+04 3.160332066108e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324190822 LenY= 11323979682 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. PT144.300S 2024-08-22T20:44:58.000 -101.58683 -101.58488 -101.58487 -101.56680 -88.82606 -77.22225 -19.19411 -19.17216 -19.17205 -10.38461 -10.33915 -10.23537 -10.23497 -10.16213 -10.16188 -9.50148 -9.49955 -9.49953 -9.48169 -7.91407 -7.26690 -7.26496 -7.26494 -7.25572 -7.25559 -7.25381 -7.25372 -7.25370 -7.25363 -7.24641 -7.23635 -7.23610 -6.70237 -5.87861 -5.87063 -5.87052 -4.86522 -4.86420 -4.86236 -1.12908 -1.07974 -1.05239 -0.96404 -0.87202 -0.85758 -0.85414 -0.79792 -0.76793 -0.75006 -0.73437 -0.65390 -0.63563 -0.63151 -0.60035 -0.56102 -0.54445 -0.52769 -0.51689 -0.48993 -0.48752 -0.48570 -0.47064 -0.45751 -0.43450 -0.42706 -0.40838 -0.39376 -0.38806 -0.38559 -0.37929 -0.37398 -0.37107 -0.36211 -0.36009 -0.35542 -0.35023 -0.34873 -0.34061 -0.33614 -0.32800 -0.32597 -0.32364 -0.31847 -0.26760 -0.26692 -0.05952 -0.04487 -0.02530 -0.00387 0.00153 0.01158 0.01710 0.01881 0.02606 0.02805 0.03079 0.03841 0.04218 0.04527 0.04710 0.05244 0.05721 0.06456 0.06938 0.07100 0.07417 0.07649 0.07942 0.08031 0.08504 0.08565 0.09474 0.10005 0.10140 0.10434 0.10907 0.11100 0.11598 0.11794 0.12004 0.12264 0.12981 0.13114 0.13232 0.13920 0.14197 0.14432 0.15554 0.15792 0.15928 0.16361 0.17071 0.17135 0.17197 0.17558 0.18606 0.18995 0.19293 0.19606 0.19953 0.20553 0.20970 0.21535 0.21902 0.22429 0.22572 0.23594 0.23943 0.24458 0.24801 0.25195 0.25714 0.26295 0.26673 0.27135 0.28733 0.28976 0.29547 0.29941 0.30948 0.31619 0.32021 0.33036 0.33260 0.34076 0.34855 0.35598 0.35810 0.36811 0.37560 0.38379 0.39331 0.39643 0.39881 0.40317 0.40616 0.41540 0.41882 0.43080 0.43711 0.44863 0.45791 0.46120 0.46503 0.47116 0.47674 0.47961 0.48783 0.49137 0.49342 0.49962 0.50559 0.51579 0.52338 0.52920 0.53716 0.54310 0.55282 0.55655 0.56086 0.56897 0.57626 0.59163 0.61856 0.62385 0.63764 0.64764 0.65104 0.65384 0.66205 0.67907 0.68481 0.70080 0.70380 0.72224 0.72475 0.72562 0.75012 0.76218 0.76630 0.78327 0.80271 0.81548 0.82331 0.83105 0.84144 0.84492 0.84760 0.85571 0.86642 0.86860 0.87438 0.87907 0.88489 0.88939 0.89706 0.90570 0.91405 0.92700 0.93244 0.93688 0.94814 0.95435 0.95778 0.97542 0.98493 1.00199 1.00994 1.01538 1.03668 1.05123 1.05689 1.07154 1.09097 1.09721 1.11368 1.12505 1.14205 1.14934 1.17541 1.19701 1.21178 1.22891 1.23314 1.24453 1.25393 1.26147 1.27974 1.28467 1.30256 1.30499 1.31400 1.32978 1.34430 1.40789 1.46018 1.46459 1.47287 1.50569 1.51125 1.51940 1.54086 1.54998 1.55660 1.56221 1.57283 1.57691 1.59201 1.60410 1.62501 1.62828 1.63995 1.64246 1.65548 1.66022 1.66297 1.67692 1.70310 1.71419 1.72609 1.74279 1.76230 1.77010 1.78202 1.78602 1.81054 1.83230 1.84185 1.85434 1.86088 1.87940 1.88455 1.91262 1.97093 1.97880 2.01805 2.03168 2.03666 2.05122 2.07174 2.09964 2.10892 2.11981 2.17503 2.17948 2.24993 2.25833 2.26868 2.27155 2.27989 2.29476 2.31492 2.32509 2.33506 2.34820 2.36005 2.37828 2.43280 2.46155 2.46416 2.47247 2.48284 2.48396 2.50256 2.51035 2.52070 2.54480 2.55757 2.56894 2.57728 2.59151 2.59638 2.63861 2.64167 2.64412 2.65966 2.68430 2.70239 2.75037 2.78104 2.80647 2.81813 2.83487 2.83996 2.87851 2.88238 2.91712 2.92203 2.93226 2.94785 2.97811 3.00449 3.00937 3.05264 3.06003 3.08699 3.09277 3.11799 3.21805 3.24937 3.30383 3.34143 3.40301 3.47764 3.76525 3.80719 3.81302 3.82030 3.82248 3.82464 3.82964 3.94565 3.98260 4.04301 4.21822 4.22887 5.02408 5.04299 5.07777 5.09184 5.12073 5.19892 5.42706 5.47311 5.52514 7.21976 7.99368 9.72873 9.75106 9.77322 9.85189 13.95269 13.97350 14.03612 17.35854 17.36747 17.50460 23.39099 23.68663 23.85435 23.85867 23.97118 23.97304 25.85410 25.87771 25.91355 25.94649 25.96202 25.98457 26.06021 26.14472 26.42581 26.47136 26.64267 26.77410 49.87850 49.89297 49.91100 163.33889 189.19843 215.71826 215.74420 215.77430 215.87457 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.015788 -0.349795 -0.049048 -0.091262 -0.224424 -0.089233 -0.068392 -0.137669 -0.052501 -0.400429 -0.152712 -0.233240 0.751953 -0.497778 -0.584345 0.293390 0.218335 0.216190 0.214721 0.211173 0.165017 0.161489 0.174015 0.165999 0.174414 0.168346 -0.00000 -1.1852 -1.5529 -4.6048 5.0020 -134.3250 -120.9771 -136.9629 1.5570 14.0450 -2.1649 -3.5700 9.7779 -6.2079 1.5570 14.0450 -2.1649 1.8837 -21.4853 -40.4151 -31.5374 2.4991 -26.1806 14.4253 6.2438 -24.5991 6.5911 -4019.3380 -2139.0999 -1281.7370 10.5466 106.8722 22.3304 -4.8495 54.0753 -7.7353 -995.5386 -899.7486 -590.3854 -12.1762 52.2689 -9.7564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Chlorethoxyfos CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.6595798 RMSD=1.035e-09 Dipole=0.730696,-0.6406371,-1.711283 Quadrupole=-0.0548694,4.6457401,-4.5908707,-4.4146401,-8.8315146,-5.8948849 PG=C01 [X(C6H11Cl4O3P1S1)] 0 -1.2813022278 -1.5326666408 1.3178075579 0 -1.8850834042 -1.0118429976 -1.9667207733 0 -1.6085982775 1.8641911171 -1.447027957 0 -3.6501529333 0.3218222252 -0.0280457566 0 1.4994751061 1.8839490308 1.8999784216 0 1.694423419 0.4158718781 0.6521602011 0 0.2963736328 0.0021583075 -0.1430150425 0 2.6459790727 0.5703548207 -0.6125136539 0 2.1941464984 -0.9343468103 1.3193056993 0 -0.9624430819 0.0283576298 0.428927573 0 2.4722892424 1.6477066557 -1.6037139745 0 2.3793275395 -2.1879388851 0.5514505942 0 -1.992297047 0.2625296263 -0.710888169 0 3.5393609422 1.462755761 -2.6532037937 0 2.4291665799 -3.3167384939 1.5496930198 0 -1.0785901762 0.8231035218 1.1674756782 0 1.4676424961 1.5592539486 -2.0202152277 0 2.5692485923 2.6021060201 -1.082928832 0 1.5441427269 -2.2925382828 -0.1422595886 0 3.3089908524 -2.0856103035 -0.0088322589 0 4.5360126989 1.5344548278 -2.2118587314 0 3.4349408306 0.4938370199 -3.1467849163 0 3.4360223636 2.2486601339 -3.4061660832 0 1.4908511457 -3.3878675173 2.1041974135 0 2.5880432776 -4.2561000099 1.0129317111 0 3.2522429857 -3.1781491994 2.2544571047 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2813,-1.5327,1.3178;-1.8851,-1.0118,-1.9667;-1.6086,1.8642,-1.447;-3.6502,.3218,-.028;1.4995,1.8839,1.9;1.6944,.4159,.6522;.2964,.0022,-.143;2.646,.5704,-.6125;2.1941,-.9343,1.3193;-.9624,.0284,.4289;2.4723,1.6477,-1.6037;2.3793,-2.1879,.5515;-1.9923,.2625,-.7109;3.5394,1.4628,-2.6532;2.4292,-3.3167,1.5497;-1.0786,.8231,1.1675;1.4676,1.5593,-2.0202;2.5692,2.6021,-1.0829;1.5441,-2.2925,-.1423;3.309,-2.0856,-.0088;4.536,1.5345,-2.2119;3.4349,.4938,-3.1468;3.436,2.2487,-3.4062;1.4909,-3.3879,2.1042;2.588,-4.2561,1.0129;3.2522,-3.1781,2.2545; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Chlorethoxyfos CONF112 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 0 1 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 459 A 444 A 444 724 459 85 85 2024.2713445618 26 26 26 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 -0.0343493081 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.379931 0.000000 4.392047 2.935660 0.000000 3.295740 2.941529 2.925809 0.000000 4.443524 5.898492 4.567599 5.716309 0.000000 3.618678 4.659375 4.173029 5.388508 1.936571 0.000000 2.641733 3.018751 2.965895 3.961120 3.026948 1.660724 0.000000 4.855139 4.986758 4.524583 6.328084 3.058205 1.590196 2.462503 0.000000 3.526575 5.238711 5.472228 6.127736 2.960159 1.586788 2.572346 2.490021 0.000000 1.824438 2.769912 2.703148 2.742030 3.415882 2.694242 1.382904 3.794611 3.418133 0.000000 5.721845 5.117780 4.089628 6.459489 3.643904 2.685416 3.094524 1.474223 3.910039 4.307123 0.000000 3.796959 5.090146 6.026378 6.556627 4.378691 2.694265 3.101210 3.005678 1.481684 4.011784 4.400631 0.000000 2.800687 1.792383 1.804008 1.793955 4.651677 3.933614 2.372401 4.649520 4.804218 1.553903 4.759032 5.168113 0.000000 6.926780 6.001624 5.302593 7.738365 5.006996 3.927492 4.353316 2.399776 4.830790 5.641212 1.508071 4.994303 5.984344 0.000000 4.123622 6.024157 7.219828 7.258547 5.294731 3.908682 4.292918 4.453273 2.405016 4.893751 5.881458 1.507700 6.121334 6.460684 0.000000 2.369250 3.720302 2.863634 2.879842 2.882425 2.849735 2.069266 4.135778 3.717861 1.091130 4.579105 4.626344 2.162719 6.027621 5.439553 0.000000 5.315926 4.225420 3.144008 5.629548 3.933746 2.915535 2.705605 2.085191 4.230633 3.774554 1.091152 4.635309 3.920078 2.168410 6.119156 4.145671 0.000000 6.138943 5.803688 4.258109 6.707714 3.249292 2.924974 3.578984 2.086909 4.291612 4.624147 1.091557 5.064760 5.140013 2.169101 6.479432 4.640679 1.783138 0.000000 3.269914 4.090040 5.377787 5.816239 4.649277 2.826512 2.612003 3.103440 2.098419 3.463493 4.303816 1.090738 4.399786 4.938418 2.166785 4.278009 4.285892 5.088540 0.000000 4.810043 5.653734 6.469314 7.363816 4.761860 3.049779 3.667785 2.803242 2.081402 4.785984 4.145042 1.090258 5.840402 4.431329 2.172273 5.393995 4.552061 4.865757 1.781940 0.000000 7.463708 6.911888 6.200801 8.558786 5.123467 4.186701 4.960099 2.656995 4.903921 6.282921 2.154442 5.113060 6.818323 1.092356 6.490158 6.591638 3.074449 2.506496 5.280190 4.411777 0.000000 6.803106 5.653519 5.495847 7.743041 5.581063 4.179409 4.372069 2.655343 4.850283 5.686772 2.153876 4.688623 5.953319 1.092396 6.130985 6.252457 2.504902 3.074691 4.512890 4.064008 1.780262 0.000000 7.672517 6.404455 5.425333 8.083210 5.660247 4.781453 5.054930 3.353412 5.831284 6.243732 2.130437 6.038439 6.377765 1.093287 7.519838 6.582715 2.504129 2.504726 5.903793 5.508531 1.773820 1.773889 0.000000 3.427100 5.797827 7.057047 6.688661 5.275778 4.076553 4.238988 4.937850 2.670289 4.527226 6.329995 2.154122 5.777753 7.096323 1.092232 5.021131 6.440911 6.870262 2.499831 3.076752 7.220153 6.813217 8.119005 0.000000 4.741505 6.277929 7.818003 7.807439 6.298574 4.770328 4.971994 5.093142 3.359027 5.594961 6.458728 2.129276 6.661012 6.859363 1.093506 6.266290 6.653842 7.171330 2.505947 2.504954 6.908284 6.370430 7.909450 1.774407 0.000000 4.913040 6.993093 7.921740 8.068624 5.368677 4.232156 4.959777 4.757979 2.651174 5.601591 6.227576 2.154699 6.938065 6.760590 1.092408 5.995637 6.625754 6.709395 3.073461 2.513830 6.618510 6.533780 7.843895 1.780186 1.773281 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1243,2.2516,.2664;2.2559,-.066,-1.9181;1.9769,-2.0567,.2214;3.7253,.2569,.6095;-1.6218,-.4243,2.5121;-1.655,-.0395,.6145;-.1599,-.0264,-.1083;-2.3891,-1.0354,-.3845;-2.2901,1.3693,.254;.9923,.4461,.493;-2.0316,-2.4624,-.4805;-2.3842,1.8749,-1.1355;2.1961,-.3034,-.1425;-2.9229,-3.0744,-1.5318;-2.6219,3.3614,-1.052;1.0108,.277,1.5708;-.9762,-2.5246,-.7507;-2.1846,-2.9139,.5014;-1.4525,1.6385,-1.651;-3.21,1.3468,-1.6129;-3.9747,-2.9831,-1.2516;-2.7672,-2.5942,-2.5006;-2.6804,-4.1362,-1.6279;-1.7859,3.8623,-.559;-2.7184,3.7611,-2.0652;-3.5425,3.579,-.5056; 0.3913893 0.2428311 0.2041435 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= 444 RedAO= T EigKep= 1.24D-05 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 454 454 454 454 454 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.65957979953 -3041.65957980 1 3.034409991495e+03 -1.126064736207e+04 3.160332066108e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324190822 LenY= 11323979682 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 5.0671 244.69 0.0002 0.000 84 86 0.37751 85 86 0.59329 -3041.47336807 2 Singlet-A 5.0897 243.60 0.0001 0.000 84 86 0.59305 85 86 -0.37777 3 Singlet-A 5.3761 230.62 0.0004 0.000 84 87 0.33622 85 87 0.61573 4 Singlet-A 5.4149 228.97 0.0027 0.000 84 87 0.61606 85 87 -0.33669 5 Singlet-A 5.8841 210.71 0.0442 0.000 85 88 0.65576 85 89 0.22771 6 Singlet-A 5.8967 210.26 0.0243 0.000 84 88 0.65345 84 89 0.22034 7 Singlet-A 5.9141 209.64 0.0022 0.000 81 86 0.35571 83 86 0.58903 8 Singlet-A 6.1656 201.09 0.0110 0.000 77 86 -0.12833 80 86 -0.15317 81 86 0.45151 82 86 0.40163 83 86 -0.25750 9 Singlet-A 6.2760 197.55 0.0303 0.000 85 88 -0.23025 85 89 0.60906 85 91 -0.18277 10 Singlet-A 6.2885 197.16 0.0359 0.000 84 88 -0.23384 84 89 0.62124 84 91 -0.16545 PT5664S 2024-08-22T20:56:49.000 -101.58683 -101.58488 -101.58487 -101.56680 -88.82606 -77.22225 -19.19411 -19.17216 -19.17205 -10.38461 -10.33915 -10.23537 -10.23497 -10.16213 -10.16188 -9.50148 -9.49955 -9.49953 -9.48169 -7.91407 -7.26690 -7.26496 -7.26494 -7.25572 -7.25559 -7.25381 -7.25372 -7.25370 -7.25363 -7.24641 -7.23635 -7.23610 -6.70237 -5.87861 -5.87063 -5.87052 -4.86522 -4.86420 -4.86236 -1.12908 -1.07974 -1.05239 -0.96404 -0.87202 -0.85758 -0.85414 -0.79792 -0.76793 -0.75006 -0.73437 -0.65390 -0.63563 -0.63151 -0.60035 -0.56102 -0.54445 -0.52769 -0.51689 -0.48993 -0.48752 -0.48570 -0.47064 -0.45751 -0.43450 -0.42706 -0.40838 -0.39376 -0.38806 -0.38559 -0.37929 -0.37398 -0.37107 -0.36211 -0.36009 -0.35542 -0.35023 -0.34873 -0.34061 -0.33614 -0.32800 -0.32597 -0.32364 -0.31847 -0.26760 -0.26692 -0.05952 -0.04487 -0.02530 -0.00387 0.00153 0.01158 0.01710 0.01881 0.02606 0.02805 0.03079 0.03841 0.04218 0.04527 0.04710 0.05244 0.05721 0.06456 0.06938 0.07100 0.07417 0.07649 0.07942 0.08031 0.08504 0.08565 0.09474 0.10005 0.10140 0.10434 0.10907 0.11100 0.11598 0.11794 0.12004 0.12264 0.12981 0.13114 0.13232 0.13920 0.14197 0.14432 0.15554 0.15792 0.15928 0.16361 0.17071 0.17135 0.17197 0.17558 0.18606 0.18995 0.19293 0.19606 0.19953 0.20553 0.20970 0.21535 0.21902 0.22429 0.22572 0.23594 0.23943 0.24458 0.24801 0.25195 0.25714 0.26295 0.26673 0.27135 0.28733 0.28976 0.29547 0.29941 0.30948 0.31619 0.32021 0.33036 0.33260 0.34076 0.34855 0.35598 0.35810 0.36811 0.37560 0.38379 0.39331 0.39643 0.39881 0.40317 0.40616 0.41540 0.41882 0.43080 0.43711 0.44863 0.45791 0.46120 0.46503 0.47116 0.47674 0.47961 0.48783 0.49137 0.49342 0.49962 0.50559 0.51579 0.52338 0.52920 0.53716 0.54310 0.55282 0.55655 0.56086 0.56897 0.57626 0.59163 0.61856 0.62385 0.63764 0.64764 0.65104 0.65384 0.66205 0.67907 0.68481 0.70080 0.70380 0.72224 0.72475 0.72562 0.75012 0.76218 0.76630 0.78327 0.80271 0.81548 0.82331 0.83105 0.84144 0.84492 0.84760 0.85571 0.86642 0.86860 0.87438 0.87907 0.88489 0.88939 0.89706 0.90570 0.91405 0.92700 0.93244 0.93688 0.94814 0.95435 0.95778 0.97542 0.98493 1.00199 1.00994 1.01538 1.03668 1.05123 1.05689 1.07154 1.09097 1.09721 1.11368 1.12505 1.14205 1.14934 1.17541 1.19701 1.21178 1.22891 1.23314 1.24453 1.25393 1.26147 1.27974 1.28467 1.30256 1.30499 1.31400 1.32978 1.34430 1.40789 1.46018 1.46459 1.47287 1.50569 1.51125 1.51940 1.54086 1.54998 1.55660 1.56221 1.57283 1.57691 1.59201 1.60410 1.62501 1.62828 1.63995 1.64246 1.65548 1.66022 1.66297 1.67692 1.70310 1.71419 1.72609 1.74279 1.76230 1.77010 1.78202 1.78602 1.81054 1.83230 1.84185 1.85434 1.86088 1.87940 1.88455 1.91262 1.97093 1.97880 2.01805 2.03168 2.03666 2.05122 2.07174 2.09964 2.10892 2.11981 2.17503 2.17948 2.24993 2.25833 2.26868 2.27155 2.27989 2.29476 2.31492 2.32509 2.33506 2.34820 2.36005 2.37828 2.43280 2.46155 2.46416 2.47247 2.48284 2.48396 2.50256 2.51035 2.52070 2.54480 2.55757 2.56894 2.57728 2.59151 2.59638 2.63861 2.64167 2.64412 2.65966 2.68430 2.70239 2.75037 2.78104 2.80647 2.81813 2.83487 2.83996 2.87851 2.88238 2.91712 2.92203 2.93226 2.94785 2.97811 3.00449 3.00937 3.05264 3.06003 3.08699 3.09277 3.11799 3.21805 3.24937 3.30383 3.34143 3.40301 3.47764 3.76525 3.80719 3.81302 3.82030 3.82248 3.82464 3.82964 3.94565 3.98260 4.04301 4.21822 4.22887 5.02408 5.04299 5.07777 5.09184 5.12073 5.19892 5.42706 5.47311 5.52514 7.21976 7.99368 9.72873 9.75106 9.77322 9.85189 13.95269 13.97350 14.03612 17.35854 17.36747 17.50460 23.39099 23.68663 23.85435 23.85867 23.97118 23.97304 25.85410 25.87771 25.91355 25.94649 25.96202 25.98457 26.06021 26.14472 26.42581 26.47136 26.64267 26.77410 49.87850 49.89297 49.91100 163.33889 189.19843 215.71826 215.74420 215.77430 215.87457 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H 0.015788 -0.349795 -0.049048 -0.091262 -0.224424 -0.089233 -0.068392 -0.137669 -0.052501 -0.400429 -0.152712 -0.233240 0.751953 -0.497778 -0.584345 0.293390 0.218335 0.216190 0.214721 0.211173 0.165017 0.161489 0.174015 0.165999 0.174414 0.168346 -0.00000 -1.1852 -1.5529 -4.6048 5.0020 -134.3250 -120.9771 -136.9629 1.5570 14.0450 -2.1649 -3.5700 9.7779 -6.2079 1.5570 14.0450 -2.1649 1.8837 -21.4853 -40.4151 -31.5374 2.4991 -26.1806 14.4253 6.2438 -24.5991 6.5911 -4019.3380 -2139.0999 -1281.7370 10.5466 106.8722 22.3304 -4.8495 54.0753 -7.7353 -995.5386 -899.7486 -590.3854 -12.1762 52.2689 -9.7564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Chlorethoxyfos CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.6595798 RMSD=1.081e-09 PG=C01 [X(C6H11Cl4O3P1S1)] 0 -1.2813022278 -1.5326666408 1.3178075579 0 -1.8850834042 -1.0118429976 -1.9667207733 0 -1.6085982775 1.8641911171 -1.447027957 0 -3.6501529333 0.3218222252 -0.0280457566 0 1.4994751061 1.8839490308 1.8999784216 0 1.694423419 0.4158718781 0.6521602011 0 0.2963736328 0.0021583075 -0.1430150425 0 2.6459790727 0.5703548207 -0.6125136539 0 2.1941464984 -0.9343468103 1.3193056993 0 -0.9624430819 0.0283576298 0.428927573 0 2.4722892424 1.6477066557 -1.6037139745 0 2.3793275395 -2.1879388851 0.5514505942 0 -1.992297047 0.2625296263 -0.710888169 0 3.5393609422 1.462755761 -2.6532037937 0 2.4291665799 -3.3167384939 1.5496930198 0 -1.0785901762 0.8231035218 1.1674756782 0 1.4676424961 1.5592539486 -2.0202152277 0 2.5692485923 2.6021060201 -1.082928832 0 1.5441427269 -2.2925382828 -0.1422595886 0 3.3089908524 -2.0856103035 -0.0088322589 0 4.5360126989 1.5344548278 -2.2118587314 0 3.4349408306 0.4938370199 -3.1467849163 0 3.4360223636 2.2486601339 -3.4061660832 0 1.4908511457 -3.3878675173 2.1041974135 0 2.5880432776 -4.2561000099 1.0129317111 0 3.2522429857 -3.1781491994 2.2544571047 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C6H11Cl4O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2813,-1.5327,1.3178;-1.8851,-1.0118,-1.9667;-1.6086,1.8642,-1.447;-3.6502,.3218,-.028;1.4995,1.8839,1.9;1.6944,.4159,.6522;.2964,.0022,-.143;2.646,.5704,-.6125;2.1941,-.9343,1.3193;-.9624,.0284,.4289;2.4723,1.6477,-1.6037;2.3793,-2.1879,.5515;-1.9923,.2625,-.7109;3.5394,1.4628,-2.6532;2.4292,-3.3167,1.5497;-1.0786,.8231,1.1675;1.4676,1.5593,-2.0202;2.5692,2.6021,-1.0829;1.5441,-2.2925,-.1423;3.309,-2.0856,-.0088;4.536,1.5345,-2.2119;3.4349,.4938,-3.1468;3.436,2.2487,-3.4062;1.4909,-3.3879,2.1042;2.588,-4.2561,1.0129;3.2522,-3.1781,2.2545; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlorethoxyfos CONF112 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 0 1 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 822 A 732 A 732 1087 822 85 85 2024.2713445618 26 26 26 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 -0.0343493081 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.379931 0.000000 4.392047 2.935660 0.000000 3.295740 2.941529 2.925809 0.000000 4.443524 5.898492 4.567599 5.716309 0.000000 3.618678 4.659375 4.173029 5.388508 1.936571 0.000000 2.641733 3.018751 2.965895 3.961120 3.026948 1.660724 0.000000 4.855139 4.986758 4.524583 6.328084 3.058205 1.590196 2.462503 0.000000 3.526575 5.238711 5.472228 6.127736 2.960159 1.586788 2.572346 2.490021 0.000000 1.824438 2.769912 2.703148 2.742030 3.415882 2.694242 1.382904 3.794611 3.418133 0.000000 5.721845 5.117780 4.089628 6.459489 3.643904 2.685416 3.094524 1.474223 3.910039 4.307123 0.000000 3.796959 5.090146 6.026378 6.556627 4.378691 2.694265 3.101210 3.005678 1.481684 4.011784 4.400631 0.000000 2.800687 1.792383 1.804008 1.793955 4.651677 3.933614 2.372401 4.649520 4.804218 1.553903 4.759032 5.168113 0.000000 6.926780 6.001624 5.302593 7.738365 5.006996 3.927492 4.353316 2.399776 4.830790 5.641212 1.508071 4.994303 5.984344 0.000000 4.123622 6.024157 7.219828 7.258547 5.294731 3.908682 4.292918 4.453273 2.405016 4.893751 5.881458 1.507700 6.121334 6.460684 0.000000 2.369250 3.720302 2.863634 2.879842 2.882425 2.849735 2.069266 4.135778 3.717861 1.091130 4.579105 4.626344 2.162719 6.027621 5.439553 0.000000 5.315926 4.225420 3.144008 5.629548 3.933746 2.915535 2.705605 2.085191 4.230633 3.774554 1.091152 4.635309 3.920078 2.168410 6.119156 4.145671 0.000000 6.138943 5.803688 4.258109 6.707714 3.249292 2.924974 3.578984 2.086909 4.291612 4.624147 1.091557 5.064760 5.140013 2.169101 6.479432 4.640679 1.783138 0.000000 3.269914 4.090040 5.377787 5.816239 4.649277 2.826512 2.612003 3.103440 2.098419 3.463493 4.303816 1.090738 4.399786 4.938418 2.166785 4.278009 4.285892 5.088540 0.000000 4.810043 5.653734 6.469314 7.363816 4.761860 3.049779 3.667785 2.803242 2.081402 4.785984 4.145042 1.090258 5.840402 4.431329 2.172273 5.393995 4.552061 4.865757 1.781940 0.000000 7.463708 6.911888 6.200801 8.558786 5.123467 4.186701 4.960099 2.656995 4.903921 6.282921 2.154442 5.113060 6.818323 1.092356 6.490158 6.591638 3.074449 2.506496 5.280190 4.411777 0.000000 6.803106 5.653519 5.495847 7.743041 5.581063 4.179409 4.372069 2.655343 4.850283 5.686772 2.153876 4.688623 5.953319 1.092396 6.130985 6.252457 2.504902 3.074691 4.512890 4.064008 1.780262 0.000000 7.672517 6.404455 5.425333 8.083210 5.660247 4.781453 5.054930 3.353412 5.831284 6.243732 2.130437 6.038439 6.377765 1.093287 7.519838 6.582715 2.504129 2.504726 5.903793 5.508531 1.773820 1.773889 0.000000 3.427100 5.797827 7.057047 6.688661 5.275778 4.076553 4.238988 4.937850 2.670289 4.527226 6.329995 2.154122 5.777753 7.096323 1.092232 5.021131 6.440911 6.870262 2.499831 3.076752 7.220153 6.813217 8.119005 0.000000 4.741505 6.277929 7.818003 7.807439 6.298574 4.770328 4.971994 5.093142 3.359027 5.594961 6.458728 2.129276 6.661012 6.859363 1.093506 6.266290 6.653842 7.171330 2.505947 2.504954 6.908284 6.370430 7.909450 1.774407 0.000000 4.913040 6.993093 7.921740 8.068624 5.368677 4.232156 4.959777 4.757979 2.651174 5.601591 6.227576 2.154699 6.938065 6.760590 1.092408 5.995637 6.625754 6.709395 3.073461 2.513830 6.618510 6.533780 7.843895 1.780186 1.773281 0.000000 C6H11Cl4O3PS 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 0 324.91316099999995 AuxInfo=1/0/N:10;11;12;13;14;15;1;2;3;4;7;8;9;6;5;16;17;18;19;20;21;22;23;24;25;26/rA:26nCl0Cl0Cl0Cl0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1243,2.2516,.2664;2.2559,-.066,-1.9181;1.9769,-2.0567,.2214;3.7253,.2569,.6095;-1.6218,-.4243,2.5121;-1.655,-.0395,.6145;-.1599,-.0264,-.1083;-2.3891,-1.0354,-.3845;-2.2901,1.3693,.254;.9923,.4461,.493;-2.0316,-2.4624,-.4805;-2.3842,1.8749,-1.1355;2.1961,-.3034,-.1425;-2.9229,-3.0744,-1.5318;-2.6219,3.3614,-1.052;1.0108,.277,1.5708;-.9762,-2.5246,-.7507;-2.1846,-2.9139,.5014;-1.4525,1.6385,-1.651;-3.21,1.3468,-1.6129;-3.9747,-2.9831,-1.2516;-2.7672,-2.5942,-2.5006;-2.6804,-4.1362,-1.6279;-1.7859,3.8623,-.559;-2.7184,3.7611,-2.0652;-3.5425,3.579,-.5056; 0.3913893 0.2428311 0.2041435 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= 732 RedAO= T EigKep= 7.62D-06 NBF= 732 NBsUse= 732 1.00D-06 EigRej= -1.00D+00 NBFU= 732 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= 805 805 805 805 805 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -3041.66247472101 -3041.74608698916 -0.083612268147 -3041.74233929122 0.003747697943 -3041.74891455128 -0.006575260062 -3041.74902493663 -0.000110385355 -3041.74904679227 -0.000021855638 -3041.74904797924 -0.000001186964 -3041.74904801252 -0.000000033280 -3041.74904802545 -0.000000012938 -3041.74904802597 -0.000000000520 -3041.74904802596 0.000000000014 -3041.74904802620 -0.000000000236 -3041.74904803 12 3.034129024673e+03 -1.126126610657e+04 3.161142309202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323255390 LenY= 11322578884 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. PT5015.900S 2024-08-22T21:07:19.000 -101.58338 -101.58178 -101.58172 -101.56358 -88.82214 -77.20535 -19.19008 -19.16914 -19.16904 -10.37988 -10.33329 -10.23268 -10.23236 -10.16041 -10.16021 -9.49815 -9.49658 -9.49654 -9.47861 -7.90963 -7.26273 -7.26113 -7.26110 -7.25283 -7.25272 -7.25123 -7.25121 -7.25120 -7.25108 -7.24255 -7.23366 -7.23346 -6.68157 -5.87314 -5.86683 -5.86674 -4.84495 -4.84378 -4.84174 -1.11965 -1.07185 -1.04548 -0.95744 -0.86710 -0.85340 -0.84987 -0.79188 -0.76548 -0.74481 -0.72727 -0.64878 -0.63263 -0.62743 -0.59533 -0.55651 -0.53943 -0.52290 -0.51279 -0.48729 -0.48542 -0.48160 -0.46705 -0.45409 -0.43098 -0.42527 -0.40553 -0.39237 -0.38677 -0.38424 -0.37756 -0.37223 -0.36949 -0.36002 -0.35776 -0.35333 -0.34759 -0.34653 -0.33879 -0.33441 -0.32631 -0.32441 -0.32170 -0.31665 -0.26589 -0.26529 -0.06002 -0.04382 -0.02489 -0.00315 0.00026 0.01177 0.01639 0.01814 0.02501 0.02760 0.03033 0.03746 0.04093 0.04408 0.04640 0.05164 0.05729 0.06273 0.06741 0.06919 0.07144 0.07410 0.07620 0.07778 0.08105 0.08290 0.09133 0.09653 0.09924 0.10210 0.10619 0.10759 0.11306 0.11493 0.11730 0.11904 0.12580 0.12642 0.12986 0.13579 0.13801 0.14022 0.14964 0.15166 0.15375 0.15843 0.16250 0.16300 0.16539 0.16970 0.17794 0.18067 0.18171 0.19078 0.19210 0.19405 0.19890 0.19994 0.21129 0.21249 0.21579 0.21930 0.22711 0.23111 0.23880 0.23952 0.24198 0.24511 0.25206 0.25874 0.26054 0.26385 0.26893 0.27310 0.27590 0.28559 0.28614 0.29087 0.29453 0.29733 0.30301 0.30326 0.30520 0.30910 0.31176 0.31426 0.31883 0.32589 0.32864 0.33062 0.33341 0.33377 0.34071 0.34194 0.34550 0.35195 0.35727 0.36147 0.36393 0.36636 0.37437 0.38113 0.38343 0.38646 0.38931 0.39706 0.39769 0.40539 0.40702 0.40929 0.41347 0.41816 0.42277 0.42888 0.43140 0.43833 0.44188 0.44596 0.45468 0.45974 0.46255 0.46759 0.47758 0.48209 0.49215 0.49357 0.49956 0.50691 0.51468 0.52041 0.52756 0.53388 0.54070 0.54280 0.54429 0.55578 0.55948 0.56921 0.56941 0.57932 0.58594 0.59302 0.59467 0.60050 0.60252 0.61216 0.61548 0.62352 0.62920 0.64156 0.64537 0.64761 0.64896 0.65842 0.66583 0.67398 0.68433 0.68985 0.69387 0.70888 0.71096 0.71622 0.71926 0.73520 0.74267 0.74942 0.75672 0.76148 0.76900 0.77067 0.77765 0.78955 0.79321 0.80409 0.80649 0.82173 0.82831 0.83626 0.84265 0.84858 0.85619 0.87150 0.87561 0.87598 0.87982 0.89320 0.90224 0.90862 0.92223 0.93515 0.93877 0.95721 0.97025 0.97201 0.97902 0.99587 1.00365 1.00394 1.01979 1.03613 1.03994 1.04889 1.05391 1.06195 1.06898 1.07580 1.08129 1.08676 1.09256 1.09522 1.09908 1.10216 1.10557 1.11481 1.12323 1.12496 1.12611 1.13562 1.13848 1.14063 1.14688 1.14852 1.15120 1.16069 1.16468 1.17018 1.17044 1.17559 1.18263 1.18559 1.18847 1.19595 1.19750 1.20648 1.20884 1.21094 1.21479 1.22450 1.22868 1.23612 1.24338 1.24570 1.25340 1.26330 1.26946 1.27403 1.27919 1.28764 1.29125 1.29978 1.30890 1.31559 1.32827 1.33205 1.34150 1.34773 1.34855 1.35051 1.36348 1.36643 1.37222 1.37653 1.38315 1.38850 1.39650 1.39763 1.41780 1.43304 1.43497 1.44110 1.44331 1.46384 1.46873 1.48773 1.49139 1.49482 1.50783 1.51255 1.52229 1.52671 1.53581 1.54993 1.56163 1.58880 1.60470 1.62344 1.64442 1.64921 1.65729 1.66470 1.67247 1.68899 1.69733 1.71484 1.72306 1.72865 1.73483 1.74817 1.77551 1.78563 1.79861 1.80769 1.81619 1.82999 1.83551 1.86624 1.88275 1.89190 1.90122 1.91775 1.93578 1.94167 1.94913 1.95404 1.97936 1.98419 2.00076 2.00286 2.02226 2.03118 2.03766 2.04958 2.05025 2.05777 2.06454 2.06498 2.07458 2.08329 2.09142 2.10114 2.10505 2.10802 2.11745 2.12461 2.13380 2.14376 2.14533 2.15200 2.15778 2.17034 2.18926 2.19723 2.20548 2.20607 2.21026 2.21228 2.22595 2.23692 2.25636 2.26397 2.27256 2.29057 2.29531 2.30012 2.30610 2.32463 2.32777 2.34181 2.34461 2.36012 2.37079 2.38717 2.39859 2.41480 2.43718 2.44166 2.44929 2.45819 2.46318 2.47645 2.48884 2.50083 2.51374 2.52470 2.56003 2.58358 2.63097 2.65407 2.66882 2.67854 2.68804 2.70122 2.74239 2.77780 2.80142 2.81295 2.83644 2.86255 2.87218 2.89018 2.89538 2.90204 2.92481 2.94379 2.95221 2.96512 2.97633 2.99443 3.00199 3.02292 3.04093 3.05784 3.06248 3.08433 3.09075 3.10581 3.11072 3.11473 3.13652 3.17516 3.19076 3.19407 3.20952 3.22031 3.22881 3.23429 3.23923 3.25638 3.28268 3.29346 3.31834 3.32512 3.34949 3.35846 3.37084 3.37567 3.38150 3.41467 3.42040 3.44914 3.50258 3.51796 3.53801 3.55964 3.57146 3.60088 3.61662 3.63356 3.64294 3.64624 3.65604 3.67879 3.68943 3.69470 3.70279 3.73951 3.74609 3.81317 3.82936 3.83676 3.85279 3.86202 3.88031 3.90112 3.93076 3.94153 3.95429 3.97586 4.05840 4.07630 4.09157 4.09894 4.14602 4.15695 4.21545 4.23742 4.26128 4.29526 4.30088 4.30804 4.31440 4.32213 4.32616 4.32973 4.36316 4.37860 4.39237 4.40074 4.42501 4.44303 4.48784 4.50670 4.51369 4.53722 4.55396 4.56308 4.57107 4.58912 4.62622 4.63300 4.67351 4.68451 4.68856 4.69434 4.71577 4.72666 4.74429 4.78113 4.82068 4.86052 4.87795 5.09885 5.10523 5.11250 5.14379 5.14984 5.15553 5.15992 5.17102 5.17566 5.18631 5.19024 5.20146 5.20744 5.22022 5.22776 5.22929 5.24074 5.24251 5.25059 5.25732 5.26914 5.28535 5.30078 5.30995 5.31626 5.32739 5.32982 5.36520 5.39488 5.43711 5.43908 5.45872 5.49922 5.52313 5.53327 5.54165 5.56579 5.58661 5.60804 5.61376 5.62469 5.63711 5.68302 5.74268 5.74358 5.75224 5.76139 5.77169 5.78450 5.81218 5.83395 5.84240 5.85813 5.90576 5.93164 5.93801 6.00407 6.24027 6.30972 6.32441 6.42100 6.56739 7.11115 7.12535 7.20695 7.21232 7.21700 7.21950 7.30099 7.37556 7.41660 7.42452 7.42998 7.43917 7.55785 7.70968 7.71976 7.75178 7.75486 7.85727 7.87513 7.88173 7.95692 7.96575 8.09264 8.19497 8.20937 8.21759 8.24130 8.24747 8.27117 8.29233 8.37665 8.38652 9.99336 10.00800 10.05209 10.05654 14.23228 14.26895 14.30464 14.37886 14.39829 14.40834 14.43748 14.44026 14.45929 14.47409 14.48529 14.56582 14.68807 14.79025 14.85039 14.87404 14.90249 14.97726 17.49195 17.52288 17.83658 23.77558 24.22563 24.22907 24.26948 24.51923 24.52303 26.01715 26.09387 26.18090 26.24492 26.31771 26.51399 26.68528 26.74200 27.91777 28.04071 28.12700 28.24681 50.16602 50.17711 50.19447 164.36555 189.41515 216.02272 216.04107 216.09978 216.11422 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 Cl Cl Cl Cl S P O O O C C C C C C H H H H H H H H H H H -0.563364 -0.583791 -0.569870 -0.514225 -0.760545 1.260860 -0.312109 -0.590823 -0.508665 0.656290 0.003178 0.141249 1.380479 -0.511158 -0.607087 0.245577 0.236136 0.199170 0.219721 0.193520 0.159828 0.160439 0.163933 0.172386 0.165994 0.162877 -0.00000 -1.2878 -1.4780 -4.6919 5.0850 -132.8687 -120.3881 -136.1743 1.1945 13.7086 -1.9177 -3.0583 9.4222 -6.3639 1.1945 13.7086 -1.9177 0.6215 -20.4670 -39.9178 -30.9695 2.5882 -25.9425 14.3637 5.9862 -23.7134 6.0185 -3990.6693 -2141.5489 -1280.5811 7.9949 102.8464 18.6590 -4.0586 50.8224 -6.8112 -991.5329 -895.2200 -589.6873 -10.8987 49.6004 -9.7657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-08-22T00:00:00.000 0 Single Point Chlorethoxyfos CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3041.749048 RMSD=2.336e-09 Dipole=0.7708051,-0.6859822,-1.7139474 Quadrupole=0.198434,4.2628156,-4.4612497,-4.4960439,-8.4283774,-5.8910736 PG=C01 [X(C6H11Cl4O3P1S1)] 0 -1.2813022278 -1.5326666408 1.3178075579 0 -1.8850834042 -1.0118429976 -1.9667207733 0 -1.6085982775 1.8641911171 -1.447027957 0 -3.6501529333 0.3218222252 -0.0280457566 0 1.4994751061 1.8839490308 1.8999784216 0 1.694423419 0.4158718781 0.6521602011 0 0.2963736328 0.0021583075 -0.1430150425 0 2.6459790727 0.5703548207 -0.6125136539 0 2.1941464984 -0.9343468103 1.3193056993 0 -0.9624430819 0.0283576298 0.428927573 0 2.4722892424 1.6477066557 -1.6037139745 0 2.3793275395 -2.1879388851 0.5514505942 0 -1.992297047 0.2625296263 -0.710888169 0 3.5393609422 1.462755761 -2.6532037937 0 2.4291665799 -3.3167384939 1.5496930198 0 -1.0785901762 0.8231035218 1.1674756782 0 1.4676424961 1.5592539486 -2.0202152277 0 2.5692485923 2.6021060201 -1.082928832 0 1.5441427269 -2.2925382828 -0.1422595886 0 3.3089908524 -2.0856103035 -0.0088322589 0 4.5360126989 1.5344548278 -2.2118587314 0 3.4349408306 0.4938370199 -3.1467849163 0 3.4360223636 2.2486601339 -3.4061660832 0 1.4908511457 -3.3878675173 2.1041974135 0 2.5880432776 -4.2561000099 1.0129317111 0 3.2522429857 -3.1781491994 2.2544571047