Gaussian 16 GINC-ESTREMERA ALCAMI Optimization Methoxychlor CONF12 gas EM64L-G16RevC.01 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 89 89 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C16H15Cl3O2)] C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 330.52899999999977 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5772,-2.8848,.2816;.3807,-2.1117,-1.6895;1.2244,-2.9756,.8968;-4.6662,2.5269,-.5666;4.6374,2.3315,-.3605;-.0995,-.6252,.6029;-1.35,.1544,.2514;1.1695,.1607,.3491;-.0313,-2.0589,.0326;-1.9474,.8894,1.2647;2.1807,.1751,1.2973;-1.9181,.2375,-1.02;1.3625,.9054,-.8142;-3.0557,1.6943,1.0418;3.3568,.8883,1.1053;-3.0214,1.0313,-1.2611;2.525,1.6149,-1.026;-3.6006,1.7748,-.2342;3.5397,1.6099,-.0684;-5.2769,3.3007,.4325;5.6691,2.397,.5893;-.1567,-.8013,1.6816;-1.537,.8459,2.2667;2.0596,-.3803,2.2189;-1.5115,-.3267,-1.8467;.5859,.9529,-1.5651;-3.4742,2.2439,1.8735;4.1102,.8673,1.8805;-3.4495,1.0811,-2.2537;2.659,2.1896,-1.933;-5.682,2.6867,1.2433;-6.0994,3.8298,-.0433;-4.5914,4.0381,.8622;6.4429,3.0322,.1643;6.1033,1.4143,.7991;5.335,2.8399,1.533; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476474/Gau-3208008.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476474/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Methoxychlor CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.7703 1.7715 1.7788 1.346 1.4036 1.3458 1.4038 1.515 1.5141 1.5445 1.0944 1.3871 1.395 1.3863 1.3946 1.3877 1.0837 1.3888 1.0828 1.3804 1.0804 1.3782 1.0813 1.3898 1.0812 1.3898 1.0813 1.3938 1.0821 1.3952 1.0821 1.0947 1.0876 1.0947 1.0876 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.4708 118.5338 112.695 115.3672 105.5693 112.5114 107.0117 102.5282 117.2975 125.3339 117.3128 120.1355 122.2111 117.6453 109.0239 107.9192 110.0313 107.0236 113.3855 109.2788 122.2738 119.4136 118.3109 121.9007 119.6881 118.4111 121.2615 120.8654 117.8709 121.3207 120.2181 118.4496 119.615 118.7153 121.6697 119.66 118.7445 121.5954 120.6763 120.1881 119.1355 120.4017 120.4443 119.152 124.7172 116.4286 118.8542 124.6805 116.255 119.062 112.2727 106.6063 112.2284 108.4841 108.5936 108.5181 106.6042 112.2879 112.2014 108.4812 108.5255 108.6033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 0.5543 -179.5331 -61.8293 179.5074 60.8275 -1.5574 177.8626 -179.2491 62.0838 -60.5769 -92.1986 85.0026 136.6866 -46.1123 24.2712 -158.5277 134.7556 -44.1852 -92.7124 88.3467 19.1488 -159.7921 -45.5154 76.8734 -163.8402 -176.7177 -54.3288 64.9575 68.6673 -168.9438 -49.6575 176.6466 -2.8765 -0.7838 179.6931 -176.5037 4.0533 0.697 -178.7459 -179.6934 0.1612 -0.7051 179.1495 179.9577 1.2129 0.9917 -177.7531 0.1951 -179.8926 179.7232 -0.3645 -0.1697 179.7497 179.974 -0.1067 -0.0292 -179.8568 179.4299 -0.3977 -0.4058 -179.8765 178.3606 -1.1101 -179.594 0.4954 0.4964 -179.4142 -179.8215 0.7735 0.2615 -179.1435 179.504 -0.578 -0.6666 179.2514 -179.9481 -0.4937 -0.4707 178.9837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 597 A 576 A 927 597 2101.6994613912 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 576 RedAO= T EigKep= 1.43D-06 NBF= 576 NBsUse= 571 1.00D-06 EigRej= 9.68D-07 NBFU= 571 Berny optimization. local minimum Step number 11 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00581 0.01204 0.01359 0.01609 0.01632 0.01645 0.02095 0.02179 0.02196 0.02225 0.02230 0.02235 0.02239 0.02242 0.02249 0.02251 0.02256 0.02261 0.02265 0.02266 0.02290 0.02295 0.02305 0.02404 0.05327 0.05788 0.06014 0.09363 0.09783 0.10136 0.10197 0.10739 0.10740 0.13980 0.15427 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16038 0.16070 0.16115 0.16243 0.18830 0.21568 0.21972 0.22051 0.22777 0.22998 0.23163 0.23639 0.24188 0.24995 0.25000 0.25069 0.25346 0.26508 0.27192 0.27752 0.28203 0.28770 0.30154 0.31160 0.32868 0.34272 0.34273 0.34279 0.34359 0.34705 0.35090 0.35103 0.35525 0.35573 0.35636 0.35745 0.35763 0.35788 0.35842 0.36352 0.37877 0.40236 0.43046 0.43096 0.43109 0.44544 0.45014 0.46081 0.46796 0.47085 0.47646 0.47737 0.47980 0.48690 0.49147 0.50060 0.55913 0.58161 -2.50805195e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.41418 3.41299 3.42939 2.57673 2.68741 2.57609 2.68756 2.88134 2.88046 2.95082 2.06474 2.63459 2.64975 2.63340 2.64875 2.63616 2.05077 2.63705 2.04898 2.61956 2.04187 2.61679 2.04369 2.63828 2.04355 2.63860 2.04345 2.64390 2.04702 2.64643 2.04687 2.07104 2.05753 2.07108 2.05754 2.07089 2.07104 2.06882 2.06953 1.97899 2.00910 1.84228 1.97244 1.86162 1.77515 2.05084 2.18023 2.05150 2.08810 2.13778 2.05711 1.89974 1.88138 1.91564 1.87250 1.98574 1.90573 2.13149 2.08511 2.06658 2.12648 2.08644 2.07025 2.11462 2.10352 2.06488 2.11447 2.09567 2.07300 2.08417 2.08077 2.11823 2.08410 2.08124 2.11785 2.10350 2.11111 2.06858 2.09968 2.11468 2.06881 2.17887 2.02326 2.08105 2.17752 2.02119 2.08445 1.94451 1.84764 1.94457 1.90780 1.91011 1.90787 1.84755 1.94429 1.94455 1.90817 1.90783 1.91013 0.00072 3.13847 -1.07047 3.14051 1.06819 0.01014 -3.13946 3.13518 1.06271 -1.07580 -1.68909 1.41371 2.28491 -0.89548 0.34251 -2.83788 2.29932 -0.82073 -1.65701 1.50613 0.27913 -2.84092 -0.80880 1.32451 -2.86759 -3.12107 -0.98776 1.10333 1.17306 -2.97681 -0.88573 3.09702 -0.04084 -0.00870 3.13663 -3.10057 0.06033 0.00221 -3.12008 -3.12990 0.01790 -0.00886 3.13894 3.13335 0.00249 0.01294 -3.11792 0.00796 -3.14068 -3.13734 -0.00279 -0.00267 3.13976 3.13277 -0.00799 0.00492 -3.13291 3.12762 -0.01020 -0.00551 3.14156 3.12549 -0.01063 3.13706 -0.00057 0.00268 -3.13496 -3.13952 0.01034 0.00122 -3.13211 3.13948 -0.00573 -0.00579 3.13219 -3.14040 -0.00636 -0.00414 3.12990 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00003 0.00004 0.00003 0.00003 0.00004 -0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 3.41420 3.41304 3.42938 2.57673 2.68735 2.57608 2.68749 2.88130 2.88040 2.95087 2.06475 2.63461 2.64971 2.63341 2.64874 2.63614 2.05076 2.63703 2.04898 2.61957 2.04188 2.61680 2.04369 2.63831 2.04355 2.63863 2.04345 2.64388 2.04702 2.64641 2.04687 2.07104 2.05753 2.07109 2.05754 2.07090 2.07105 2.06887 2.06958 1.97904 2.00909 1.84234 1.97236 1.86169 1.77507 2.05081 2.18024 2.05151 2.08812 2.13775 2.05712 1.89974 1.88142 1.91565 1.87249 1.98574 1.90569 2.13147 2.08510 2.06660 2.12646 2.08643 2.07028 2.11462 2.10351 2.06490 2.11447 2.09566 2.07301 2.08417 2.08079 2.11820 2.08410 2.08126 2.11782 2.10349 2.11111 2.06858 2.09967 2.11469 2.06882 2.17887 2.02326 2.08106 2.17752 2.02118 2.08446 1.94455 1.84764 1.94460 1.90779 1.91008 1.90785 1.84755 1.94433 1.94458 1.90815 1.90781 1.91010 0.00064 3.13838 -1.07041 3.14057 1.06827 0.01025 -3.13933 3.13507 1.06261 -1.07591 -1.68873 1.41404 2.28535 -0.89507 0.34302 -2.83739 2.29945 -0.82067 -1.65693 1.50614 0.27912 -2.84100 -0.80878 1.32454 -2.86760 -3.12102 -0.98770 1.10335 1.17310 -2.97677 -0.88572 3.09696 -0.04085 -0.00873 3.13664 -3.10052 0.06035 0.00223 -3.12008 -3.12992 0.01787 -0.00882 3.13897 3.13338 0.00254 0.01291 -3.11794 0.00798 -3.14067 -3.13736 -0.00282 -0.00269 3.13973 3.13276 -0.00800 0.00492 -3.13291 3.12764 -0.01019 -0.00550 3.14157 3.12548 -0.01063 3.13706 -0.00057 0.00267 -3.13495 -3.13952 0.01033 0.00123 -3.13211 3.13948 -0.00574 -0.00579 3.13218 -3.14040 -0.00634 -0.00415 3.12991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001086 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.199228e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.8067 1.8061 1.8148 1.3635 1.4221 1.3632 1.4222 1.5247 1.5243 1.5615 1.0926 1.3942 1.4022 1.3935 1.4017 1.395 1.0852 1.3955 1.0843 1.3862 1.0805 1.3847 1.0815 1.3961 1.0814 1.3963 1.0813 1.3991 1.0832 1.4004 1.0832 1.0959 1.0888 1.096 1.0888 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.5348 118.5752 113.3879 115.113 105.5546 113.0125 106.6627 101.7086 117.5047 124.9179 117.542 119.6395 122.486 117.8635 108.8469 107.795 109.7582 107.2865 113.7746 109.1904 122.1257 119.4677 118.4063 121.8382 119.5441 118.6168 121.159 120.523 118.309 121.15 120.0731 118.7741 119.4141 119.2192 121.3654 119.4101 119.2462 121.3436 120.5216 120.9574 118.5207 120.3028 121.1625 118.534 124.84 115.9244 119.2352 124.7629 115.8054 119.4301 111.4124 105.8617 111.4154 109.3091 109.4415 109.3129 105.8566 111.3997 111.4143 109.3299 109.3107 109.4424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 0.0413 179.8212 -61.3336 179.9379 61.203 0.5808 -179.8776 179.6327 60.8891 -61.6388 -96.7775 80.9995 130.9155 -51.3074 19.6244 -162.5986 131.7411 -47.0245 -94.9395 86.295 15.9931 -162.7725 -46.3407 75.8889 -164.3006 -178.8239 -56.5942 63.2162 67.2115 -170.5589 -50.7484 177.4459 -2.3398 -0.4984 179.7159 -177.6495 3.4564 0.1268 -178.7673 -179.3298 1.0258 -0.5076 179.848 179.528 0.1428 0.7416 -178.6435 0.456 -179.9478 -179.7561 -0.1599 -0.1531 179.8948 179.4945 -0.4577 0.2816 -179.5024 179.1996 -0.5844 -0.3157 179.9981 179.0772 -0.609 179.7406 -0.0326 0.1533 -179.6198 -179.8814 0.5923 0.0697 -179.4565 179.8789 -0.3281 -0.3318 179.4611 -179.9319 -0.3642 -0.2375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0435391649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5772,-2.8848,.2816;.3807,-2.1117,-1.6895;1.2244,-2.9756,.8968;-4.6662,2.5269,-.5666;4.6374,2.3315,-.3605;-.0995,-.6252,.603;-1.35,.1544,.2513;1.1695,.1607,.3491;-.0313,-2.0589,.0326;-1.9474,.8894,1.2647;2.1807,.1751,1.2973;-1.9181,.2375,-1.02;1.3625,.9054,-.8142;-3.0557,1.6943,1.0418;3.3568,.8883,1.1052;-3.0214,1.0313,-1.2611;2.525,1.6149,-1.0261;-3.6006,1.7748,-.2342;3.5397,1.6099,-.0684;-5.2769,3.3007,.4325;5.6691,2.397,.5893;-.1567,-.8013,1.6816;-1.537,.8459,2.2667;2.0596,-.3803,2.2189;-1.5115,-.3267,-1.8467;.5859,.9529,-1.5651;-3.4742,2.244,1.8735;4.1102,.8673,1.8805;-3.4494,1.0811,-2.2537;2.659,2.1896,-1.933;-5.682,2.6867,1.2433;-6.0994,3.8298,-.0433;-4.5914,4.0381,.8622;6.4429,3.0322,.1643;6.1033,1.4143,.7991;5.335,2.8399,1.533; 0.000000 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8.922679 2.841451 9.044564 3.652072 9.444458 2.394914 11.205511 0.000000 2.890985 3.697560 2.724877 6.070305 6.102652 1.092614 2.100504 2.114781 2.079561 2.498897 2.551378 3.406728 3.401147 3.888890 3.939190 4.518156 4.528841 4.721649 4.752327 6.723273 6.770202 0.000000 4.122580 5.333261 4.921347 4.574403 7.043477 2.663948 2.147082 3.484999 3.939343 1.085219 3.965525 3.380172 4.391139 2.136371 5.130920 3.849665 5.460196 3.384658 5.785107 4.879081 7.737122 2.220863 0.000000 4.852897 4.714181 3.099265 7.849782 4.575134 2.709074 3.962118 2.146554 3.504797 4.304999 1.084275 5.152819 3.381771 5.642131 2.138307 6.308686 3.853906 6.526541 3.385728 8.433886 4.880624 2.295713 3.805763 0.000000 3.518646 2.633734 4.774218 4.465270 6.795783 2.842485 2.161621 3.449604 3.019503 3.381182 4.837440 1.080514 3.206581 3.865151 5.772414 2.123606 4.468740 3.384982 5.621782 5.745071 8.015013 3.823820 4.289331 5.388917 0.000000 4.841201 3.059663 4.662447 5.753711 4.468908 2.784338 2.852821 2.157183 3.459949 3.964599 3.381183 2.679488 1.081472 4.732973 3.866517 3.704522 2.128105 4.627586 3.387430 6.862593 5.748371 3.787175 4.559856 4.286083 2.364671 0.000000 5.608721 6.850077 7.123675 2.744949 8.613448 4.637872 3.407616 5.414066 5.804328 2.142022 6.117473 3.866153 5.874471 1.081403 7.116069 3.402865 6.899065 2.165694 7.472288 2.562221 9.440276 4.523584 2.439172 6.145426 4.946358 5.694946 0.000000 7.062441 6.111905 4.960953 9.319917 2.743087 4.665787 5.759944 3.405207 5.459610 6.143286 2.142690 6.710176 3.866374 7.322874 1.081348 7.801948 3.405799 8.082975 2.165576 9.908482 2.560167 4.586934 5.745057 2.443115 6.808044 4.947641 7.798390 0.000000 5.183405 5.046062 7.030825 2.527400 8.418581 4.746071 3.413950 5.396258 5.228889 3.847670 6.722229 2.154024 5.054265 3.385198 7.598827 1.083235 6.148858 2.139658 7.352850 3.947681 9.676913 5.495132 4.932711 7.240581 2.455957 4.152004 4.291707 8.619526 0.000000 7.063091 4.943045 6.060032 7.661301 2.526350 4.718570 5.076326 3.413525 5.434013 5.930132 3.852724 5.078043 2.154773 6.670932 3.388086 5.915499 1.083156 6.666438 2.140936 8.636162 3.946850 5.498891 6.290753 4.936873 4.792166 2.465929 7.473881 4.293369 6.268385 0.000000 6.891979 8.255156 8.967043 2.088420 10.652702 6.554501 5.136406 7.453304 7.461865 4.169734 8.328900 5.048262 7.720507 2.835974 9.332468 4.024479 8.781771 2.724327 9.544127 1.095945 11.589546 6.580736 4.679565 8.409855 6.021791 7.287793 2.360765 10.081202 4.445597 9.192346 0.000000 8.069187 8.970793 10.103773 2.013528 11.054679 7.548271 6.046851 8.256240 8.477158 5.291479 9.228460 5.626662 8.232288 3.905083 10.087441 4.354558 9.170654 3.265437 10.065766 1.088798 12.090504 7.770144 5.964721 9.486061 6.478134 7.660360 3.644377 10.902797 4.410464 9.383098 1.782053 0.000000 7.542626 8.385585 9.186411 2.088475 9.715387 6.538783 5.135560 7.092860 7.697961 4.170686 7.903113 5.048012 7.158784 2.834777 8.693952 4.025710 8.011950 2.723487 8.749265 1.095969 10.647879 6.653810 4.681757 8.132614 6.026514 6.774132 2.361635 9.432839 4.450488 8.316453 1.789362 1.782116 0.000000 10.058659 8.300482 8.020848 11.300735 2.013532 7.551354 8.370052 6.041072 8.302207 8.871623 5.291072 8.905622 5.623465 9.799632 3.904140 9.827622 4.353783 10.251747 3.265414 11.963702 1.088802 7.814078 8.723347 5.966214 8.807583 6.481814 10.315806 3.642345 10.394541 4.408203 12.410560 12.805327 11.378216 0.000000 8.885582 7.300244 6.575577 11.029561 2.088276 6.556488 7.619219 5.126067 7.140283 8.181380 4.166152 8.312508 5.043004 9.285861 2.833016 9.397420 4.023659 9.851994 2.721546 11.721746 1.095869 6.706696 7.934443 4.678191 8.197648 6.026325 9.834090 2.361576 10.056426 4.447296 12.031574 12.645918 11.222471 1.782224 0.000000 9.153067 7.861364 7.204389 10.358591 2.088514 6.563288 7.378163 5.135871 7.496469 7.677639 4.173110 8.129197 5.049115 8.633462 2.835964 9.037150 4.028414 9.275914 2.726948 10.887186 1.095949 6.632873 7.374725 4.686479 8.217830 6.027438 9.038439 2.356972 9.745646 4.448231 11.236938 11.789836 10.256201 1.782078 1.789294 0.000000 C16H15Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3941,3.0427,-.4026;.4242,2.2177,1.7533;1.4948,2.95,-.8584;-4.8849,-2.1153,.4836;4.5521,-2.5634,.5686;-.0111,.6611,-.5623;-1.3299,-.0357,-.2456;1.2135,-.1933,-.256;.1131,2.1213,-.0232;-1.9928,-.6677,-1.2967;2.2226,-.3181,-1.2089;-1.9034,-.1264,1.0307;1.362,-.8909,.9507;-3.1781,-1.378,-1.1059;3.3565,-1.0992,-.9823;-3.0847,-.8214,1.2384;2.4821,-1.6671,1.1961;-3.7319,-1.4569,.1732;3.4921,-1.775,.232;-5.5905,-2.7778,-.5583;5.6132,-2.7124,-.3665;-.0176,.8234,-1.6427;-1.5789,-.6135,-2.2984;2.1344,.2077,-2.153;-1.4408,.362,1.8762;.5902,-.8371,1.7063;-3.6526,-1.8509,-1.9549;4.1132,-1.1678,-1.7518;-3.5292,-.8827,2.2244;2.5971,-2.2063,2.1285;-5.9185,-2.0728,-1.3306;-6.4631,-3.2277,-.0875;-4.9806,-3.5641,-1.0175;6.3399,-3.3682,.1101;6.086,-1.7497,-.5914;5.2643,-3.1737,-1.2974; 0.2870412 0.1589783 0.1177074 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= 588 587 587 587 588 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 576 RedAO= T EigKep= 1.03D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.77D-07 NBFU= 572 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= 583 582 582 582 583 MxSgAt= 36 MxSgA2= 36. 1 8.62293286e-02 -1.20529559e+00 -9.76254349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015127342 -0.007765995 0.003023235 0.003418894 -0.000377408 -0.017155599 0.011844939 -0.008636581 0.009205045 -0.006533867 0.002324012 -0.009048308 0.004093920 0.006575308 -0.008172445 -0.000729272 0.002627326 0.004490847 0.000204204 -0.000374941 0.000416075 -0.000325221 0.000774673 0.000826564 0.000166813 0.004203829 0.001614754 0.001786947 -0.000098290 0.004835901 -0.000506979 -0.001992066 0.004949315 0.002013985 -0.002068305 -0.004994085 -0.003751897 0.001169594 -0.004210794 -0.001474737 0.003020993 0.005769422 0.003790973 -0.000929940 0.005501317 -0.001611847 -0.000518200 -0.004801289 -0.000003573 0.002414892 -0.004587086 0.006319136 -0.004555421 0.000776718 -0.006637552 -0.003898712 0.000509220 -0.006951043 0.007547307 0.007140805 0.010280427 0.001821457 0.006780620 0.000186224 -0.000164416 -0.000894606 0.000514406 -0.000103999 0.001168376 -0.000283994 -0.000848062 0.000640288 0.000493897 -0.000230748 0.000265120 -0.000496143 -0.000679425 -0.000241167 -0.000521805 0.000307452 -0.000343177 0.000417693 0.000355940 -0.000319639 -0.001307374 0.000890448 -0.000397632 0.001311790 0.000855983 -0.000327662 -0.000058902 -0.002021032 0.000465459 -0.000759251 0.000198197 -0.001440093 0.001959268 0.000545062 -0.000241047 0.000387297 0.000882307 -0.001360279 -0.000351944 -0.001954209 -0.000616011 -0.001758069 0.000702967 0.000771837 0.017155599 0.004238908 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.06471144793 -2150.06471552443 -0.000004076496 -2150.06471550179 0.000000022635 -2150.06471557041 -0.000000068613 -2150.06471557281 -0.000000002401 -2150.06471557261 0.000000000200 -2150.06471557297 -0.000000000358 -2150.06471557298 -0.000000000010 -2150.06471557290 0.000000000077 -2150.06471557278 0.000000000115 -2150.06471557 10 2.143528908375e+03 -9.233782779431e+03 2.859615067081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 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) PT27305.900S Sun Sep 8 00:54:40 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.002453 -0.219556 -0.076841 -0.163976 -0.163117 0.097077 0.878861 0.782520 -0.025293 -0.231606 -0.074855 -0.392922 -0.501659 0.078684 0.089686 -0.482841 -0.517829 -0.348248 -0.283281 -0.245396 -0.239688 0.159566 0.106553 0.117960 0.131618 0.136680 0.120294 0.120490 0.124255 0.124040 0.144090 0.157960 0.145158 0.157975 0.145861 0.145330 -0.00000 -101.56593 -101.56296 -101.56289 -19.16213 -19.16199 -10.36175 -10.24231 -10.24225 -10.23254 -10.23225 -10.22292 -10.19117 -10.18884 -10.18539 -10.18474 -10.18206 -10.18182 -10.18172 -10.18043 -10.17718 -10.17581 -9.48095 -9.47787 -9.47771 -7.24605 -7.24302 -7.24290 -7.23534 -7.23516 -7.23223 -7.23211 -7.23210 -7.23186 -1.07737 -1.07722 -0.94314 -0.87446 -0.86345 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0.20975 0.21354 0.21570 0.21783 0.21976 0.22295 0.22810 0.22941 0.22988 0.23597 0.24089 0.24199 0.24539 0.24640 0.25120 0.25165 0.25541 0.25857 0.26593 0.26893 0.27205 0.27564 0.27820 0.27903 0.28322 0.28603 0.28822 0.29324 0.29549 0.30248 0.30413 0.30533 0.31124 0.31610 0.31986 0.32533 0.32892 0.33827 0.33870 0.34631 0.35105 0.35433 0.35634 0.36698 0.36800 0.37315 0.37717 0.37901 0.38617 0.39753 0.41095 0.42131 0.43011 0.43157 0.43621 0.44038 0.45639 0.46483 0.47289 0.48189 0.48945 0.49234 0.49546 0.50338 0.50807 0.50901 0.51341 0.52055 0.52576 0.52980 0.53311 0.54232 0.54711 0.54924 0.55294 0.56548 0.57075 0.57972 0.58400 0.58679 0.59431 0.59707 0.60623 0.61157 0.61856 0.62113 0.62554 0.63518 0.63873 0.64258 0.64670 0.65344 0.65946 0.66474 0.67000 0.67244 0.67953 0.68732 0.69045 0.70237 0.70560 0.71036 0.71757 0.71933 0.72936 0.73318 0.73545 0.73601 0.74216 0.74938 0.75655 0.75762 0.76017 0.76325 0.76687 0.79056 0.80171 0.80577 0.81915 0.83200 0.83940 0.84450 0.85773 0.85870 0.86460 0.87145 0.88404 0.88460 0.89251 0.89595 0.89858 0.90503 0.91526 0.91910 0.92708 0.94010 0.94127 0.94942 0.96660 0.97121 0.97974 0.97993 0.98807 0.99098 1.00336 1.00809 1.01025 1.01638 1.02103 1.02442 1.03418 1.03926 1.04286 1.05085 1.05636 1.06370 1.08542 1.08878 1.09009 1.09931 1.10361 1.11629 1.12221 1.13218 1.14716 1.15435 1.15856 1.19045 1.19936 1.21902 1.25650 1.25831 1.26384 1.27837 1.28469 1.28626 1.28970 1.29354 1.31307 1.31885 1.34841 1.36586 1.39221 1.39560 1.40132 1.41603 1.42725 1.42814 1.45673 1.47212 1.48304 1.49120 1.50322 1.51913 1.52543 1.53050 1.53286 1.55498 1.56357 1.57017 1.57648 1.57989 1.58824 1.59405 1.59754 1.60070 1.61029 1.61448 1.62386 1.63916 1.65532 1.66370 1.67191 1.68702 1.68764 1.69675 1.70131 1.71217 1.72522 1.73898 1.74117 1.75841 1.77629 1.77930 1.78649 1.79059 1.79446 1.81472 1.81646 1.83192 1.83698 1.86252 1.86898 1.87519 1.89123 1.90229 1.90500 1.92186 1.93233 1.94184 1.94874 1.96851 1.97627 1.99480 2.00206 2.00918 2.02386 2.02655 2.03536 2.05315 2.06348 2.07032 2.07421 2.08263 2.08555 2.09379 2.10586 2.10852 2.11515 2.15097 2.16359 2.18913 2.19391 2.21204 2.21926 2.27786 2.29105 2.30921 2.31000 2.32553 2.32804 2.33580 2.34562 2.35576 2.38208 2.39324 2.39790 2.40885 2.42423 2.42699 2.42958 2.43685 2.45463 2.46393 2.46996 2.47356 2.49829 2.50857 2.51056 2.53821 2.54595 2.55027 2.58145 2.59450 2.60678 2.62997 2.63729 2.65416 2.66673 2.68897 2.69468 2.69920 2.71435 2.72315 2.73060 2.73687 2.74967 2.77845 2.79108 2.79468 2.79893 2.80327 2.81078 2.81714 2.82621 2.83257 2.84113 2.85080 2.86536 2.86625 2.88969 2.92724 2.94372 2.94594 2.95599 2.95729 2.97292 2.99177 3.04382 3.04438 3.05715 3.06145 3.07645 3.08472 3.09952 3.10416 3.11408 3.12013 3.12710 3.19564 3.21263 3.23237 3.24173 3.24216 3.33990 3.34835 3.37223 3.39868 3.41012 3.44990 3.46705 3.51915 3.52967 3.59961 3.61551 3.63312 3.63557 3.72191 3.72829 3.76538 3.76600 3.82799 3.82928 3.85194 4.00470 4.00950 4.08473 4.08552 4.15182 4.15888 4.16389 4.17376 4.20326 4.21696 4.32109 4.36187 4.85331 4.85634 5.01931 5.01965 5.38959 5.39050 5.78089 5.78225 9.80819 9.82875 9.90165 23.46732 23.62399 23.63455 23.83988 23.90139 23.90216 23.95209 23.95945 23.96584 23.97261 24.06047 24.06785 24.10934 24.11734 24.18754 24.19209 25.93222 25.95924 26.03344 26.07923 26.13086 26.14698 26.60917 26.64686 26.89160 49.95549 49.95590 215.80864 215.83555 215.93317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.001875 -0.204093 -0.064369 -0.175557 -0.175806 0.494834 0.972636 0.941053 -0.195763 -0.239506 -0.228426 -0.550192 -0.184232 0.128669 -0.259658 -0.459782 -0.647602 -0.429891 -0.278749 -0.243167 -0.235359 0.148309 0.109781 0.118145 0.130056 0.126962 0.121414 0.121930 0.126921 0.126627 0.146330 0.159672 0.146309 0.159819 0.148466 0.146091 -0.00000 7.76195786e-02 -1.21228219e+00 -1.02408037e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1973 -3.0813 -2.6030 4.0384 -122.8043 -150.0494 -137.7114 1.9275 -0.8959 4.8491 14.0508 -13.1944 -0.8563 1.9275 -0.8959 4.8491 33.6716 -15.7654 8.0969 -12.1761 -83.3696 -68.4284 -2.9971 0.4720 -12.8687 -7.2835 -6453.3836 -3639.5433 -947.3454 8.9787 12.9995 40.1525 28.4361 -8.4789 -1.7473 -1585.8911 -1397.6873 -769.7240 149.3026 14.3776 11.2656 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2150.0647156 8.924E-9 7.57E-6 10.069697,-9.524922,-0.544775,-2.9935946,1.2172565,3.4239379 C01 [X(C16H15Cl3O2)] 0.1365605 1.1988225 1.0337163 -0.000001677 0.000001682 -0.000000674 0.000003067 0.000004096 -0.000003980 0.000000463 0.000008973 -0.000003362 -0.000006213 0.000011212 0.000011781 0.000008577 0.000006594 0.000014292 0.000002353 0.000034397 0.000000916 0.000002593 -0.000009681 -0.000018788 -0.000008559 -0.000006485 -0.000002329 -0.000000836 -0.000008113 0.000008471 -0.000010839 0.000008007 0.000009711 0.000015516 0.000002180 0.000001470 0.000004724 -0.000006674 0.000011854 -0.000002018 -0.000007815 0.000002761 0.000014513 -0.000006677 0.000010002 -0.000013095 -0.000009266 0.000009484 -0.000011092 0.000008111 0.000004659 0.000011588 0.000002763 0.000002824 0.000005063 -0.000009269 -0.000014966 -0.000007969 0.000000060 -0.000014587 0.000006166 -0.000012006 -0.000015322 -0.000011791 -0.000002574 -0.000016866 -0.000000859 -0.000010576 0.000000845 0.000001372 -0.000001138 -0.000001597 -0.000002352 -0.000001135 -0.000000776 0.000001338 -0.000002336 0.000000057 0.000000621 -0.000000444 0.000000942 -0.000000635 -0.000000426 -0.000002841 -0.000000194 0.000002336 -0.000002757 0.000000045 -0.000000515 0.000000489 -0.000000149 0.000000245 0.000000074 -0.000000881 0.000001238 0.000002068 0.000000268 -0.000001168 0.000000945 -0.000002420 0.000001533 0.000001596 -0.000000558 -0.000000369 0.000000194 0.000001313 0.000001399 0.000002227 0.000002554 0.000001842 0.000001181 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6419,-2.8611,.385;.2919,-2.1613,-1.7138;1.2319,-2.9814,.922;-4.7216,2.5416,-.5649;4.7216,2.3007,-.3831;-.0944,-.5875,.5988;-1.3494,.205,.2499;1.1973,.1767,.3324;-.0616,-2.0504,.0539;-1.9941,.879,1.2861;2.1854,.2233,1.314;-1.8785,.343,-1.0413;1.4303,.867,-.865;-3.1188,1.6747,1.0669;3.3791,.9207,1.1243;-2.9996,1.1233,-1.2775;2.6105,1.5605,-1.074;-3.6288,1.7996,-.2267;3.598,1.5902,-.0814;-5.4064,3.2492,.4612;5.7637,2.3677,.5823;-.1433,-.7537,1.6776;-1.6139,.7903,2.2987;2.0324,-.2989,2.2518;-1.4288,-.1741,-1.8767;.6784,.873,-1.6423;-3.5814,2.1772,1.9053;4.1167,.9305,1.915;-3.4103,1.2212,-2.275;2.7909,2.094,-1.9993;-5.8066,2.5665,1.2194;-6.2302,3.7636,-.0309;-4.7541,3.9869,.9424;6.5495,2.9709,.1305;6.1587,1.3721,.8141;5.4232,2.8491,1.5061; Gaussian 16 GINC-ESTREMERA ALCAMI Optimization Methoxychlor CONF12 gas EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6419,-2.8611,.385;.2919,-2.1613,-1.7138;1.2319,-2.9814,.922;-4.7216,2.5416,-.5649;4.7216,2.3007,-.3831;-.0944,-.5875,.5988;-1.3494,.205,.2499;1.1973,.1767,.3324;-.0616,-2.0504,.0539;-1.9941,.879,1.2861;2.1854,.2233,1.314;-1.8785,.343,-1.0413;1.4303,.867,-.865;-3.1188,1.6747,1.0669;3.3791,.9207,1.1243;-2.9996,1.1233,-1.2775;2.6105,1.5605,-1.074;-3.6288,1.7996,-.2267;3.598,1.5902,-.0814;-5.4064,3.2492,.4612;5.7637,2.3677,.5823;-.1433,-.7537,1.6776;-1.6139,.7903,2.2987;2.0324,-.2989,2.2518;-1.4288,-.1741,-1.8767;.6784,.873,-1.6423;-3.5814,2.1772,1.9053;4.1167,.9305,1.915;-3.4103,1.2212,-2.275;2.7909,2.094,-1.9993;-5.8066,2.5665,1.2194;-6.2302,3.7636,-.0309;-4.7541,3.9869,.9424;6.5495,2.9709,.1305;6.1587,1.3721,.8141;5.4232,2.8491,1.5061; Optimization Methoxychlor CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.8067 1.8061 1.8148 1.3635 1.4221 1.3632 1.4222 1.5247 1.5243 1.5615 1.0926 1.3942 1.4022 1.3935 1.4017 1.395 1.0852 1.3955 1.0843 1.3862 1.0805 1.3847 1.0815 1.3961 1.0814 1.3963 1.0813 1.3991 1.0832 1.4004 1.0832 1.0959 1.0888 1.096 1.0888 1.0959 1.0959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.5348 118.5752 113.3879 115.113 105.5546 113.0125 106.6627 101.7086 117.5047 124.9179 117.542 119.6395 122.486 117.8635 108.8469 107.795 109.7582 107.2865 113.7746 109.1904 122.1257 119.4677 118.4063 121.8382 119.5441 118.6168 121.159 120.523 118.309 121.15 120.0731 118.7741 119.4141 119.2192 121.3654 119.4101 119.2462 121.3436 120.5216 120.9574 118.5207 120.3028 121.1625 118.534 124.84 115.9244 119.2352 124.7629 115.8054 119.4301 111.4124 105.8617 111.4154 109.3091 109.4415 109.3129 105.8566 111.3997 111.4143 109.3299 109.3107 109.4424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 0.0413 179.8212 -61.3336 179.9379 61.203 0.5808 -179.8776 179.6327 60.8891 -61.6388 -96.7775 80.9995 130.9155 -51.3074 19.6244 -162.5986 131.7411 -47.0245 -94.9395 86.295 15.9931 -162.7725 -46.3407 75.8889 -164.3006 -178.8239 -56.5942 63.2162 67.2115 -170.5589 -50.7484 177.4459 -2.3398 -0.4984 179.7159 -177.6495 3.4564 0.1268 -178.7673 -179.3298 1.0258 -0.5076 179.848 179.528 0.1428 0.7416 -178.6435 0.456 -179.9478 -179.7561 -0.1599 -0.1531 179.8948 179.4945 -0.4577 0.2816 -179.5024 179.1996 -0.5844 -0.3157 179.9981 179.0772 -0.609 179.7406 -0.0326 0.1533 -179.6198 -179.8814 0.5923 0.0697 -179.4565 179.8789 -0.3281 -0.3318 179.4611 -179.9319 -0.3642 -0.2375 179.3302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00388 0.00394 0.00476 0.01138 0.01350 0.01366 0.01488 0.01556 0.01728 0.01734 0.01843 0.01845 0.02037 0.02059 0.02131 0.02184 0.02376 0.02405 0.02686 0.02705 0.02789 0.02813 0.03071 0.03108 0.05110 0.05397 0.06117 0.07616 0.08071 0.08682 0.08684 0.08707 0.08709 0.11085 0.11137 0.11601 0.11642 0.12004 0.12134 0.12724 0.12849 0.12990 0.13010 0.15903 0.16121 0.17049 0.17508 0.17680 0.18248 0.18483 0.18487 0.18566 0.18669 0.18853 0.19188 0.19398 0.19606 0.19906 0.21620 0.21869 0.23054 0.24349 0.26564 0.27556 0.27935 0.29029 0.30412 0.31779 0.32280 0.32372 0.32381 0.32395 0.33052 0.33275 0.33917 0.34215 0.34257 0.35034 0.35362 0.35596 0.35728 0.35840 0.36144 0.36193 0.36960 0.37000 0.37136 0.38798 0.39614 0.40425 0.41374 0.41569 0.44647 0.45362 0.46377 0.46741 0.47909 0.49661 0.49858 0.53660 0.53738 Angle between quadratic step and forces= 77.35 degrees. 1 2 0.00059703 0.00000021 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.41418 3.41299 3.42939 2.57673 2.68741 2.57609 2.68756 2.88134 2.88046 2.95082 2.06474 2.63459 2.64975 2.63340 2.64875 2.63616 2.05077 2.63705 2.04898 2.61956 2.04187 2.61679 2.04369 2.63828 2.04355 2.63860 2.04345 2.64390 2.04702 2.64643 2.04687 2.07104 2.05753 2.07108 2.05754 2.07089 2.07104 2.06882 2.06953 1.97899 2.00910 1.84228 1.97244 1.86162 1.77515 2.05084 2.18023 2.05150 2.08810 2.13778 2.05711 1.89974 1.88138 1.91564 1.87250 1.98574 1.90573 2.13149 2.08511 2.06658 2.12648 2.08644 2.07025 2.11462 2.10352 2.06488 2.11447 2.09567 2.07300 2.08417 2.08077 2.11823 2.08410 2.08124 2.11785 2.10350 2.11111 2.06858 2.09968 2.11468 2.06881 2.17887 2.02326 2.08105 2.17752 2.02119 2.08445 1.94451 1.84764 1.94457 1.90780 1.91011 1.90787 1.84755 1.94429 1.94455 1.90817 1.90783 1.91013 0.00072 3.13847 -1.07047 3.14051 1.06819 0.01014 -3.13946 3.13518 1.06271 -1.07580 -1.68909 1.41371 2.28491 -0.89548 0.34251 -2.83788 2.29932 -0.82073 -1.65701 1.50613 0.27913 -2.84092 -0.80880 1.32451 -2.86759 -3.12107 -0.98776 1.10333 1.17306 -2.97681 -0.88573 3.09702 -0.04084 -0.00870 3.13663 -3.10057 0.06033 0.00221 -3.12008 -3.12990 0.01790 -0.00886 3.13894 3.13335 0.00249 0.01294 -3.11792 0.00796 -3.14068 -3.13734 -0.00279 -0.00267 3.13976 3.13277 -0.00799 0.00492 -3.13291 3.12762 -0.01020 -0.00551 3.14156 3.12549 -0.01063 3.13706 -0.00057 0.00268 -3.13496 -3.13952 0.01034 0.00122 -3.13211 3.13948 -0.00573 -0.00579 3.13219 -3.14040 -0.00636 -0.00414 3.12990 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00001 -0.00006 0.00001 -0.00006 -0.00003 -0.00006 0.00004 0.00001 0.00004 -0.00005 0.00001 -0.00002 -0.00004 -0.00000 -0.00004 -0.00000 0.00003 0.00000 0.00001 0.00001 0.00003 -0.00000 0.00003 -0.00000 -0.00004 -0.00000 -0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00004 0.00004 -0.00002 0.00004 0.00006 -0.00008 0.00010 -0.00007 -0.00006 0.00003 0.00002 0.00006 -0.00008 0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00001 0.00004 -0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00004 -0.00001 -0.00003 -0.00003 -0.00038 -0.00036 0.00030 0.00030 0.00031 0.00065 0.00061 -0.00051 -0.00052 -0.00053 0.00081 0.00072 0.00092 0.00083 0.00095 0.00087 0.00025 0.00018 0.00021 0.00013 0.00014 0.00006 0.00006 0.00009 0.00002 0.00014 0.00017 0.00010 0.00010 0.00013 0.00006 -0.00009 -0.00004 -0.00001 0.00003 0.00009 0.00006 0.00000 -0.00003 -0.00004 -0.00006 0.00003 0.00001 0.00006 0.00007 -0.00002 -0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00000 -0.00003 0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 0.00001 0.00004 0.00001 -0.00002 0.00006 -0.00004 0.00001 -0.00006 0.00001 -0.00006 -0.00003 -0.00006 0.00004 0.00001 0.00004 -0.00005 0.00001 -0.00002 -0.00004 -0.00000 -0.00004 -0.00000 0.00003 0.00000 0.00001 0.00001 0.00003 -0.00000 0.00003 -0.00000 -0.00004 -0.00000 -0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00004 0.00004 -0.00002 0.00004 0.00006 -0.00008 0.00010 -0.00007 -0.00006 0.00003 0.00002 0.00006 -0.00008 0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00001 0.00004 -0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00004 -0.00001 -0.00003 -0.00003 -0.00038 -0.00036 0.00030 0.00030 0.00031 0.00065 0.00061 -0.00051 -0.00052 -0.00053 0.00081 0.00072 0.00092 0.00083 0.00095 0.00087 0.00025 0.00018 0.00021 0.00013 0.00014 0.00006 0.00006 0.00009 0.00002 0.00014 0.00017 0.00010 0.00010 0.00013 0.00006 -0.00009 -0.00004 -0.00001 0.00003 0.00009 0.00006 0.00000 -0.00003 -0.00004 -0.00006 0.00003 0.00001 0.00006 0.00007 -0.00002 -0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00000 -0.00003 0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 0.00001 0.00004 0.00001 3.41417 3.41304 3.42935 2.57674 2.68735 2.57609 2.68749 2.88131 2.88040 2.95086 2.06475 2.63463 2.64970 2.63341 2.64873 2.63612 2.05076 2.63702 2.04898 2.61959 2.04188 2.61681 2.04369 2.63832 2.04355 2.63863 2.04345 2.64386 2.04702 2.64640 2.04687 2.07104 2.05753 2.07109 2.05754 2.07090 2.07105 2.06887 2.06957 1.97897 2.00914 1.84233 1.97236 1.86171 1.77508 2.05079 2.18026 2.05152 2.08816 2.13771 2.05713 1.89975 1.88141 1.91567 1.87247 1.98573 1.90570 2.13147 2.08509 2.06662 2.12645 2.08642 2.07030 2.11462 2.10352 2.06489 2.11447 2.09564 2.07302 2.08417 2.08080 2.11819 2.08410 2.08127 2.11781 2.10348 2.11110 2.06859 2.09966 2.11469 2.06882 2.17885 2.02326 2.08106 2.17751 2.02118 2.08447 1.94454 1.84764 1.94460 1.90779 1.91009 1.90784 1.84755 1.94432 1.94458 1.90815 1.90780 1.91010 0.00034 3.13811 -1.07017 3.14081 1.06851 0.01078 -3.13885 3.13467 1.06220 -1.07633 -1.68828 1.41443 2.28582 -0.89465 0.34346 -2.83701 2.29957 -0.82055 -1.65680 1.50626 0.27927 -2.84086 -0.80874 1.32460 -2.86757 -3.12093 -0.98759 1.10343 1.17316 -2.97669 -0.88567 3.09693 -0.04088 -0.00871 3.13667 -3.10048 0.06038 0.00222 -3.12011 -3.12993 0.01784 -0.00883 3.13895 3.13341 0.00256 0.01293 -3.11792 0.00797 -3.14066 -3.13737 -0.00282 -0.00270 3.13970 3.13277 -0.00802 0.00492 -3.13290 3.12766 -0.01017 -0.00552 3.14156 3.12547 -0.01064 3.13708 -0.00057 0.00269 -3.13497 -3.13956 0.01035 0.00121 -3.13208 3.13945 -0.00574 -0.00581 3.13218 -3.14036 -0.00635 -0.00410 3.12991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.002301 0.000597 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.686757e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 927 597 89 89 2080.6174268360 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433384339 0.000000 2.938419 0.000000 2.926014 2.916007 0.000000 6.290941 6.969441 8.255841 0.000000 8.229700 6.426646 6.463892 9.448016 0.000000 2.758607 2.823842 2.755828 5.705818 5.700793 0.000000 3.082990 3.485615 4.155517 4.182727 6.453642 1.524742 0.000000 4.158392 3.236177 3.212905 6.436717 4.176564 1.524272 2.548211 0.000000 1.806709 1.806075 1.814753 6.571587 6.480899 1.561508 2.604624 2.573455 0.000000 3.863210 4.844478 5.044086 3.691843 7.064570 2.496390 1.394165 3.404113 3.719516 0.000000 5.002487 4.294023 3.366502 7.524044 3.691552 2.523148 3.691539 1.393534 3.436088 4.230732 0.000000 3.515162 3.381466 4.957866 3.625529 6.915667 2.595865 1.402185 3.372689 3.198287 2.391169 4.698563 0.000000 4.989995 3.344681 4.247720 6.382887 3.622140 2.565749 3.067320 1.401660 3.403208 4.044107 2.394236 3.354694 0.000000 4.818692 5.837841 6.374091 2.446117 7.997823 3.805714 2.440938 4.627297 4.924380 1.394997 5.504689 2.785071 5.007938 0.000000 6.329241 5.204194 4.458483 8.432264 2.445110 3.823099 4.861691 2.437406 4.670316 5.375882 1.395469 5.715406 2.785301 6.541768 0.000000 4.525723 4.670447 6.292184 2.341962 7.861490 3.858388 2.428812 4.593653 4.525149 2.764545 5.865970 1.386211 4.456502 2.411344 6.818935 0.000000 6.305784 4.431396 5.149177 7.415017 2.341291 3.837815 4.389934 2.426973 4.631598 5.218990 2.769695 4.651321 1.384747 6.117329 2.415048 5.630858 0.000000 5.103278 5.768207 6.914013 1.363547 8.366878 4.344111 2.822281 5.122252 5.256075 2.410010 6.217956 2.418466 5.183863 1.396118 7.190896 1.399093 6.301179 0.000000 6.891136 5.260053 5.244492 8.387767 1.363207 4.340313 5.148314 2.816436 5.163805 5.800644 2.410516 5.698103 2.415718 6.814709 1.396290 6.721370 1.400431 7.231282 0.000000 7.177208 8.153196 9.115881 1.422115 10.207230 6.554065 5.076452 7.284565 7.537814 4.235751 8.216916 4.811409 7.360334 2.842349 9.113005 3.651712 8.335429 2.394635 9.171955 0.000000 9.067683 7.464873 7.018980 10.549390 1.422193 6.561330 7.442107 5.071024 7.330325 7.930724 4.235350 8.070885 4.808874 8.922679 2.841451 9.044564 3.652072 9.444458 2.394914 11.205511 0.000000 2.890985 3.697560 2.724877 6.070305 6.102652 1.092614 2.100504 2.114781 2.079561 2.498897 2.551378 3.406728 3.401147 3.888890 3.939190 4.518156 4.528841 4.721649 4.752327 6.723273 6.770202 0.000000 4.122580 5.333261 4.921347 4.574403 7.043477 2.663948 2.147082 3.484999 3.939343 1.085219 3.965525 3.380172 4.391139 2.136371 5.130920 3.849665 5.460196 3.384658 5.785107 4.879081 7.737122 2.220863 0.000000 4.852897 4.714181 3.099265 7.849782 4.575134 2.709074 3.962118 2.146554 3.504797 4.304999 1.084275 5.152819 3.381771 5.642131 2.138307 6.308686 3.853906 6.526541 3.385728 8.433886 4.880624 2.295713 3.805763 0.000000 3.518646 2.633734 4.774218 4.465270 6.795783 2.842485 2.161621 3.449604 3.019503 3.381182 4.837440 1.080514 3.206581 3.865151 5.772414 2.123606 4.468740 3.384982 5.621782 5.745071 8.015013 3.823820 4.289331 5.388917 0.000000 4.841201 3.059663 4.662447 5.753711 4.468908 2.784338 2.852821 2.157183 3.459949 3.964599 3.381183 2.679488 1.081472 4.732973 3.866517 3.704522 2.128105 4.627586 3.387430 6.862593 5.748371 3.787175 4.559856 4.286083 2.364671 0.000000 5.608721 6.850077 7.123675 2.744949 8.613448 4.637872 3.407616 5.414066 5.804328 2.142022 6.117473 3.866153 5.874471 1.081403 7.116069 3.402865 6.899065 2.165694 7.472288 2.562221 9.440276 4.523584 2.439172 6.145426 4.946358 5.694946 0.000000 7.062441 6.111905 4.960953 9.319917 2.743087 4.665787 5.759944 3.405207 5.459610 6.143286 2.142690 6.710176 3.866374 7.322874 1.081348 7.801948 3.405799 8.082975 2.165576 9.908482 2.560167 4.586934 5.745057 2.443115 6.808044 4.947641 7.798390 0.000000 5.183405 5.046062 7.030825 2.527400 8.418581 4.746071 3.413950 5.396258 5.228889 3.847670 6.722229 2.154024 5.054265 3.385198 7.598827 1.083235 6.148858 2.139658 7.352850 3.947681 9.676913 5.495132 4.932711 7.240581 2.455957 4.152004 4.291707 8.619526 0.000000 7.063091 4.943045 6.060032 7.661301 2.526350 4.718570 5.076326 3.413525 5.434013 5.930132 3.852724 5.078043 2.154773 6.670932 3.388086 5.915499 1.083156 6.666438 2.140936 8.636162 3.946850 5.498891 6.290753 4.936873 4.792166 2.465929 7.473881 4.293369 6.268385 0.000000 6.891979 8.255156 8.967043 2.088420 10.652702 6.554501 5.136406 7.453304 7.461865 4.169734 8.328900 5.048262 7.720507 2.835974 9.332468 4.024479 8.781771 2.724327 9.544127 1.095945 11.589546 6.580736 4.679565 8.409855 6.021791 7.287793 2.360765 10.081202 4.445597 9.192346 0.000000 8.069187 8.970793 10.103773 2.013528 11.054679 7.548271 6.046851 8.256240 8.477158 5.291479 9.228460 5.626662 8.232288 3.905083 10.087441 4.354558 9.170654 3.265437 10.065766 1.088798 12.090504 7.770144 5.964721 9.486061 6.478134 7.660360 3.644377 10.902797 4.410464 9.383098 1.782053 0.000000 7.542626 8.385585 9.186411 2.088475 9.715387 6.538783 5.135560 7.092860 7.697961 4.170686 7.903113 5.048012 7.158784 2.834777 8.693952 4.025710 8.011950 2.723487 8.749265 1.095969 10.647879 6.653810 4.681757 8.132614 6.026514 6.774132 2.361635 9.432839 4.450488 8.316453 1.789362 1.782116 0.000000 10.058659 8.300482 8.020848 11.300735 2.013532 7.551354 8.370052 6.041072 8.302207 8.871623 5.291072 8.905622 5.623465 9.799632 3.904140 9.827622 4.353783 10.251747 3.265414 11.963702 1.088802 7.814078 8.723347 5.966214 8.807583 6.481814 10.315806 3.642345 10.394541 4.408203 12.410560 12.805327 11.378216 0.000000 8.885582 7.300244 6.575577 11.029561 2.088276 6.556488 7.619219 5.126067 7.140283 8.181380 4.166152 8.312508 5.043004 9.285861 2.833016 9.397420 4.023659 9.851994 2.721546 11.721746 1.095869 6.706696 7.934443 4.678191 8.197648 6.026325 9.834090 2.361576 10.056426 4.447296 12.031574 12.645918 11.222471 1.782224 0.000000 9.153067 7.861364 7.204389 10.358591 2.088514 6.563288 7.378163 5.135871 7.496469 7.677639 4.173110 8.129197 5.049115 8.633462 2.835964 9.037150 4.028414 9.275914 2.726948 10.887186 1.095949 6.632873 7.374725 4.686479 8.217830 6.027438 9.038439 2.356972 9.745646 4.448231 11.236938 11.789836 10.256201 1.782078 1.789294 0.000000 C16H15Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3941,3.0427,-.4026;.4242,2.2177,1.7533;1.4948,2.95,-.8584;-4.8849,-2.1153,.4836;4.5521,-2.5634,.5686;-.0111,.6611,-.5623;-1.3299,-.0357,-.2456;1.2135,-.1933,-.256;.1131,2.1213,-.0232;-1.9928,-.6677,-1.2967;2.2226,-.3181,-1.2089;-1.9034,-.1264,1.0307;1.362,-.8909,.9507;-3.1781,-1.378,-1.1059;3.3565,-1.0992,-.9823;-3.0847,-.8214,1.2384;2.4821,-1.6671,1.1961;-3.7319,-1.4569,.1732;3.4921,-1.775,.232;-5.5905,-2.7778,-.5583;5.6132,-2.7124,-.3665;-.0176,.8234,-1.6427;-1.5789,-.6135,-2.2984;2.1344,.2077,-2.153;-1.4408,.362,1.8762;.5902,-.8371,1.7063;-3.6526,-1.8509,-1.9549;4.1132,-1.1678,-1.7518;-3.5292,-.8827,2.2244;2.5971,-2.2063,2.1285;-5.9185,-2.0728,-1.3306;-6.4631,-3.2277,-.0875;-4.9806,-3.5641,-1.0175;6.3399,-3.3682,.1101;6.086,-1.7497,-.5914;5.2643,-3.1737,-1.2974; 0.2870412 0.1589783 0.1177074 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= 576 RedAO= T EigKep= 1.03D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.77D-07 NBFU= 572 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= 583 582 582 582 583 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06471557281 -2150.06471557274 0.000000000067 -2150.06471557 2 2.143528908365e+03 -9.233782780193e+03 2.859615067853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11135 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.61% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.30D-14 1.00D-09 XBig12= 2.94D+02 5.88D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.30D-14 1.00D-09 XBig12= 6.18D+01 1.07D+00. 108 vectors produced by pass 2 Test12= 4.30D-14 1.00D-09 XBig12= 6.10D-01 6.95D-02. 108 vectors produced by pass 3 Test12= 4.30D-14 1.00D-09 XBig12= 2.61D-03 4.50D-03. 108 vectors produced by pass 4 Test12= 4.30D-14 1.00D-09 XBig12= 9.79D-06 2.71D-04. 100 vectors produced by pass 5 Test12= 4.30D-14 1.00D-09 XBig12= 2.41D-08 1.42D-05. 52 vectors produced by pass 6 Test12= 4.30D-14 1.00D-09 XBig12= 3.33D-11 4.68D-07. 3 vectors produced by pass 7 Test12= 4.30D-14 1.00D-09 XBig12= 4.14D-14 2.16D-08. 1 vectors produced by pass 8 Test12= 4.30D-14 1.00D-09 XBig12= 4.25D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 696 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.200 0.005 212.792 -7.004 -5.747 204.068 404.276 0.407 303.621 -19.176 -19.670 377.816 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23563.100S Sun Sep 8 02:30:44 2024 -101.56593 -101.56296 -101.56289 -19.16213 -19.16199 -10.36175 -10.24231 -10.24225 -10.23254 -10.23225 -10.22292 -10.19117 -10.18884 -10.18539 -10.18474 -10.18206 -10.18182 -10.18172 -10.18043 -10.17718 -10.17581 -9.48095 -9.47787 -9.47771 -7.24605 -7.24302 -7.24290 -7.23534 -7.23516 -7.23223 -7.23211 -7.23210 -7.23186 -1.07737 -1.07722 -0.94314 -0.87446 -0.86345 -0.83611 -0.83302 -0.80772 -0.76844 -0.76213 -0.75570 -0.73849 -0.70652 -0.68752 -0.63078 -0.62154 -0.61444 -0.60160 -0.57773 -0.54698 -0.54427 -0.51267 -0.50475 -0.49782 -0.48677 -0.47951 -0.47922 -0.47311 -0.46440 -0.46068 -0.45100 -0.43711 -0.43509 -0.43340 -0.42303 -0.41880 -0.39360 -0.38875 -0.38676 -0.37799 -0.37114 -0.36454 -0.35107 -0.34630 -0.33975 -0.33778 -0.33570 -0.33069 -0.32352 -0.31672 -0.31227 -0.30380 -0.26570 -0.26282 -0.23896 -0.22468 -0.04847 -0.02598 -0.02254 -0.01434 -0.01192 -0.00863 -0.00171 0.00034 0.00496 0.01379 0.01606 0.02344 0.02938 0.03097 0.03161 0.04164 0.04257 0.04280 0.04413 0.05513 0.05968 0.06347 0.06432 0.07013 0.08064 0.08277 0.08685 0.08794 0.09233 0.09600 0.09963 0.10250 0.10646 0.10816 0.11276 0.11570 0.12059 0.12389 0.12829 0.13109 0.13298 0.13486 0.13717 0.13995 0.14142 0.14490 0.14690 0.15076 0.15519 0.15711 0.15926 0.16217 0.16269 0.16846 0.17033 0.17198 0.17769 0.17999 0.18524 0.18891 0.19060 0.19282 0.19811 0.19936 0.20211 0.20672 0.20975 0.21354 0.21570 0.21783 0.21976 0.22295 0.22810 0.22941 0.22988 0.23597 0.24089 0.24199 0.24539 0.24640 0.25120 0.25165 0.25541 0.25857 0.26593 0.26893 0.27205 0.27564 0.27820 0.27903 0.28322 0.28603 0.28822 0.29324 0.29549 0.30248 0.30413 0.30533 0.31124 0.31610 0.31986 0.32533 0.32892 0.33827 0.33870 0.34631 0.35105 0.35433 0.35634 0.36698 0.36800 0.37315 0.37717 0.37901 0.38617 0.39753 0.41095 0.42131 0.43011 0.43157 0.43621 0.44038 0.45639 0.46483 0.47289 0.48189 0.48945 0.49234 0.49546 0.50338 0.50807 0.50901 0.51341 0.52055 0.52576 0.52980 0.53311 0.54232 0.54711 0.54924 0.55294 0.56548 0.57075 0.57972 0.58400 0.58679 0.59431 0.59707 0.60623 0.61157 0.61856 0.62113 0.62554 0.63518 0.63873 0.64258 0.64670 0.65344 0.65946 0.66474 0.67000 0.67244 0.67953 0.68732 0.69045 0.70237 0.70560 0.71036 0.71757 0.71933 0.72936 0.73318 0.73545 0.73601 0.74216 0.74938 0.75655 0.75762 0.76017 0.76325 0.76687 0.79056 0.80171 0.80577 0.81915 0.83200 0.83940 0.84450 0.85773 0.85870 0.86460 0.87145 0.88404 0.88460 0.89251 0.89595 0.89858 0.90503 0.91526 0.91910 0.92708 0.94010 0.94127 0.94942 0.96660 0.97121 0.97974 0.97993 0.98807 0.99098 1.00336 1.00809 1.01025 1.01638 1.02103 1.02442 1.03418 1.03926 1.04286 1.05085 1.05636 1.06370 1.08542 1.08878 1.09009 1.09931 1.10361 1.11629 1.12221 1.13218 1.14716 1.15435 1.15856 1.19045 1.19936 1.21902 1.25650 1.25831 1.26384 1.27837 1.28469 1.28626 1.28970 1.29354 1.31307 1.31885 1.34841 1.36586 1.39221 1.39560 1.40132 1.41603 1.42725 1.42814 1.45673 1.47212 1.48304 1.49120 1.50322 1.51913 1.52543 1.53050 1.53286 1.55498 1.56357 1.57017 1.57648 1.57989 1.58824 1.59405 1.59754 1.60070 1.61029 1.61448 1.62386 1.63916 1.65532 1.66370 1.67191 1.68702 1.68764 1.69675 1.70131 1.71217 1.72522 1.73898 1.74117 1.75841 1.77629 1.77930 1.78649 1.79059 1.79446 1.81472 1.81646 1.83192 1.83698 1.86252 1.86898 1.87519 1.89123 1.90229 1.90500 1.92186 1.93233 1.94184 1.94874 1.96851 1.97627 1.99480 2.00206 2.00918 2.02386 2.02655 2.03536 2.05315 2.06348 2.07032 2.07421 2.08263 2.08555 2.09379 2.10586 2.10852 2.11515 2.15097 2.16359 2.18913 2.19391 2.21204 2.21926 2.27786 2.29105 2.30921 2.31000 2.32553 2.32804 2.33580 2.34562 2.35576 2.38208 2.39324 2.39790 2.40885 2.42423 2.42699 2.42958 2.43685 2.45463 2.46393 2.46996 2.47356 2.49829 2.50857 2.51056 2.53821 2.54595 2.55027 2.58145 2.59450 2.60678 2.62997 2.63729 2.65416 2.66673 2.68897 2.69468 2.69920 2.71435 2.72315 2.73060 2.73687 2.74967 2.77845 2.79108 2.79468 2.79893 2.80327 2.81078 2.81714 2.82621 2.83257 2.84113 2.85080 2.86536 2.86625 2.88969 2.92724 2.94372 2.94594 2.95599 2.95729 2.97292 2.99177 3.04382 3.04438 3.05715 3.06145 3.07645 3.08472 3.09952 3.10416 3.11408 3.12013 3.12710 3.19564 3.21263 3.23237 3.24173 3.24216 3.33990 3.34835 3.37223 3.39868 3.41012 3.44990 3.46705 3.51915 3.52967 3.59961 3.61551 3.63312 3.63557 3.72191 3.72829 3.76538 3.76600 3.82799 3.82928 3.85194 4.00470 4.00950 4.08473 4.08552 4.15182 4.15888 4.16389 4.17376 4.20326 4.21696 4.32109 4.36187 4.85331 4.85634 5.01931 5.01965 5.38959 5.39050 5.78089 5.78225 9.80819 9.82875 9.90165 23.46732 23.62399 23.63455 23.83988 23.90139 23.90216 23.95209 23.95945 23.96584 23.97261 24.06047 24.06785 24.10934 24.11734 24.18754 24.19209 25.93222 25.95924 26.03344 26.07923 26.13086 26.14698 26.60917 26.64686 26.89160 49.95549 49.95590 215.80864 215.83555 215.93317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.001875 -0.204093 -0.064369 -0.175557 -0.175806 0.494834 0.972636 0.941053 -0.195763 -0.239506 -0.228426 -0.550192 -0.184232 0.128669 -0.259658 -0.459782 -0.647602 -0.429891 -0.278749 -0.243167 -0.235359 0.148309 0.109781 0.118145 0.130056 0.126962 0.121414 0.121930 0.126921 0.126627 0.146330 0.159672 0.146309 0.159819 0.148466 0.146091 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O O C C C C C C C C C C C C C C C C -0.001875 -0.204093 -0.064369 -0.175557 -0.175806 0.643143 0.972636 0.941053 -0.195763 -0.129725 -0.110280 -0.420136 -0.057270 0.250082 -0.137728 -0.332861 -0.520974 -0.429891 -0.278749 0.209145 0.219016 0.00000 7.76195887e-02 -1.21228213e+00 -1.02408026e+00 3.02200080e+02 5.05039049e-03 2.12791641e+02 -7.00408314e+00 -5.74661119e+00 2.04067631e+02 -4.2880 -1.7579 -0.0026 0.0012 0.0016 1.1903 19.3812 29.6843 50.7949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3801 29.6786 50.7947 57.5472 65.0072 86.0530 93.7022 108.6999 161.7802 173.1088 189.9813 194.0729 200.0729 205.3635 256.8902 261.8683 278.9254 288.4105 302.0136 320.5558 356.8310 361.7280 400.9362 426.0822 428.2260 465.3454 471.9878 530.0281 530.9281 564.2754 591.0107 622.5327 648.2040 673.0798 703.8998 725.4120 736.6692 763.9130 802.8604 806.5014 817.1329 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1.3853 1.2750 1.2749 2.6063 1.4206 1.5027 1.2097 1.2261 2.0527 3.3462 3.8605 2.4338 2.3096 1.9357 1.7183 1.7933 1.5964 2.7496 2.4213 1.1774 1.1756 1.0438 1.0438 1.0600 1.0586 2.3543 2.3817 6.1705 6.4232 5.6940 5.7358 1.0348 1.0347 1.1063 1.1063 1.0838 1.0992 1.0992 1.0895 1.0894 1.0890 1.0898 1.0916 1.0919 1.0930 1.0920 0.0010 0.0026 0.0116 0.0080 0.0154 0.0158 0.0215 0.0459 0.0801 0.0739 0.1696 0.1114 0.2016 0.2661 0.0467 0.0495 0.3280 0.5651 0.3255 0.2641 0.3844 0.5953 0.9452 0.3223 0.3270 0.6107 0.6043 0.4651 0.5171 0.8188 0.7215 1.4272 1.7472 1.8597 1.5629 1.7011 1.5771 1.4140 1.4927 1.9022 0.5302 0.5687 0.8584 0.7960 1.4688 1.8730 0.7839 0.7636 0.7719 0.7890 2.5852 1.7798 1.7641 4.1242 4.2088 1.0733 1.0873 1.0306 1.0306 2.2118 1.2147 1.2895 1.0454 1.0686 1.8099 3.1548 3.7225 2.3829 2.3770 2.0409 1.8220 1.9761 1.8031 3.4283 3.0345 1.5141 1.5122 1.3773 1.3776 1.4155 1.4143 3.3032 3.3586 9.4808 9.8860 9.1461 9.2537 5.4798 5.4813 6.0913 6.0937 5.9775 6.3486 6.3486 6.3992 6.4424 6.5156 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8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Methoxychlor CONF12 gas Redundant internal coordinates found in file. 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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 597 A 576 A 576 927 597 89 89 2080.6174268360 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433384339 0.000000 2.938419 0.000000 2.926014 2.916007 0.000000 6.290941 6.969441 8.255841 0.000000 8.229700 6.426646 6.463892 9.448016 0.000000 2.758607 2.823842 2.755828 5.705818 5.700793 0.000000 3.082990 3.485615 4.155517 4.182727 6.453642 1.524742 0.000000 4.158392 3.236177 3.212905 6.436717 4.176564 1.524272 2.548211 0.000000 1.806709 1.806075 1.814753 6.571587 6.480899 1.561508 2.604624 2.573455 0.000000 3.863210 4.844478 5.044086 3.691843 7.064570 2.496390 1.394165 3.404113 3.719516 0.000000 5.002487 4.294023 3.366502 7.524044 3.691552 2.523148 3.691539 1.393534 3.436088 4.230732 0.000000 3.515162 3.381466 4.957866 3.625529 6.915667 2.595865 1.402185 3.372689 3.198287 2.391169 4.698563 0.000000 4.989995 3.344681 4.247720 6.382887 3.622140 2.565749 3.067320 1.401660 3.403208 4.044107 2.394236 3.354694 0.000000 4.818692 5.837841 6.374091 2.446117 7.997823 3.805714 2.440938 4.627297 4.924380 1.394997 5.504689 2.785071 5.007938 0.000000 6.329241 5.204194 4.458483 8.432264 2.445110 3.823099 4.861691 2.437406 4.670316 5.375882 1.395469 5.715406 2.785301 6.541768 0.000000 4.525723 4.670447 6.292184 2.341962 7.861490 3.858388 2.428812 4.593653 4.525149 2.764545 5.865970 1.386211 4.456502 2.411344 6.818935 0.000000 6.305784 4.431396 5.149177 7.415017 2.341291 3.837815 4.389934 2.426973 4.631598 5.218990 2.769695 4.651321 1.384747 6.117329 2.415048 5.630858 0.000000 5.103278 5.768207 6.914013 1.363547 8.366878 4.344111 2.822281 5.122252 5.256075 2.410010 6.217956 2.418466 5.183863 1.396118 7.190896 1.399093 6.301179 0.000000 6.891136 5.260053 5.244492 8.387767 1.363207 4.340313 5.148314 2.816436 5.163805 5.800644 2.410516 5.698103 2.415718 6.814709 1.396290 6.721370 1.400431 7.231282 0.000000 7.177208 8.153196 9.115881 1.422115 10.207230 6.554065 5.076452 7.284565 7.537814 4.235751 8.216916 4.811409 7.360334 2.842349 9.113005 3.651712 8.335429 2.394635 9.171955 0.000000 9.067683 7.464873 7.018980 10.549390 1.422193 6.561330 7.442107 5.071024 7.330325 7.930724 4.235350 8.070885 4.808874 8.922679 2.841451 9.044564 3.652072 9.444458 2.394914 11.205511 0.000000 2.890985 3.697560 2.724877 6.070305 6.102652 1.092614 2.100504 2.114781 2.079561 2.498897 2.551378 3.406728 3.401147 3.888890 3.939190 4.518156 4.528841 4.721649 4.752327 6.723273 6.770202 0.000000 4.122580 5.333261 4.921347 4.574403 7.043477 2.663948 2.147082 3.484999 3.939343 1.085219 3.965525 3.380172 4.391139 2.136371 5.130920 3.849665 5.460196 3.384658 5.785107 4.879081 7.737122 2.220863 0.000000 4.852897 4.714181 3.099265 7.849782 4.575134 2.709074 3.962118 2.146554 3.504797 4.304999 1.084275 5.152819 3.381771 5.642131 2.138307 6.308686 3.853906 6.526541 3.385728 8.433886 4.880624 2.295713 3.805763 0.000000 3.518646 2.633734 4.774218 4.465270 6.795783 2.842485 2.161621 3.449604 3.019503 3.381182 4.837440 1.080514 3.206581 3.865151 5.772414 2.123606 4.468740 3.384982 5.621782 5.745071 8.015013 3.823820 4.289331 5.388917 0.000000 4.841201 3.059663 4.662447 5.753711 4.468908 2.784338 2.852821 2.157183 3.459949 3.964599 3.381183 2.679488 1.081472 4.732973 3.866517 3.704522 2.128105 4.627586 3.387430 6.862593 5.748371 3.787175 4.559856 4.286083 2.364671 0.000000 5.608721 6.850077 7.123675 2.744949 8.613448 4.637872 3.407616 5.414066 5.804328 2.142022 6.117473 3.866153 5.874471 1.081403 7.116069 3.402865 6.899065 2.165694 7.472288 2.562221 9.440276 4.523584 2.439172 6.145426 4.946358 5.694946 0.000000 7.062441 6.111905 4.960953 9.319917 2.743087 4.665787 5.759944 3.405207 5.459610 6.143286 2.142690 6.710176 3.866374 7.322874 1.081348 7.801948 3.405799 8.082975 2.165576 9.908482 2.560167 4.586934 5.745057 2.443115 6.808044 4.947641 7.798390 0.000000 5.183405 5.046062 7.030825 2.527400 8.418581 4.746071 3.413950 5.396258 5.228889 3.847670 6.722229 2.154024 5.054265 3.385198 7.598827 1.083235 6.148858 2.139658 7.352850 3.947681 9.676913 5.495132 4.932711 7.240581 2.455957 4.152004 4.291707 8.619526 0.000000 7.063091 4.943045 6.060032 7.661301 2.526350 4.718570 5.076326 3.413525 5.434013 5.930132 3.852724 5.078043 2.154773 6.670932 3.388086 5.915499 1.083156 6.666438 2.140936 8.636162 3.946850 5.498891 6.290753 4.936873 4.792166 2.465929 7.473881 4.293369 6.268385 0.000000 6.891979 8.255156 8.967043 2.088420 10.652702 6.554501 5.136406 7.453304 7.461865 4.169734 8.328900 5.048262 7.720507 2.835974 9.332468 4.024479 8.781771 2.724327 9.544127 1.095945 11.589546 6.580736 4.679565 8.409855 6.021791 7.287793 2.360765 10.081202 4.445597 9.192346 0.000000 8.069187 8.970793 10.103773 2.013528 11.054679 7.548271 6.046851 8.256240 8.477158 5.291479 9.228460 5.626662 8.232288 3.905083 10.087441 4.354558 9.170654 3.265437 10.065766 1.088798 12.090504 7.770144 5.964721 9.486061 6.478134 7.660360 3.644377 10.902797 4.410464 9.383098 1.782053 0.000000 7.542626 8.385585 9.186411 2.088475 9.715387 6.538783 5.135560 7.092860 7.697961 4.170686 7.903113 5.048012 7.158784 2.834777 8.693952 4.025710 8.011950 2.723487 8.749265 1.095969 10.647879 6.653810 4.681757 8.132614 6.026514 6.774132 2.361635 9.432839 4.450488 8.316453 1.789362 1.782116 0.000000 10.058659 8.300482 8.020848 11.300735 2.013532 7.551354 8.370052 6.041072 8.302207 8.871623 5.291072 8.905622 5.623465 9.799632 3.904140 9.827622 4.353783 10.251747 3.265414 11.963702 1.088802 7.814078 8.723347 5.966214 8.807583 6.481814 10.315806 3.642345 10.394541 4.408203 12.410560 12.805327 11.378216 0.000000 8.885582 7.300244 6.575577 11.029561 2.088276 6.556488 7.619219 5.126067 7.140283 8.181380 4.166152 8.312508 5.043004 9.285861 2.833016 9.397420 4.023659 9.851994 2.721546 11.721746 1.095869 6.706696 7.934443 4.678191 8.197648 6.026325 9.834090 2.361576 10.056426 4.447296 12.031574 12.645918 11.222471 1.782224 0.000000 9.153067 7.861364 7.204389 10.358591 2.088514 6.563288 7.378163 5.135871 7.496469 7.677639 4.173110 8.129197 5.049115 8.633462 2.835964 9.037150 4.028414 9.275914 2.726948 10.887186 1.095949 6.632873 7.374725 4.686479 8.217830 6.027438 9.038439 2.356972 9.745646 4.448231 11.236938 11.789836 10.256201 1.782078 1.789294 0.000000 C16H15Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3941,3.0427,-.4026;.4242,2.2177,1.7533;1.4948,2.95,-.8584;-4.8849,-2.1153,.4836;4.5521,-2.5634,.5686;-.0111,.6611,-.5623;-1.3299,-.0357,-.2456;1.2135,-.1933,-.256;.1131,2.1213,-.0232;-1.9928,-.6677,-1.2967;2.2226,-.3181,-1.2089;-1.9034,-.1264,1.0307;1.362,-.8909,.9507;-3.1781,-1.378,-1.1059;3.3565,-1.0992,-.9823;-3.0847,-.8214,1.2384;2.4821,-1.6671,1.1961;-3.7319,-1.4569,.1732;3.4921,-1.775,.232;-5.5905,-2.7778,-.5583;5.6132,-2.7124,-.3665;-.0176,.8234,-1.6427;-1.5789,-.6135,-2.2984;2.1344,.2077,-2.153;-1.4408,.362,1.8762;.5902,-.8371,1.7063;-3.6526,-1.8509,-1.9549;4.1132,-1.1678,-1.7518;-3.5292,-.8827,2.2244;2.5971,-2.2063,2.1285;-5.9185,-2.0728,-1.3306;-6.4631,-3.2277,-.0875;-4.9806,-3.5641,-1.0175;6.3399,-3.3682,.1101;6.086,-1.7497,-.5914;5.2643,-3.1737,-1.2974; 0.2870412 0.1589783 0.1177074 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= 576 RedAO= T EigKep= 1.03D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.77D-07 NBFU= 572 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= 583 582 582 582 583 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06471557277 -2150.06471557295 -0.000000000186 -2150.06471557 2 2.143528908359e+03 -9.233782780356e+03 2.859615068022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 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. PT377.200S Sun Sep 8 02:32:18 2024 -101.56593 -101.56296 -101.56289 -19.16213 -19.16199 -10.36175 -10.24231 -10.24225 -10.23254 -10.23225 -10.22292 -10.19117 -10.18884 -10.18539 -10.18474 -10.18206 -10.18182 -10.18172 -10.18043 -10.17718 -10.17581 -9.48095 -9.47787 -9.47771 -7.24605 -7.24302 -7.24290 -7.23534 -7.23516 -7.23223 -7.23211 -7.23210 -7.23186 -1.07737 -1.07722 -0.94314 -0.87446 -0.86345 -0.83611 -0.83302 -0.80772 -0.76844 -0.76213 -0.75570 -0.73849 -0.70652 -0.68752 -0.63078 -0.62154 -0.61444 -0.60160 -0.57773 -0.54698 -0.54427 -0.51267 -0.50475 -0.49782 -0.48677 -0.47951 -0.47922 -0.47311 -0.46440 -0.46068 -0.45100 -0.43711 -0.43509 -0.43340 -0.42303 -0.41880 -0.39360 -0.38875 -0.38676 -0.37799 -0.37114 -0.36454 -0.35107 -0.34630 -0.33975 -0.33778 -0.33570 -0.33069 -0.32352 -0.31672 -0.31227 -0.30380 -0.26570 -0.26282 -0.23896 -0.22468 -0.04847 -0.02598 -0.02254 -0.01434 -0.01192 -0.00863 -0.00171 0.00034 0.00496 0.01379 0.01606 0.02344 0.02938 0.03097 0.03161 0.04164 0.04257 0.04280 0.04413 0.05513 0.05968 0.06347 0.06432 0.07013 0.08064 0.08277 0.08685 0.08794 0.09233 0.09600 0.09963 0.10250 0.10646 0.10816 0.11276 0.11570 0.12059 0.12389 0.12829 0.13109 0.13298 0.13486 0.13717 0.13995 0.14142 0.14490 0.14690 0.15076 0.15519 0.15711 0.15926 0.16217 0.16269 0.16846 0.17033 0.17198 0.17769 0.17999 0.18524 0.18891 0.19060 0.19282 0.19811 0.19936 0.20211 0.20672 0.20975 0.21354 0.21570 0.21783 0.21976 0.22295 0.22810 0.22941 0.22988 0.23597 0.24089 0.24199 0.24539 0.24640 0.25120 0.25165 0.25541 0.25857 0.26593 0.26893 0.27205 0.27564 0.27820 0.27903 0.28322 0.28603 0.28822 0.29324 0.29549 0.30248 0.30413 0.30533 0.31124 0.31610 0.31986 0.32533 0.32892 0.33827 0.33870 0.34631 0.35105 0.35433 0.35634 0.36698 0.36800 0.37315 0.37717 0.37901 0.38617 0.39753 0.41095 0.42131 0.43011 0.43157 0.43621 0.44038 0.45639 0.46483 0.47289 0.48189 0.48945 0.49234 0.49546 0.50338 0.50807 0.50901 0.51341 0.52055 0.52576 0.52980 0.53311 0.54232 0.54711 0.54924 0.55294 0.56548 0.57075 0.57972 0.58400 0.58679 0.59431 0.59707 0.60623 0.61157 0.61856 0.62113 0.62554 0.63518 0.63873 0.64258 0.64670 0.65344 0.65946 0.66474 0.67000 0.67244 0.67953 0.68732 0.69045 0.70237 0.70560 0.71036 0.71757 0.71933 0.72936 0.73318 0.73545 0.73601 0.74216 0.74938 0.75655 0.75762 0.76017 0.76325 0.76687 0.79056 0.80171 0.80577 0.81915 0.83200 0.83940 0.84450 0.85773 0.85870 0.86460 0.87145 0.88404 0.88460 0.89251 0.89595 0.89858 0.90503 0.91526 0.91910 0.92708 0.94010 0.94127 0.94942 0.96660 0.97121 0.97974 0.97993 0.98807 0.99098 1.00336 1.00809 1.01025 1.01638 1.02103 1.02442 1.03418 1.03926 1.04286 1.05085 1.05636 1.06370 1.08542 1.08878 1.09009 1.09931 1.10361 1.11629 1.12221 1.13218 1.14716 1.15435 1.15856 1.19045 1.19936 1.21902 1.25650 1.25831 1.26384 1.27837 1.28469 1.28626 1.28970 1.29354 1.31307 1.31885 1.34841 1.36586 1.39221 1.39560 1.40132 1.41603 1.42725 1.42814 1.45673 1.47212 1.48304 1.49120 1.50322 1.51913 1.52543 1.53050 1.53286 1.55498 1.56357 1.57017 1.57648 1.57989 1.58824 1.59405 1.59754 1.60070 1.61029 1.61448 1.62386 1.63916 1.65532 1.66370 1.67191 1.68702 1.68764 1.69675 1.70131 1.71217 1.72522 1.73898 1.74117 1.75841 1.77629 1.77930 1.78649 1.79059 1.79446 1.81472 1.81646 1.83192 1.83698 1.86252 1.86898 1.87519 1.89123 1.90229 1.90500 1.92186 1.93233 1.94184 1.94874 1.96851 1.97627 1.99480 2.00206 2.00918 2.02386 2.02655 2.03536 2.05315 2.06348 2.07032 2.07421 2.08263 2.08555 2.09379 2.10586 2.10852 2.11515 2.15097 2.16359 2.18913 2.19391 2.21204 2.21926 2.27786 2.29105 2.30921 2.31000 2.32553 2.32804 2.33580 2.34562 2.35576 2.38208 2.39324 2.39790 2.40885 2.42423 2.42699 2.42958 2.43685 2.45463 2.46393 2.46996 2.47356 2.49829 2.50857 2.51056 2.53821 2.54595 2.55027 2.58145 2.59450 2.60678 2.62997 2.63729 2.65416 2.66673 2.68897 2.69468 2.69920 2.71435 2.72315 2.73060 2.73687 2.74967 2.77845 2.79108 2.79468 2.79893 2.80327 2.81078 2.81714 2.82621 2.83257 2.84113 2.85080 2.86536 2.86625 2.88969 2.92724 2.94372 2.94594 2.95599 2.95729 2.97292 2.99177 3.04382 3.04438 3.05715 3.06145 3.07645 3.08472 3.09952 3.10416 3.11408 3.12013 3.12710 3.19564 3.21263 3.23237 3.24173 3.24216 3.33990 3.34835 3.37223 3.39868 3.41012 3.44990 3.46705 3.51915 3.52967 3.59961 3.61551 3.63312 3.63557 3.72191 3.72829 3.76538 3.76600 3.82799 3.82928 3.85194 4.00470 4.00950 4.08473 4.08552 4.15182 4.15888 4.16389 4.17376 4.20326 4.21696 4.32109 4.36187 4.85331 4.85634 5.01931 5.01965 5.38959 5.39050 5.78089 5.78225 9.80819 9.82875 9.90165 23.46732 23.62399 23.63455 23.83988 23.90139 23.90216 23.95209 23.95945 23.96584 23.97261 24.06047 24.06785 24.10934 24.11734 24.18754 24.19209 25.93222 25.95924 26.03344 26.07923 26.13086 26.14698 26.60917 26.64686 26.89160 49.95549 49.95590 215.80864 215.83555 215.93317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.001875 -0.204093 -0.064369 -0.175557 -0.175806 0.494834 0.972637 0.941053 -0.195763 -0.239506 -0.228426 -0.550192 -0.184232 0.128669 -0.259658 -0.459782 -0.647602 -0.429891 -0.278749 -0.243167 -0.235359 0.148309 0.109781 0.118145 0.130056 0.126962 0.121414 0.121930 0.126921 0.126627 0.146330 0.159672 0.146309 0.159819 0.148466 0.146091 -0.00000 0.1973 -3.0813 -2.6030 4.0384 -122.8043 -150.0494 -137.7114 1.9275 -0.8959 4.8491 14.0508 -13.1944 -0.8563 1.9275 -0.8959 4.8491 33.6716 -15.7654 8.0969 -12.1761 -83.3696 -68.4284 -2.9971 0.4720 -12.8687 -7.2835 -6453.3836 -3639.5433 -947.3454 8.9787 12.9995 40.1525 28.4361 -8.4789 -1.7473 -1585.8911 -1397.6873 -769.7240 149.3026 14.3776 11.2656 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Methoxychlor CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.0647156 RMSD=6.799e-10 Dipole=0.1365605,1.1988225,1.0337162 Quadrupole=10.0696972,-9.5249222,-0.544775,-2.993594,1.2172562,3.4239379 PG=C01 [X(C16H15Cl3O2)] 0 -1.6419214136 -2.8610843368 0.3849969312 0 0.2919455616 -2.1612944493 -1.7137544696 0 1.2318819297 -2.9814247658 0.9219620928 0 -4.7216331601 2.5416030778 -0.5648894642 0 4.72156123 2.300712905 -0.3830520288 0 -0.0944054256 -0.5874522406 0.5987850791 0 -1.3494325754 0.2050247617 0.2498951959 0 1.1972847143 0.1767384916 0.332413209 0 -0.0615938938 -2.0504416634 0.0539078275 0 -1.9941452619 0.8790064437 1.2861338024 0 2.1853787356 0.2233396695 1.3139612227 0 -1.878472576 0.3429849036 -1.0413087113 0 1.4303489224 0.8670043497 -0.8650273465 0 -3.1187735312 1.674734408 1.0669407457 0 3.3791371204 0.920682341 1.1242549891 0 -2.9996207661 1.1232634947 -1.2774699523 0 2.6105435103 1.5605442614 -1.0739933026 0 -3.6288290853 1.7995507719 -0.2266631486 0 3.5979612904 1.5901964841 -0.081353307 0 -5.4063794713 3.2491826131 0.4612024339 0 5.7637485969 2.3676807591 0.5823460959 0 -0.1433028937 -0.7536738579 1.6775741096 0 -1.6138680892 0.7903186561 2.2986673801 0 2.032405138 -0.2988664224 2.2518056544 0 -1.4288012021 -0.1740805184 -1.8767419669 0 0.6783925349 0.8730235512 -1.642270286 0 -3.5814268531 2.1772393691 1.9053155552 0 4.1166505289 0.9304837442 1.9150084581 0 -3.4103165994 1.2211541619 -2.2750394361 0 2.7908722362 2.0940011151 -1.9992678178 0 -5.8065652324 2.5665151262 1.2194315259 0 -6.2302378353 3.7635810074 -0.0308681672 0 -4.7541355644 3.9868834205 0.9423715175 0 6.5495132812 2.9709172352 0.1304944867 0 6.1587088223 1.3720733928 0.8140827866 0 5.4231606591 2.849114729 1.5061023196 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6419,-2.8611,.385;.2919,-2.1613,-1.7138;1.2319,-2.9814,.922;-4.7216,2.5416,-.5649;4.7216,2.3007,-.3831;-.0944,-.5875,.5988;-1.3494,.205,.2499;1.1973,.1767,.3324;-.0616,-2.0504,.0539;-1.9941,.879,1.2861;2.1854,.2233,1.314;-1.8785,.343,-1.0413;1.4303,.867,-.865;-3.1188,1.6747,1.0669;3.3791,.9207,1.1243;-2.9996,1.1233,-1.2775;2.6105,1.5605,-1.074;-3.6288,1.7996,-.2267;3.598,1.5902,-.0814;-5.4064,3.2492,.4612;5.7637,2.3677,.5823;-.1433,-.7537,1.6776;-1.6139,.7903,2.2987;2.0324,-.2989,2.2518;-1.4288,-.1741,-1.8767;.6784,.873,-1.6423;-3.5814,2.1772,1.9053;4.1167,.9305,1.915;-3.4103,1.2212,-2.275;2.7909,2.094,-1.9993;-5.8066,2.5665,1.2194;-6.2302,3.7636,-.0309;-4.7541,3.9869,.9424;6.5495,2.9709,.1305;6.1587,1.3721,.8141;5.4232,2.8491,1.5061; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Methoxychlor CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 927 597 89 89 2080.6174268360 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433384339 0.000000 2.938419 0.000000 2.926014 2.916007 0.000000 6.290941 6.969441 8.255841 0.000000 8.229700 6.426646 6.463892 9.448016 0.000000 2.758607 2.823842 2.755828 5.705818 5.700793 0.000000 3.082990 3.485615 4.155517 4.182727 6.453642 1.524742 0.000000 4.158392 3.236177 3.212905 6.436717 4.176564 1.524272 2.548211 0.000000 1.806709 1.806075 1.814753 6.571587 6.480899 1.561508 2.604624 2.573455 0.000000 3.863210 4.844478 5.044086 3.691843 7.064570 2.496390 1.394165 3.404113 3.719516 0.000000 5.002487 4.294023 3.366502 7.524044 3.691552 2.523148 3.691539 1.393534 3.436088 4.230732 0.000000 3.515162 3.381466 4.957866 3.625529 6.915667 2.595865 1.402185 3.372689 3.198287 2.391169 4.698563 0.000000 4.989995 3.344681 4.247720 6.382887 3.622140 2.565749 3.067320 1.401660 3.403208 4.044107 2.394236 3.354694 0.000000 4.818692 5.837841 6.374091 2.446117 7.997823 3.805714 2.440938 4.627297 4.924380 1.394997 5.504689 2.785071 5.007938 0.000000 6.329241 5.204194 4.458483 8.432264 2.445110 3.823099 4.861691 2.437406 4.670316 5.375882 1.395469 5.715406 2.785301 6.541768 0.000000 4.525723 4.670447 6.292184 2.341962 7.861490 3.858388 2.428812 4.593653 4.525149 2.764545 5.865970 1.386211 4.456502 2.411344 6.818935 0.000000 6.305784 4.431396 5.149177 7.415017 2.341291 3.837815 4.389934 2.426973 4.631598 5.218990 2.769695 4.651321 1.384747 6.117329 2.415048 5.630858 0.000000 5.103278 5.768207 6.914013 1.363547 8.366878 4.344111 2.822281 5.122252 5.256075 2.410010 6.217956 2.418466 5.183863 1.396118 7.190896 1.399093 6.301179 0.000000 6.891136 5.260053 5.244492 8.387767 1.363207 4.340313 5.148314 2.816436 5.163805 5.800644 2.410516 5.698103 2.415718 6.814709 1.396290 6.721370 1.400431 7.231282 0.000000 7.177208 8.153196 9.115881 1.422115 10.207230 6.554065 5.076452 7.284565 7.537814 4.235751 8.216916 4.811409 7.360334 2.842349 9.113005 3.651712 8.335429 2.394635 9.171955 0.000000 9.067683 7.464873 7.018980 10.549390 1.422193 6.561330 7.442107 5.071024 7.330325 7.930724 4.235350 8.070885 4.808874 8.922679 2.841451 9.044564 3.652072 9.444458 2.394914 11.205511 0.000000 2.890985 3.697560 2.724877 6.070305 6.102652 1.092614 2.100504 2.114781 2.079561 2.498897 2.551378 3.406728 3.401147 3.888890 3.939190 4.518156 4.528841 4.721649 4.752327 6.723273 6.770202 0.000000 4.122580 5.333261 4.921347 4.574403 7.043477 2.663948 2.147082 3.484999 3.939343 1.085219 3.965525 3.380172 4.391139 2.136371 5.130920 3.849665 5.460196 3.384658 5.785107 4.879081 7.737122 2.220863 0.000000 4.852897 4.714181 3.099265 7.849782 4.575134 2.709074 3.962118 2.146554 3.504797 4.304999 1.084275 5.152819 3.381771 5.642131 2.138307 6.308686 3.853906 6.526541 3.385728 8.433886 4.880624 2.295713 3.805763 0.000000 3.518646 2.633734 4.774218 4.465270 6.795783 2.842485 2.161621 3.449604 3.019503 3.381182 4.837440 1.080514 3.206581 3.865151 5.772414 2.123606 4.468740 3.384982 5.621782 5.745071 8.015013 3.823820 4.289331 5.388917 0.000000 4.841201 3.059663 4.662447 5.753711 4.468908 2.784338 2.852821 2.157183 3.459949 3.964599 3.381183 2.679488 1.081472 4.732973 3.866517 3.704522 2.128105 4.627586 3.387430 6.862593 5.748371 3.787175 4.559856 4.286083 2.364671 0.000000 5.608721 6.850077 7.123675 2.744949 8.613448 4.637872 3.407616 5.414066 5.804328 2.142022 6.117473 3.866153 5.874471 1.081403 7.116069 3.402865 6.899065 2.165694 7.472288 2.562221 9.440276 4.523584 2.439172 6.145426 4.946358 5.694946 0.000000 7.062441 6.111905 4.960953 9.319917 2.743087 4.665787 5.759944 3.405207 5.459610 6.143286 2.142690 6.710176 3.866374 7.322874 1.081348 7.801948 3.405799 8.082975 2.165576 9.908482 2.560167 4.586934 5.745057 2.443115 6.808044 4.947641 7.798390 0.000000 5.183405 5.046062 7.030825 2.527400 8.418581 4.746071 3.413950 5.396258 5.228889 3.847670 6.722229 2.154024 5.054265 3.385198 7.598827 1.083235 6.148858 2.139658 7.352850 3.947681 9.676913 5.495132 4.932711 7.240581 2.455957 4.152004 4.291707 8.619526 0.000000 7.063091 4.943045 6.060032 7.661301 2.526350 4.718570 5.076326 3.413525 5.434013 5.930132 3.852724 5.078043 2.154773 6.670932 3.388086 5.915499 1.083156 6.666438 2.140936 8.636162 3.946850 5.498891 6.290753 4.936873 4.792166 2.465929 7.473881 4.293369 6.268385 0.000000 6.891979 8.255156 8.967043 2.088420 10.652702 6.554501 5.136406 7.453304 7.461865 4.169734 8.328900 5.048262 7.720507 2.835974 9.332468 4.024479 8.781771 2.724327 9.544127 1.095945 11.589546 6.580736 4.679565 8.409855 6.021791 7.287793 2.360765 10.081202 4.445597 9.192346 0.000000 8.069187 8.970793 10.103773 2.013528 11.054679 7.548271 6.046851 8.256240 8.477158 5.291479 9.228460 5.626662 8.232288 3.905083 10.087441 4.354558 9.170654 3.265437 10.065766 1.088798 12.090504 7.770144 5.964721 9.486061 6.478134 7.660360 3.644377 10.902797 4.410464 9.383098 1.782053 0.000000 7.542626 8.385585 9.186411 2.088475 9.715387 6.538783 5.135560 7.092860 7.697961 4.170686 7.903113 5.048012 7.158784 2.834777 8.693952 4.025710 8.011950 2.723487 8.749265 1.095969 10.647879 6.653810 4.681757 8.132614 6.026514 6.774132 2.361635 9.432839 4.450488 8.316453 1.789362 1.782116 0.000000 10.058659 8.300482 8.020848 11.300735 2.013532 7.551354 8.370052 6.041072 8.302207 8.871623 5.291072 8.905622 5.623465 9.799632 3.904140 9.827622 4.353783 10.251747 3.265414 11.963702 1.088802 7.814078 8.723347 5.966214 8.807583 6.481814 10.315806 3.642345 10.394541 4.408203 12.410560 12.805327 11.378216 0.000000 8.885582 7.300244 6.575577 11.029561 2.088276 6.556488 7.619219 5.126067 7.140283 8.181380 4.166152 8.312508 5.043004 9.285861 2.833016 9.397420 4.023659 9.851994 2.721546 11.721746 1.095869 6.706696 7.934443 4.678191 8.197648 6.026325 9.834090 2.361576 10.056426 4.447296 12.031574 12.645918 11.222471 1.782224 0.000000 9.153067 7.861364 7.204389 10.358591 2.088514 6.563288 7.378163 5.135871 7.496469 7.677639 4.173110 8.129197 5.049115 8.633462 2.835964 9.037150 4.028414 9.275914 2.726948 10.887186 1.095949 6.632873 7.374725 4.686479 8.217830 6.027438 9.038439 2.356972 9.745646 4.448231 11.236938 11.789836 10.256201 1.782078 1.789294 0.000000 C16H15Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3941,3.0427,-.4026;.4242,2.2177,1.7533;1.4948,2.95,-.8584;-4.8849,-2.1153,.4836;4.5521,-2.5634,.5686;-.0111,.6611,-.5623;-1.3299,-.0357,-.2456;1.2135,-.1933,-.256;.1131,2.1213,-.0232;-1.9928,-.6677,-1.2967;2.2226,-.3181,-1.2089;-1.9034,-.1264,1.0307;1.362,-.8909,.9507;-3.1781,-1.378,-1.1059;3.3565,-1.0992,-.9823;-3.0847,-.8214,1.2384;2.4821,-1.6671,1.1961;-3.7319,-1.4569,.1732;3.4921,-1.775,.232;-5.5905,-2.7778,-.5583;5.6132,-2.7124,-.3665;-.0176,.8234,-1.6427;-1.5789,-.6135,-2.2984;2.1344,.2077,-2.153;-1.4408,.362,1.8762;.5902,-.8371,1.7063;-3.6526,-1.8509,-1.9549;4.1132,-1.1678,-1.7518;-3.5292,-.8827,2.2244;2.5971,-2.2063,2.1285;-5.9185,-2.0728,-1.3306;-6.4631,-3.2277,-.0875;-4.9806,-3.5641,-1.0175;6.3399,-3.3682,.1101;6.086,-1.7497,-.5914;5.2643,-3.1737,-1.2974; 0.2870412 0.1589783 0.1177074 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= 576 RedAO= T EigKep= 1.03D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.77D-07 NBFU= 572 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= 583 582 582 582 583 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06471557277 -2150.06471557 1 2.143528908365e+03 -9.233782780594e+03 2.859615068255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2025 295.03 0.0553 0.000 89 90 0.70265 -2149.91027796 2 Singlet-A 4.5943 269.87 0.0384 0.000 88 90 0.69458 3 Singlet-A 4.7459 261.25 0.0109 0.000 87 90 0.13871 89 91 0.63926 89 92 -0.10464 4 Singlet-A 4.8400 256.16 0.0572 0.000 86 90 -0.14004 87 90 -0.14845 88 91 0.17441 89 91 0.10541 89 92 0.57505 89 93 0.17309 5 Singlet-A 5.0876 243.70 0.0962 0.000 86 90 -0.16395 87 90 -0.19045 88 91 0.19036 89 92 -0.32232 89 93 0.46481 89 95 -0.19696 6 Singlet-A 5.1408 241.18 0.0179 0.000 87 90 0.21504 88 91 0.18567 88 93 0.13631 89 91 -0.13909 89 94 0.56488 89 95 0.15459 7 Singlet-A 5.1716 239.74 0.0012 0.000 86 90 -0.11031 88 91 0.54545 89 91 -0.10793 89 93 -0.34467 89 94 -0.19458 8 Singlet-A 5.2130 237.83 0.0048 0.000 87 90 0.45373 88 92 0.34362 89 93 0.25889 89 94 -0.27111 9 Singlet-A 5.2853 234.58 0.0774 0.000 87 90 -0.14874 88 91 0.12508 88 92 0.16047 89 93 0.10182 89 94 -0.15664 89 95 0.59988 10 Singlet-A 5.3167 233.20 0.0043 0.000 86 90 0.48909 87 90 -0.23896 88 91 0.14775 88 92 0.32201 89 95 -0.16502 PT11042.700S Sun Sep 8 03:17:21 2024 -101.56593 -101.56296 -101.56289 -19.16213 -19.16199 -10.36175 -10.24231 -10.24225 -10.23254 -10.23225 -10.22292 -10.19117 -10.18884 -10.18539 -10.18474 -10.18206 -10.18182 -10.18172 -10.18043 -10.17718 -10.17581 -9.48095 -9.47787 -9.47771 -7.24605 -7.24302 -7.24290 -7.23534 -7.23516 -7.23223 -7.23211 -7.23210 -7.23186 -1.07737 -1.07722 -0.94314 -0.87446 -0.86345 -0.83611 -0.83302 -0.80772 -0.76844 -0.76213 -0.75570 -0.73849 -0.70652 -0.68752 -0.63078 -0.62154 -0.61444 -0.60160 -0.57773 -0.54698 -0.54427 -0.51267 -0.50475 -0.49782 -0.48677 -0.47951 -0.47922 -0.47311 -0.46440 -0.46068 -0.45100 -0.43711 -0.43509 -0.43340 -0.42303 -0.41880 -0.39360 -0.38875 -0.38676 -0.37799 -0.37114 -0.36454 -0.35107 -0.34630 -0.33975 -0.33778 -0.33570 -0.33069 -0.32352 -0.31672 -0.31227 -0.30380 -0.26570 -0.26282 -0.23896 -0.22468 -0.04847 -0.02598 -0.02254 -0.01434 -0.01192 -0.00863 -0.00171 0.00034 0.00496 0.01379 0.01606 0.02344 0.02938 0.03097 0.03161 0.04164 0.04257 0.04280 0.04413 0.05513 0.05968 0.06347 0.06432 0.07013 0.08064 0.08277 0.08685 0.08794 0.09233 0.09600 0.09963 0.10250 0.10646 0.10816 0.11276 0.11570 0.12059 0.12389 0.12829 0.13109 0.13298 0.13486 0.13717 0.13995 0.14142 0.14490 0.14690 0.15076 0.15519 0.15711 0.15926 0.16217 0.16269 0.16846 0.17033 0.17198 0.17769 0.17999 0.18524 0.18891 0.19060 0.19282 0.19811 0.19936 0.20211 0.20672 0.20975 0.21354 0.21570 0.21783 0.21976 0.22295 0.22810 0.22941 0.22988 0.23597 0.24089 0.24199 0.24539 0.24640 0.25120 0.25165 0.25541 0.25857 0.26593 0.26893 0.27205 0.27564 0.27820 0.27903 0.28322 0.28603 0.28822 0.29324 0.29549 0.30248 0.30413 0.30533 0.31124 0.31610 0.31986 0.32533 0.32892 0.33827 0.33870 0.34631 0.35105 0.35433 0.35634 0.36698 0.36800 0.37315 0.37717 0.37901 0.38617 0.39753 0.41095 0.42131 0.43011 0.43157 0.43621 0.44038 0.45639 0.46483 0.47289 0.48189 0.48945 0.49234 0.49546 0.50338 0.50807 0.50901 0.51341 0.52055 0.52576 0.52980 0.53311 0.54232 0.54711 0.54924 0.55294 0.56548 0.57075 0.57972 0.58400 0.58679 0.59431 0.59707 0.60623 0.61157 0.61856 0.62113 0.62554 0.63518 0.63873 0.64258 0.64670 0.65344 0.65946 0.66474 0.67000 0.67244 0.67953 0.68732 0.69045 0.70237 0.70560 0.71036 0.71757 0.71933 0.72936 0.73318 0.73545 0.73601 0.74216 0.74938 0.75655 0.75762 0.76017 0.76325 0.76687 0.79056 0.80171 0.80577 0.81915 0.83200 0.83940 0.84450 0.85773 0.85870 0.86460 0.87145 0.88404 0.88460 0.89251 0.89595 0.89858 0.90503 0.91526 0.91910 0.92708 0.94010 0.94127 0.94942 0.96660 0.97121 0.97974 0.97993 0.98807 0.99098 1.00336 1.00809 1.01025 1.01638 1.02103 1.02442 1.03418 1.03926 1.04286 1.05085 1.05636 1.06370 1.08542 1.08878 1.09009 1.09931 1.10361 1.11629 1.12221 1.13218 1.14716 1.15435 1.15856 1.19045 1.19936 1.21902 1.25650 1.25831 1.26384 1.27837 1.28469 1.28626 1.28970 1.29354 1.31307 1.31885 1.34841 1.36586 1.39221 1.39560 1.40132 1.41603 1.42725 1.42814 1.45673 1.47212 1.48304 1.49120 1.50322 1.51913 1.52543 1.53050 1.53286 1.55498 1.56357 1.57017 1.57648 1.57989 1.58824 1.59405 1.59754 1.60070 1.61029 1.61448 1.62386 1.63916 1.65532 1.66370 1.67191 1.68702 1.68764 1.69675 1.70131 1.71217 1.72522 1.73898 1.74117 1.75841 1.77629 1.77930 1.78649 1.79059 1.79446 1.81472 1.81646 1.83192 1.83698 1.86252 1.86898 1.87519 1.89123 1.90229 1.90500 1.92186 1.93233 1.94184 1.94874 1.96851 1.97627 1.99480 2.00206 2.00918 2.02386 2.02655 2.03536 2.05315 2.06348 2.07032 2.07421 2.08263 2.08555 2.09379 2.10586 2.10852 2.11515 2.15097 2.16359 2.18913 2.19391 2.21204 2.21926 2.27786 2.29105 2.30921 2.31000 2.32553 2.32804 2.33580 2.34562 2.35576 2.38208 2.39324 2.39790 2.40885 2.42423 2.42699 2.42958 2.43685 2.45463 2.46393 2.46996 2.47356 2.49829 2.50857 2.51056 2.53821 2.54595 2.55027 2.58145 2.59450 2.60678 2.62997 2.63729 2.65416 2.66673 2.68897 2.69468 2.69920 2.71435 2.72315 2.73060 2.73687 2.74967 2.77845 2.79108 2.79468 2.79893 2.80327 2.81078 2.81714 2.82621 2.83257 2.84113 2.85080 2.86536 2.86625 2.88969 2.92724 2.94372 2.94594 2.95599 2.95729 2.97292 2.99177 3.04382 3.04438 3.05715 3.06145 3.07645 3.08472 3.09952 3.10416 3.11408 3.12013 3.12710 3.19564 3.21263 3.23237 3.24173 3.24216 3.33990 3.34835 3.37223 3.39868 3.41012 3.44990 3.46705 3.51915 3.52967 3.59961 3.61551 3.63312 3.63557 3.72191 3.72829 3.76538 3.76600 3.82799 3.82928 3.85194 4.00470 4.00950 4.08473 4.08552 4.15182 4.15888 4.16389 4.17376 4.20326 4.21696 4.32109 4.36187 4.85331 4.85634 5.01931 5.01965 5.38959 5.39050 5.78089 5.78225 9.80819 9.82875 9.90165 23.46732 23.62399 23.63455 23.83988 23.90139 23.90216 23.95209 23.95945 23.96584 23.97261 24.06047 24.06785 24.10934 24.11734 24.18754 24.19209 25.93222 25.95924 26.03344 26.07923 26.13086 26.14698 26.60917 26.64686 26.89160 49.95549 49.95590 215.80864 215.83555 215.93317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.001875 -0.204093 -0.064369 -0.175557 -0.175806 0.494834 0.972637 0.941053 -0.195763 -0.239506 -0.228426 -0.550192 -0.184232 0.128669 -0.259658 -0.459782 -0.647602 -0.429891 -0.278749 -0.243167 -0.235359 0.148309 0.109781 0.118145 0.130056 0.126962 0.121414 0.121930 0.126921 0.126627 0.146330 0.159672 0.146309 0.159819 0.148466 0.146091 -0.00000 0.1973 -3.0813 -2.6030 4.0384 -122.8043 -150.0494 -137.7114 1.9275 -0.8959 4.8491 14.0508 -13.1944 -0.8563 1.9275 -0.8959 4.8491 33.6716 -15.7654 8.0969 -12.1761 -83.3696 -68.4284 -2.9971 0.4720 -12.8687 -7.2835 -6453.3836 -3639.5433 -947.3454 8.9787 12.9995 40.1525 28.4361 -8.4789 -1.7473 -1585.8911 -1397.6873 -769.7240 149.3026 14.3776 11.2656 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Methoxychlor CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.0647156 RMSD=6.819e-09 PG=C01 [X(C16H15Cl3O2)] 0 -1.6419214136 -2.8610843368 0.3849969312 0 0.2919455616 -2.1612944493 -1.7137544696 0 1.2318819297 -2.9814247658 0.9219620928 0 -4.7216331601 2.5416030778 -0.5648894642 0 4.72156123 2.300712905 -0.3830520288 0 -0.0944054256 -0.5874522406 0.5987850791 0 -1.3494325754 0.2050247617 0.2498951959 0 1.1972847143 0.1767384916 0.332413209 0 -0.0615938938 -2.0504416634 0.0539078275 0 -1.9941452619 0.8790064437 1.2861338024 0 2.1853787356 0.2233396695 1.3139612227 0 -1.878472576 0.3429849036 -1.0413087113 0 1.4303489224 0.8670043497 -0.8650273465 0 -3.1187735312 1.674734408 1.0669407457 0 3.3791371204 0.920682341 1.1242549891 0 -2.9996207661 1.1232634947 -1.2774699523 0 2.6105435103 1.5605442614 -1.0739933026 0 -3.6288290853 1.7995507719 -0.2266631486 0 3.5979612904 1.5901964841 -0.081353307 0 -5.4063794713 3.2491826131 0.4612024339 0 5.7637485969 2.3676807591 0.5823460959 0 -0.1433028937 -0.7536738579 1.6775741096 0 -1.6138680892 0.7903186561 2.2986673801 0 2.032405138 -0.2988664224 2.2518056544 0 -1.4288012021 -0.1740805184 -1.8767419669 0 0.6783925349 0.8730235512 -1.642270286 0 -3.5814268531 2.1772393691 1.9053155552 0 4.1166505289 0.9304837442 1.9150084581 0 -3.4103165994 1.2211541619 -2.2750394361 0 2.7908722362 2.0940011151 -1.9992678178 0 -5.8065652324 2.5665151262 1.2194315259 0 -6.2302378353 3.7635810074 -0.0308681672 0 -4.7541355644 3.9868834205 0.9423715175 0 6.5495132812 2.9709172352 0.1304944867 0 6.1587088223 1.3720733928 0.8140827866 0 5.4231606591 2.849114729 1.5061023196 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6419,-2.8611,.385;.2919,-2.1613,-1.7138;1.2319,-2.9814,.922;-4.7216,2.5416,-.5649;4.7216,2.3007,-.3831;-.0944,-.5875,.5988;-1.3494,.205,.2499;1.1973,.1767,.3324;-.0616,-2.0504,.0539;-1.9941,.879,1.2861;2.1854,.2233,1.314;-1.8785,.343,-1.0413;1.4303,.867,-.865;-3.1188,1.6747,1.0669;3.3791,.9207,1.1243;-2.9996,1.1233,-1.2775;2.6105,1.5605,-1.074;-3.6288,1.7996,-.2267;3.598,1.5902,-.0814;-5.4064,3.2492,.4612;5.7637,2.3677,.5823;-.1433,-.7537,1.6776;-1.6139,.7903,2.2987;2.0324,-.2989,2.2518;-1.4288,-.1741,-1.8767;.6784,.873,-1.6423;-3.5814,2.1772,1.9053;4.1167,.9305,1.915;-3.4103,1.2212,-2.275;2.7909,2.094,-1.9993;-5.8066,2.5665,1.2194;-6.2302,3.7636,-.0309;-4.7541,3.9869,.9424;6.5495,2.9709,.1305;6.1587,1.3721,.8141;5.4232,2.8491,1.5061; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Methoxychlor CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1104 A 978 A 978 1434 1104 89 89 2080.6174268360 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433384339 0.000000 2.938419 0.000000 2.926014 2.916007 0.000000 6.290941 6.969441 8.255841 0.000000 8.229700 6.426646 6.463892 9.448016 0.000000 2.758607 2.823842 2.755828 5.705818 5.700793 0.000000 3.082990 3.485615 4.155517 4.182727 6.453642 1.524742 0.000000 4.158392 3.236177 3.212905 6.436717 4.176564 1.524272 2.548211 0.000000 1.806709 1.806075 1.814753 6.571587 6.480899 1.561508 2.604624 2.573455 0.000000 3.863210 4.844478 5.044086 3.691843 7.064570 2.496390 1.394165 3.404113 3.719516 0.000000 5.002487 4.294023 3.366502 7.524044 3.691552 2.523148 3.691539 1.393534 3.436088 4.230732 0.000000 3.515162 3.381466 4.957866 3.625529 6.915667 2.595865 1.402185 3.372689 3.198287 2.391169 4.698563 0.000000 4.989995 3.344681 4.247720 6.382887 3.622140 2.565749 3.067320 1.401660 3.403208 4.044107 2.394236 3.354694 0.000000 4.818692 5.837841 6.374091 2.446117 7.997823 3.805714 2.440938 4.627297 4.924380 1.394997 5.504689 2.785071 5.007938 0.000000 6.329241 5.204194 4.458483 8.432264 2.445110 3.823099 4.861691 2.437406 4.670316 5.375882 1.395469 5.715406 2.785301 6.541768 0.000000 4.525723 4.670447 6.292184 2.341962 7.861490 3.858388 2.428812 4.593653 4.525149 2.764545 5.865970 1.386211 4.456502 2.411344 6.818935 0.000000 6.305784 4.431396 5.149177 7.415017 2.341291 3.837815 4.389934 2.426973 4.631598 5.218990 2.769695 4.651321 1.384747 6.117329 2.415048 5.630858 0.000000 5.103278 5.768207 6.914013 1.363547 8.366878 4.344111 2.822281 5.122252 5.256075 2.410010 6.217956 2.418466 5.183863 1.396118 7.190896 1.399093 6.301179 0.000000 6.891136 5.260053 5.244492 8.387767 1.363207 4.340313 5.148314 2.816436 5.163805 5.800644 2.410516 5.698103 2.415718 6.814709 1.396290 6.721370 1.400431 7.231282 0.000000 7.177208 8.153196 9.115881 1.422115 10.207230 6.554065 5.076452 7.284565 7.537814 4.235751 8.216916 4.811409 7.360334 2.842349 9.113005 3.651712 8.335429 2.394635 9.171955 0.000000 9.067683 7.464873 7.018980 10.549390 1.422193 6.561330 7.442107 5.071024 7.330325 7.930724 4.235350 8.070885 4.808874 8.922679 2.841451 9.044564 3.652072 9.444458 2.394914 11.205511 0.000000 2.890985 3.697560 2.724877 6.070305 6.102652 1.092614 2.100504 2.114781 2.079561 2.498897 2.551378 3.406728 3.401147 3.888890 3.939190 4.518156 4.528841 4.721649 4.752327 6.723273 6.770202 0.000000 4.122580 5.333261 4.921347 4.574403 7.043477 2.663948 2.147082 3.484999 3.939343 1.085219 3.965525 3.380172 4.391139 2.136371 5.130920 3.849665 5.460196 3.384658 5.785107 4.879081 7.737122 2.220863 0.000000 4.852897 4.714181 3.099265 7.849782 4.575134 2.709074 3.962118 2.146554 3.504797 4.304999 1.084275 5.152819 3.381771 5.642131 2.138307 6.308686 3.853906 6.526541 3.385728 8.433886 4.880624 2.295713 3.805763 0.000000 3.518646 2.633734 4.774218 4.465270 6.795783 2.842485 2.161621 3.449604 3.019503 3.381182 4.837440 1.080514 3.206581 3.865151 5.772414 2.123606 4.468740 3.384982 5.621782 5.745071 8.015013 3.823820 4.289331 5.388917 0.000000 4.841201 3.059663 4.662447 5.753711 4.468908 2.784338 2.852821 2.157183 3.459949 3.964599 3.381183 2.679488 1.081472 4.732973 3.866517 3.704522 2.128105 4.627586 3.387430 6.862593 5.748371 3.787175 4.559856 4.286083 2.364671 0.000000 5.608721 6.850077 7.123675 2.744949 8.613448 4.637872 3.407616 5.414066 5.804328 2.142022 6.117473 3.866153 5.874471 1.081403 7.116069 3.402865 6.899065 2.165694 7.472288 2.562221 9.440276 4.523584 2.439172 6.145426 4.946358 5.694946 0.000000 7.062441 6.111905 4.960953 9.319917 2.743087 4.665787 5.759944 3.405207 5.459610 6.143286 2.142690 6.710176 3.866374 7.322874 1.081348 7.801948 3.405799 8.082975 2.165576 9.908482 2.560167 4.586934 5.745057 2.443115 6.808044 4.947641 7.798390 0.000000 5.183405 5.046062 7.030825 2.527400 8.418581 4.746071 3.413950 5.396258 5.228889 3.847670 6.722229 2.154024 5.054265 3.385198 7.598827 1.083235 6.148858 2.139658 7.352850 3.947681 9.676913 5.495132 4.932711 7.240581 2.455957 4.152004 4.291707 8.619526 0.000000 7.063091 4.943045 6.060032 7.661301 2.526350 4.718570 5.076326 3.413525 5.434013 5.930132 3.852724 5.078043 2.154773 6.670932 3.388086 5.915499 1.083156 6.666438 2.140936 8.636162 3.946850 5.498891 6.290753 4.936873 4.792166 2.465929 7.473881 4.293369 6.268385 0.000000 6.891979 8.255156 8.967043 2.088420 10.652702 6.554501 5.136406 7.453304 7.461865 4.169734 8.328900 5.048262 7.720507 2.835974 9.332468 4.024479 8.781771 2.724327 9.544127 1.095945 11.589546 6.580736 4.679565 8.409855 6.021791 7.287793 2.360765 10.081202 4.445597 9.192346 0.000000 8.069187 8.970793 10.103773 2.013528 11.054679 7.548271 6.046851 8.256240 8.477158 5.291479 9.228460 5.626662 8.232288 3.905083 10.087441 4.354558 9.170654 3.265437 10.065766 1.088798 12.090504 7.770144 5.964721 9.486061 6.478134 7.660360 3.644377 10.902797 4.410464 9.383098 1.782053 0.000000 7.542626 8.385585 9.186411 2.088475 9.715387 6.538783 5.135560 7.092860 7.697961 4.170686 7.903113 5.048012 7.158784 2.834777 8.693952 4.025710 8.011950 2.723487 8.749265 1.095969 10.647879 6.653810 4.681757 8.132614 6.026514 6.774132 2.361635 9.432839 4.450488 8.316453 1.789362 1.782116 0.000000 10.058659 8.300482 8.020848 11.300735 2.013532 7.551354 8.370052 6.041072 8.302207 8.871623 5.291072 8.905622 5.623465 9.799632 3.904140 9.827622 4.353783 10.251747 3.265414 11.963702 1.088802 7.814078 8.723347 5.966214 8.807583 6.481814 10.315806 3.642345 10.394541 4.408203 12.410560 12.805327 11.378216 0.000000 8.885582 7.300244 6.575577 11.029561 2.088276 6.556488 7.619219 5.126067 7.140283 8.181380 4.166152 8.312508 5.043004 9.285861 2.833016 9.397420 4.023659 9.851994 2.721546 11.721746 1.095869 6.706696 7.934443 4.678191 8.197648 6.026325 9.834090 2.361576 10.056426 4.447296 12.031574 12.645918 11.222471 1.782224 0.000000 9.153067 7.861364 7.204389 10.358591 2.088514 6.563288 7.378163 5.135871 7.496469 7.677639 4.173110 8.129197 5.049115 8.633462 2.835964 9.037150 4.028414 9.275914 2.726948 10.887186 1.095949 6.632873 7.374725 4.686479 8.217830 6.027438 9.038439 2.356972 9.745646 4.448231 11.236938 11.789836 10.256201 1.782078 1.789294 0.000000 C16H15Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3941,3.0427,-.4026;.4242,2.2177,1.7533;1.4948,2.95,-.8584;-4.8849,-2.1153,.4836;4.5521,-2.5634,.5686;-.0111,.6611,-.5623;-1.3299,-.0357,-.2456;1.2135,-.1933,-.256;.1131,2.1213,-.0232;-1.9928,-.6677,-1.2967;2.2226,-.3181,-1.2089;-1.9034,-.1264,1.0307;1.362,-.8909,.9507;-3.1781,-1.378,-1.1059;3.3565,-1.0992,-.9823;-3.0847,-.8214,1.2384;2.4821,-1.6671,1.1961;-3.7319,-1.4569,.1732;3.4921,-1.775,.232;-5.5905,-2.7778,-.5583;5.6132,-2.7124,-.3665;-.0176,.8234,-1.6427;-1.5789,-.6135,-2.2984;2.1344,.2077,-2.153;-1.4408,.362,1.8762;.5902,-.8371,1.7063;-3.6526,-1.8509,-1.9549;4.1132,-1.1678,-1.7518;-3.5292,-.8827,2.2244;2.5971,-2.2063,2.1285;-5.9185,-2.0728,-1.3306;-6.4631,-3.2277,-.0875;-4.9806,-3.5641,-1.0175;6.3399,-3.3682,.1101;6.086,-1.7497,-.5914;5.2643,-3.1737,-1.2974; 0.2870412 0.1589783 0.1177074 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= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 971 1.00D-06 EigRej= 9.26D-07 NBFU= 971 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= 1071 1071 1071 1071 1071 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06893436382 -2150.13324651680 -0.064312152979 -2150.13192551608 0.001321000723 -2150.13394434667 -0.002018830590 -2150.13396745767 -0.000023110998 -2150.13397998687 -0.000012529206 -2150.13398253039 -0.000002543513 -2150.13398261043 -0.000000080039 -2150.13398261636 -0.000000005935 -2150.13398261716 -0.000000000802 -2150.13398261715 0.000000000016 -2150.13398261711 0.000000000042 -2150.13398261736 -0.000000000251 -2150.13398262 13 2.143252538589e+03 -9.233979738916e+03 2.860019129308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322164339 LenY= 11320944419 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. PT11347.400S Sun Sep 8 04:03:38 2024 -101.56351 -101.56082 -101.56064 -19.16215 -19.16204 -10.35883 -10.24009 -10.24007 -10.22986 -10.22959 -10.21979 -10.18905 -10.18680 -10.18338 -10.18279 -10.18010 -10.17991 -10.17979 -10.17842 -10.17534 -10.17407 -9.47875 -9.47590 -9.47567 -7.24304 -7.24024 -7.24005 -7.23352 -7.23339 -7.23066 -7.23055 -7.23048 -7.23026 -1.07438 -1.07425 -0.93839 -0.87192 -0.86108 -0.83315 -0.83019 -0.80503 -0.76613 -0.76001 -0.75343 -0.73592 -0.70435 -0.68523 -0.62866 -0.61948 -0.61233 -0.59962 -0.57551 -0.54491 -0.54215 -0.51039 -0.50230 -0.49539 -0.48471 -0.47860 -0.47833 -0.47067 -0.46231 -0.45863 -0.44882 -0.43521 -0.43312 -0.43142 -0.42114 -0.41669 -0.39227 -0.38792 -0.38510 -0.37652 -0.36980 -0.36330 -0.35046 -0.34528 -0.33886 -0.33687 -0.33499 -0.33015 -0.32214 -0.31578 -0.31162 -0.30325 -0.26514 -0.26234 -0.23842 -0.22411 -0.04954 -0.02622 -0.02273 -0.01475 -0.01253 -0.00881 -0.00255 -0.00023 0.00441 0.01315 0.01480 0.02245 0.02869 0.03023 0.03090 0.04002 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0.45152 0.45310 0.45735 0.46346 0.46948 0.47362 0.47632 0.47987 0.48371 0.48844 0.49524 0.49675 0.50031 0.50288 0.50507 0.51150 0.51914 0.52455 0.52955 0.53541 0.53750 0.54219 0.54433 0.55314 0.55422 0.55724 0.55923 0.56062 0.56658 0.57057 0.57463 0.57514 0.57718 0.58160 0.58648 0.58860 0.58988 0.59455 0.59680 0.60262 0.60702 0.60897 0.61071 0.61797 0.62173 0.62930 0.63495 0.63618 0.63935 0.64017 0.65022 0.65760 0.65932 0.66354 0.66526 0.66907 0.67272 0.67471 0.67698 0.68153 0.68517 0.69614 0.70411 0.70925 0.71234 0.71875 0.72260 0.72699 0.72937 0.74087 0.74168 0.75098 0.75496 0.75706 0.76096 0.76828 0.77593 0.78080 0.78509 0.79139 0.79581 0.80134 0.80428 0.80924 0.81455 0.82086 0.82367 0.82677 0.83624 0.83827 0.83976 0.84310 0.84580 0.85280 0.85789 0.86461 0.87288 0.87620 0.88957 0.89061 0.89277 0.90819 0.90978 0.91802 0.92289 0.93270 0.94235 0.95098 0.95681 0.96083 0.96742 0.96958 0.97837 0.98724 0.98891 0.99607 0.99976 1.00771 1.01165 1.01745 1.03147 1.03276 1.04173 1.05121 1.05433 1.06814 1.07660 1.08279 1.08707 1.09004 1.09640 1.09849 1.10330 1.10772 1.11621 1.11973 1.12835 1.13643 1.14519 1.14784 1.15604 1.15768 1.15979 1.16166 1.16788 1.17607 1.17851 1.18139 1.18574 1.19021 1.19228 1.19854 1.20175 1.20306 1.20508 1.20679 1.21334 1.21512 1.21832 1.22404 1.22915 1.23256 1.23542 1.24233 1.24536 1.25285 1.25678 1.25852 1.26729 1.27081 1.27562 1.28293 1.28745 1.29193 1.29774 1.30292 1.30613 1.30782 1.31076 1.31788 1.31956 1.32130 1.32913 1.33140 1.33349 1.33682 1.34200 1.34372 1.35347 1.35794 1.36699 1.37328 1.37682 1.38339 1.38645 1.39115 1.39682 1.40781 1.41468 1.41594 1.42325 1.42901 1.43484 1.43718 1.44126 1.44752 1.45293 1.45554 1.45927 1.46689 1.46959 1.47321 1.47982 1.48593 1.48806 1.49405 1.50086 1.50611 1.50915 1.52108 1.52745 1.54396 1.54801 1.55659 1.56213 1.56904 1.57751 1.58109 1.59199 1.60522 1.60988 1.61796 1.63599 1.64415 1.65294 1.65800 1.66210 1.66549 1.67583 1.67782 1.68580 1.69454 1.70332 1.71059 1.73158 1.73389 1.73723 1.74952 1.77555 1.78851 1.79497 1.80403 1.81163 1.83688 1.84816 1.85551 1.86574 1.86965 1.88961 1.90462 1.91444 1.92403 1.93246 1.93649 1.94518 1.95287 1.95518 1.96163 1.97477 1.98132 1.98831 1.99351 1.99946 2.00948 2.02376 2.02713 2.03725 2.04542 2.04588 2.05960 2.07114 2.07310 2.08151 2.08803 2.09634 2.09727 2.10021 2.10322 2.11105 2.11631 2.12679 2.12814 2.13229 2.13701 2.14575 2.15540 2.16015 2.16399 2.16804 2.18338 2.19492 2.20260 2.20827 2.21282 2.22253 2.23622 2.25576 2.25816 2.26616 2.27953 2.28436 2.29390 2.30480 2.31137 2.33831 2.34278 2.36132 2.36989 2.38019 2.39635 2.39955 2.41661 2.42079 2.43314 2.43484 2.44777 2.46039 2.46731 2.47730 2.48586 2.49673 2.50010 2.51086 2.52140 2.54404 2.55357 2.55845 2.57211 2.58679 2.59943 2.60473 2.62184 2.64421 2.65371 2.67285 2.67789 2.68378 2.70002 2.73116 2.73219 2.74091 2.74828 2.75825 2.78070 2.79529 2.79783 2.80327 2.81312 2.81659 2.82170 2.82524 2.83481 2.84431 2.85013 2.86683 2.87789 2.88239 2.88750 2.89203 2.89620 2.90255 2.91151 2.91575 2.92034 2.92497 2.92598 2.93166 2.93562 2.93773 2.95713 2.96762 2.96932 2.97887 2.98334 2.98470 2.99533 3.00309 3.00893 3.02365 3.03521 3.04181 3.05203 3.06081 3.06479 3.07274 3.09201 3.10640 3.11446 3.11595 3.13516 3.14855 3.15131 3.16355 3.16931 3.18905 3.20468 3.20733 3.21840 3.22474 3.23921 3.24654 3.26160 3.26411 3.26851 3.28033 3.29038 3.29976 3.30305 3.30965 3.31908 3.32343 3.33436 3.33885 3.34762 3.35798 3.36876 3.37002 3.38635 3.40176 3.40624 3.41388 3.42191 3.42633 3.42860 3.43440 3.44815 3.46076 3.46707 3.47706 3.48664 3.49596 3.50246 3.51421 3.51729 3.52915 3.53774 3.53991 3.54872 3.56925 3.57196 3.57748 3.58113 3.59578 3.61579 3.61892 3.63394 3.64379 3.64611 3.66559 3.67251 3.68310 3.69540 3.70000 3.72061 3.72938 3.74384 3.75094 3.75370 3.77084 3.77302 3.77450 3.77767 3.79966 3.80995 3.81405 3.82724 3.84485 3.86376 3.88406 3.89155 3.90098 3.94770 3.95542 3.96852 3.97324 4.00710 4.03053 4.03398 4.06255 4.06868 4.07659 4.11016 4.12241 4.14449 4.16495 4.17208 4.18349 4.20001 4.21533 4.22848 4.23770 4.23945 4.25468 4.27472 4.28144 4.28710 4.29308 4.29533 4.30376 4.30600 4.31290 4.34550 4.35785 4.36241 4.36470 4.37016 4.37690 4.38383 4.41006 4.41037 4.43310 4.43983 4.44751 4.45697 4.46326 4.46491 4.47224 4.47890 4.48258 4.50849 4.51068 4.55573 4.56245 4.56812 4.57523 4.58478 4.58883 4.59295 4.61402 4.62120 4.64065 4.66146 4.70049 4.74052 4.76072 4.76939 4.77687 4.80585 4.83277 4.85317 4.87540 4.87784 4.88861 4.91393 4.97842 4.99142 5.03051 5.05159 5.10531 5.10796 5.19271 5.20859 5.21533 5.22565 5.23453 5.23537 5.24070 5.24311 5.24397 5.26513 5.27140 5.28408 5.31797 5.32310 5.32919 5.33173 5.34312 5.35503 5.38129 5.38818 5.39428 5.40206 5.51447 5.51903 5.52377 5.58769 5.59035 5.63312 5.64124 5.67321 5.67342 5.70714 5.71140 5.80576 5.81928 5.84411 5.85839 5.86612 5.86663 5.88446 5.91331 5.92796 5.93033 5.93146 5.96111 5.98283 5.99352 6.01062 6.17395 6.18109 6.37218 6.37523 6.55819 6.55901 6.66201 6.66663 6.83935 6.84049 7.09623 7.09888 7.14004 7.15084 7.15625 7.16437 7.17164 7.20088 7.20867 7.21869 7.23850 7.24114 7.27171 7.28319 7.30114 7.30281 7.33697 7.33920 7.34622 7.35525 7.38100 7.38815 7.39501 7.41901 7.42706 7.44593 7.46120 7.47349 7.47988 7.48095 7.51641 7.53029 7.53912 7.54253 7.54839 7.58911 7.61160 7.62128 7.63140 7.64261 7.66449 7.70014 7.70969 7.74106 7.84256 7.86801 7.87249 7.90303 7.90865 7.91750 7.92972 7.93291 7.94052 7.95243 7.95346 7.97762 7.98338 8.04525 8.05652 8.06348 8.06410 8.08071 8.09279 8.23241 8.23402 8.28118 8.31335 8.31795 8.34387 8.38798 8.39417 8.43220 8.47799 8.49592 8.57766 8.60984 8.70603 8.89988 9.38532 9.38844 10.06715 10.07945 10.08258 14.42957 14.42995 14.49231 14.49281 14.53808 14.53826 15.00953 15.01105 15.08175 15.08315 23.97933 24.11844 24.12129 24.31209 24.31285 24.49562 24.95278 24.95480 24.99719 25.00218 25.35366 25.35762 25.43715 25.44087 25.79339 25.79733 26.11836 26.26400 26.36265 26.52500 26.80647 26.85272 28.12874 28.34719 28.44630 50.24614 50.24717 216.09750 216.11568 216.14306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.665509 -0.614979 -0.710059 -0.679767 -0.678892 -0.019032 0.984461 0.662934 1.239172 -0.271144 -0.093238 -0.043327 -0.030438 -0.435133 -0.464621 -0.333667 -0.372788 0.298148 0.327261 -0.129750 -0.124229 0.135868 0.130979 0.132023 0.158851 0.140836 0.131640 0.131539 0.137177 0.136427 0.157405 0.143275 0.158120 0.143203 0.158941 0.158311 -0.00000 0.1856 -2.9614 -2.3780 3.8026 -122.9159 -148.9845 -137.6786 1.8094 -0.8232 4.4836 13.6104 -12.4581 -1.1523 1.8094 -0.8232 4.4836 30.7121 -12.9867 8.4479 -10.7943 -80.0029 -62.2520 -2.6940 1.0466 -11.1124 -6.8333 -6481.4627 -3618.2534 -949.8013 8.7540 12.0052 36.2457 25.1550 -7.8541 -2.3585 -1590.3111 -1396.9196 -767.2384 135.0932 13.8358 10.5732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-09-08T00:00:00.000 0 Single Point Methoxychlor CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.1339826 RMSD=1.823e-09 Dipole=0.1310478,1.1525139,0.9448128 Quadrupole=9.7639731,-8.9925859,-0.7713872,-2.835334,1.1418303,3.1645989 PG=C01 [X(C16H15Cl3O2)] 0 -1.6419214136 -2.8610843368 0.3849969312 0 0.2919455616 -2.1612944493 -1.7137544696 0 1.2318819297 -2.9814247658 0.9219620928 0 -4.7216331601 2.5416030778 -0.5648894642 0 4.72156123 2.300712905 -0.3830520288 0 -0.0944054256 -0.5874522406 0.5987850791 0 -1.3494325754 0.2050247617 0.2498951959 0 1.1972847143 0.1767384916 0.332413209 0 -0.0615938938 -2.0504416634 0.0539078275 0 -1.9941452619 0.8790064437 1.2861338024 0 2.1853787356 0.2233396695 1.3139612227 0 -1.878472576 0.3429849036 -1.0413087113 0 1.4303489224 0.8670043497 -0.8650273465 0 -3.1187735312 1.674734408 1.0669407457 0 3.3791371204 0.920682341 1.1242549891 0 -2.9996207661 1.1232634947 -1.2774699523 0 2.6105435103 1.5605442614 -1.0739933026 0 -3.6288290853 1.7995507719 -0.2266631486 0 3.5979612904 1.5901964841 -0.081353307 0 -5.4063794713 3.2491826131 0.4612024339 0 5.7637485969 2.3676807591 0.5823460959 0 -0.1433028937 -0.7536738579 1.6775741096 0 -1.6138680892 0.7903186561 2.2986673801 0 2.032405138 -0.2988664224 2.2518056544 0 -1.4288012021 -0.1740805184 -1.8767419669 0 0.6783925349 0.8730235512 -1.642270286 0 -3.5814268531 2.1772393691 1.9053155552 0 4.1166505289 0.9304837442 1.9150084581 0 -3.4103165994 1.2211541619 -2.2750394361 0 2.7908722362 2.0940011151 -1.9992678178 0 -5.8065652324 2.5665151262 1.2194315259 0 -6.2302378353 3.7635810074 -0.0308681672 0 -4.7541355644 3.9868834205 0.9423715175 0 6.5495132812 2.9709172352 0.1304944867 0 6.1587088223 1.3720733928 0.8140827866 0 5.4231606591 2.849114729 1.5061023196