Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Chlorfenvinphos CONF548 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 92 92 556 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C12H14Cl3O4P)] C1[X(C12H14Cl3O4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 345.45876099999987 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4187,.1552,2.8434;-4.4641,2.3403,.0941;-1.3677,-3.5063,.6541;1.8837,.0114,-1.1116;1.4525,-.7994,.2437;1.3466,1.4857,-.928;3.4422,.1668,-.8415;1.4286,-.6376,-2.3444;-.9513,-.4682,.2717;.2097,-1.379,.3142;1.6073,2.306,.2177;4.3352,-.9414,-1.026;-1.3177,.2912,1.3775;-1.6951,-.3357,-.8955;.589,3.4189,.2367;4.7804,-1.0744,-2.4643;-2.3981,1.1564,1.3362;-2.7767,.5241,-.963;-3.1199,1.2624,.1582;.1285,-2.6949,.4467;1.5415,1.715,1.1342;2.622,2.7033,.1456;5.183,-.7382,-.3723;3.8721,-1.8677,-.6749;-1.4064,-.909,-1.766;-.4222,3.0253,.3333;.7798,4.075,1.0857;.64,4.0189,-.6711;5.5117,-1.8795,-2.5447;3.9444,-1.308,-3.121;5.2531,-.1579,-2.8159;-2.6735,1.7328,2.2078;-3.3444,.6212,-1.8771;1.0039,-3.3295,.4541; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476231/Gau-1603214.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476231/" 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 Chlorfenvinphos CONF548 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 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 -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 1 2 3 4 4 4 4 5 6 7 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 13 19 20 5 6 7 8 10 11 12 10 13 14 20 15 21 22 16 23 24 17 18 25 26 27 28 29 30 31 19 32 19 33 34 1.7249 1.7242 1.7147 1.6371 1.5797 1.5893 1.4657 1.3732 1.433 1.4352 1.4762 1.3906 1.3904 1.325 1.5086 1.0925 1.092 1.5115 1.0897 1.0935 1.3848 1.3834 1.0815 1.0894 1.0898 1.0893 1.0907 1.0884 1.0895 1.3856 1.0806 1.3856 1.0804 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 10 10 13 5 5 9 6 6 6 15 15 21 7 7 7 16 16 23 1 1 9 9 9 18 11 11 11 26 26 27 12 12 12 29 29 30 13 13 19 14 14 19 2 2 17 3 3 10 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 10 11 12 13 14 14 9 20 20 15 21 22 21 22 22 16 23 24 23 24 24 9 17 17 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 17 18 18 10 34 34 106.0497 99.5578 113.2812 102.8483 113.9177 119.3858 119.3397 124.4235 120.8508 121.4191 120.2434 118.3296 116.735 118.6685 124.5755 108.0348 110.4902 108.937 110.3521 111.0769 107.9496 111.934 105.2484 110.4429 110.9863 110.8417 107.146 119.6931 118.7662 121.5399 121.2258 118.8402 119.9281 111.1737 109.6211 111.3578 108.1114 108.4436 108.0229 109.4264 111.5177 111.1526 108.1852 107.835 108.6076 118.6586 120.532 120.8088 119.0388 120.5217 120.4393 119.0489 119.7444 121.2062 122.3762 115.3372 122.2725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 13 13 14 14 10 10 14 14 10 10 13 13 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 9 9 9 9 25 25 13 13 32 32 14 14 33 33 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 6 6 6 7 7 7 10 10 11 11 11 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 10 10 11 11 11 12 12 12 9 20 15 21 22 16 23 24 5 20 5 20 1 17 1 17 18 25 18 25 3 34 3 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 2 18 2 18 2 17 2 17 86.2182 -167.3373 -39.4469 52.1278 -51.9258 177.4026 76.5234 -174.4524 -47.1746 -63.8794 117.7125 -161.6292 -40.8232 77.6034 84.7372 -154.602 -39.2793 -75.9039 102.3997 103.0529 -78.6435 -0.9885 179.3426 -179.9647 0.3665 -179.1959 -0.0842 -0.2072 178.9045 175.6221 -2.9443 -2.6511 178.7824 61.9743 -178.5529 -59.0743 -58.9178 60.5551 -179.9664 -178.6029 -59.13 60.3486 175.8559 -64.4897 56.864 58.5888 178.2433 -60.403 -60.3511 59.3033 -179.343 -179.9006 -0.1784 -0.2288 179.4934 -0.0829 179.7505 -179.1851 0.6484 -179.8093 -0.0744 0.4693 -179.7958 179.9606 0.2275 0.127 -179.6061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 897 576 2305.9855042685 34 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= 556 RedAO= T EigKep= 1.34D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.33D-07 NBFU= 554 Berny optimization. local minimum Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00366 0.00525 0.00638 0.00996 0.01274 0.01798 0.02078 0.02166 0.02261 0.02264 0.02284 0.02286 0.02299 0.02314 0.02332 0.03067 0.03107 0.03333 0.03661 0.04919 0.05085 0.05221 0.05686 0.05753 0.05798 0.05866 0.05889 0.05918 0.11369 0.11671 0.13125 0.13768 0.13873 0.14340 0.15348 0.15906 0.15967 0.15994 0.15998 0.16001 0.16002 0.16003 0.16047 0.16208 0.16267 0.18786 0.21401 0.21794 0.22244 0.22345 0.22499 0.23040 0.24124 0.24614 0.24773 0.24883 0.25005 0.25258 0.26058 0.27495 0.30297 0.31245 0.31848 0.33111 0.33885 0.34356 0.34432 0.34619 0.34774 0.34813 0.34859 0.34880 0.34900 0.35003 0.35063 0.35687 0.35857 0.35904 0.35941 0.36012 0.36767 0.40226 0.41526 0.43498 0.43907 0.47471 0.48073 0.48249 0.48317 0.51375 0.53778 0.54569 0.56549 0.67016 0.89770 -8.21882715e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.31809 3.31562 3.28810 3.11401 2.99651 3.01301 2.78341 2.63652 2.75846 2.75761 2.80208 2.64243 2.64274 2.51091 2.85905 2.06417 2.06432 2.86707 2.06016 2.06673 2.62794 2.62586 2.04589 2.06250 2.06621 2.06321 2.06738 2.06222 2.06383 2.62874 2.04277 2.62895 2.04405 2.04205 1.84730 1.73976 1.97573 1.79603 1.99493 2.07836 2.10108 2.14727 2.11327 2.12776 2.09127 2.06324 2.03228 2.04528 2.20529 1.87219 1.89873 1.88141 1.94724 1.95934 1.90273 1.93843 1.82225 1.90159 1.95373 1.95258 1.88989 2.09829 2.06196 2.12293 2.11711 2.06798 2.09761 1.92721 1.91390 1.93232 1.89648 1.89661 1.89664 1.91208 1.93119 1.92742 1.89960 1.89379 1.89912 2.06761 2.10522 2.11035 2.07417 2.10901 2.09995 2.07364 2.08826 2.12128 2.14586 2.00509 2.13193 1.50331 -2.92120 -0.69489 0.89299 -0.92465 3.07940 1.27496 -3.10833 -0.88081 -1.02008 2.14721 -2.86382 -0.75505 1.30586 1.50345 -2.67103 -0.65500 -1.33672 1.77648 1.75809 -1.41190 -0.04035 3.10231 -3.13588 0.00678 -3.09828 0.00973 -0.00175 3.10626 3.05905 -0.05481 -0.05396 3.11536 1.05485 -3.13907 -1.04641 -1.02296 1.06631 -3.12422 3.11847 -1.07546 1.01721 3.09267 -1.09606 1.00775 1.06339 -3.12535 -1.02154 -1.06149 1.03296 3.13677 3.13344 -0.00663 -0.00920 3.13391 -0.00063 3.13019 -3.10807 0.02274 -3.13004 0.00669 0.01003 -3.13643 3.13480 -0.00189 0.00393 -3.13276 -0.00001 -0.00001 0.00000 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-0.00018 -0.00015 -0.00007 0.00014 0.00013 0.00004 0.00003 0.00008 0.00002 0.00006 0.00000 -0.00015 -0.00019 -0.00016 -0.00015 -0.00019 -0.00016 -0.00013 -0.00018 -0.00015 0.00001 0.00001 0.00003 0.00002 0.00001 0.00003 0.00003 0.00002 0.00004 0.00011 0.00010 0.00004 0.00003 0.00003 0.00002 0.00004 0.00003 0.00004 0.00003 0.00005 0.00004 -0.00007 -0.00006 -0.00006 -0.00006 3.31807 3.31557 3.28809 3.11406 2.99653 3.01301 2.78342 2.63655 2.75846 2.75761 2.80207 2.64245 2.64272 2.51091 2.85905 2.06416 2.06432 2.86707 2.06016 2.06674 2.62793 2.62586 2.04588 2.06250 2.06621 2.06321 2.06738 2.06222 2.06382 2.62875 2.04277 2.62895 2.04405 2.04205 1.84732 1.73975 1.97570 1.79601 1.99493 2.07838 2.10097 2.14725 2.11328 2.12772 2.09130 2.06325 2.03224 2.04527 2.20534 1.87219 1.89874 1.88142 1.94724 1.95936 1.90271 1.93847 1.82223 1.90158 1.95372 1.95259 1.88988 2.09832 2.06196 2.12291 2.11711 2.06798 2.09760 1.92717 1.91390 1.93235 1.89647 1.89662 1.89665 1.91205 1.93121 1.92744 1.89959 1.89378 1.89912 2.06763 2.10521 2.11034 2.07418 2.10901 2.09995 2.07364 2.08827 2.12126 2.14586 2.00511 2.13192 1.50345 -2.92108 -0.69476 0.89291 -0.92472 3.07931 1.27464 -3.10862 -0.88110 -1.02029 2.14699 -2.86409 -0.75532 1.30557 1.50316 -2.67132 -0.65531 -1.33644 1.77678 1.75825 -1.41171 -0.04061 3.10213 -3.13603 0.00671 -3.09813 0.00987 -0.00172 3.10628 3.05914 -0.05479 -0.05390 3.11536 1.05471 -3.13926 -1.04657 -1.02311 1.06611 -3.12438 3.11833 -1.07563 1.01706 3.09269 -1.09606 1.00778 1.06341 -3.12534 -1.02150 -1.06146 1.03298 3.13681 3.13356 -0.00653 -0.00916 3.13394 -0.00060 3.13021 -3.10803 0.02278 -3.13001 0.00672 0.01008 -3.13639 3.13473 -0.00195 0.00387 -3.13282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001698 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.749869e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 4 5 6 7 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 13 19 20 5 6 7 8 10 11 12 10 13 14 20 15 21 22 16 23 24 17 18 25 26 27 28 29 30 31 19 32 19 33 34 1.7559 1.7545 1.74 1.6479 1.5857 1.5944 1.4729 1.3952 1.4597 1.4593 1.4828 1.3983 1.3985 1.3287 1.5129 1.0923 1.0924 1.5172 1.0902 1.0937 1.3906 1.3895 1.0826 1.0914 1.0934 1.0918 1.094 1.0913 1.0921 1.3911 1.081 1.3912 1.0817 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 4 4 4 10 10 13 5 5 9 6 6 6 15 15 21 7 7 7 16 16 23 1 1 9 9 9 18 11 11 11 26 26 27 12 12 12 29 29 30 13 13 19 14 14 19 2 2 17 3 3 10 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 10 11 12 13 14 14 9 20 20 15 21 22 21 22 22 16 23 24 23 24 24 9 17 17 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 17 18 18 10 34 34 105.8422 99.6809 113.201 102.905 114.301 119.081 120.3829 123.0293 121.0812 121.9117 119.8207 118.2152 116.4412 117.1862 126.3539 107.2688 108.7891 107.7971 111.5685 112.2619 109.0184 111.0641 104.4073 108.953 111.9405 111.8745 108.2827 120.2233 118.1418 121.6349 121.3014 118.4863 120.1842 110.4209 109.6583 110.7137 108.6606 108.6676 108.6697 109.5542 110.6489 110.4332 108.8388 108.5061 108.8118 118.4652 120.6205 120.9143 118.8411 120.8376 120.3184 118.8106 119.6484 121.5404 122.9488 114.8835 122.1505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 13 13 14 14 10 10 14 14 10 10 13 13 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 9 9 9 9 25 25 13 13 32 32 14 14 33 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 5 5 5 6 6 6 7 7 7 10 10 11 11 11 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 10 10 11 11 11 12 12 12 9 20 15 21 22 16 23 24 5 20 5 20 1 17 1 17 18 25 18 25 3 34 3 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 2 18 2 18 2 17 2 86.1335 -167.3726 -39.8142 51.1647 -52.9785 176.4366 73.0498 -178.0939 -50.4665 -58.4466 123.0262 -164.0848 -43.2611 74.8204 86.1411 -153.039 -37.5285 -76.5884 101.7849 100.7309 -80.8959 -2.312 177.7493 -179.6727 0.3886 -177.5181 0.5578 -0.1005 177.9754 175.2709 -3.1404 -3.0916 178.4971 60.4385 -179.8554 -59.9547 -58.6112 61.0948 -179.0045 178.6749 -61.6191 58.2817 177.1971 -62.7998 57.7398 60.9277 -179.0693 -58.5297 -60.8189 59.1841 179.7237 179.5331 -0.3799 -0.5269 179.5601 -0.036 179.3465 -178.0795 1.303 -179.3382 0.3832 0.5745 -179.7041 179.611 -0.1081 0.2252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449059201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4187,.1552,2.8434;-4.4641,2.3403,.0941;-1.3677,-3.5063,.6541;1.8837,.0114,-1.1116;1.4525,-.7994,.2437;1.3466,1.4857,-.928;3.4422,.1668,-.8415;1.4286,-.6376,-2.3444;-.9512,-.4682,.2717;.2097,-1.379,.3142;1.6073,2.306,.2177;4.3352,-.9414,-1.026;-1.3177,.2912,1.3775;-1.6951,-.3357,-.8955;.589,3.4189,.2367;4.7804,-1.0744,-2.4643;-2.3981,1.1564,1.3362;-2.7767,.5241,-.963;-3.12,1.2624,.1582;.1285,-2.6949,.4467;1.5415,1.715,1.1342;2.622,2.7033,.1456;5.183,-.7382,-.3723;3.8721,-1.8677,-.6749;-1.4064,-.909,-1.766;-.4222,3.0253,.3333;.7798,4.075,1.0857;.64,4.0189,-.671;5.5117,-1.8795,-2.5447;3.9444,-1.308,-3.121;5.2531,-.1579,-2.8159;-2.6735,1.7328,2.2078;-3.3444,.6212,-1.8771;1.0039,-3.3295,.4541; 0.000000 5.357088 0.000000 4.370341 6.639652 0.000000 4.578575 6.868147 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0.000000 7.530865 10.181596 7.310093 3.376321 4.299205 4.550261 2.442310 3.382208 6.380018 5.357654 5.356152 1.511453 7.335576 6.703588 6.712103 0.000000 2.681822 2.685625 4.823735 5.063260 4.454957 4.388377 6.311165 5.604422 2.421975 3.778038 4.314672 7.437675 1.384798 2.775132 3.905211 8.423248 0.000000 4.492713 2.695028 4.565637 4.690864 4.592845 4.234070 6.230303 4.576318 2.416917 3.764536 4.877373 7.261617 2.767810 1.383396 4.598582 7.868820 2.414391 0.000000 3.966441 1.724158 5.104629 5.311659 5.016577 4.602138 6.727632 5.528350 2.776890 4.252984 4.841469 7.863755 2.382855 2.386335 4.291044 8.645982 1.385599 1.385613 0.000000 3.763864 6.824248 1.714651 3.582329 2.321035 4.566275 4.563936 3.703138 2.480916 1.325041 5.220059 4.789576 3.446014 3.270022 6.134742 5.721863 4.691299 4.559601 5.128001 0.000000 3.032660 6.126971 5.996385 2.839531 2.668991 2.084032 3.148475 4.201030 3.424060 3.466908 1.092540 4.419064 3.203375 4.336017 2.148447 5.587520 3.984175 4.946048 4.784000 4.681574 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7.970276 2.403657 3.854250 2.562707 5.058444 4.480664 4.042767 3.491570 2.112186 5.631649 4.353806 4.430790 4.285474 6.769413 5.306729 5.744448 5.629996 6.228175 1.080605 4.999424 6.153719 4.950445 3.379678 4.101567 6.547217 7.390926 7.475769 5.609314 5.105243 6.258099 6.545484 6.376551 0.000000 C12H14Cl3O4P 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2511,.5012,2.5776;4.7351,-1.3204,-1.1341;.4813,3.9204,-.1155;-1.9958,-.643,-.477;-1.5077,.5489,.5509;-1.0473,-1.8801,-.1869;-3.3599,-1.0662,.2317;-2.0235,-.2179,-1.887;.8355,.7742,-.1173;-.4687,1.4083,.1923;-.8182,-2.4098,1.1538;-4.5388,-.2084,.1696;1.6846,.3012,.8879;1.2187,.5864,-1.4491;.4091,-3.2919,1.0846;-5.3429,-.4769,-1.0886;2.8852,-.3338,.5895;2.4102,-.0501,-1.7746;3.2306,-.5047,-.7471;-.7316,2.7107,.19;-.6738,-1.5742,1.8423;-1.7108,-2.9653,1.4504;-5.1001,-.4531,1.0717;-4.2219,.8362,.2355;.549,.9211,-2.2312;1.2767,-2.7127,.7636;.6156,-3.7131,2.0723;.2561,-4.1118,.38;-6.245,.1421,-1.0857;-4.7563,-.2407,-1.9779;-5.6427,-1.5262,-1.1329;3.5327,-.6869,1.3799;2.6942,-.2007,-2.8074;-1.7171,3.0988,.4041; 0.3147210 0.1737252 0.1445715 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= 570 570 570 570 570 MxSgAt= 34 MxSgA2= 34. 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= 556 RedAO= T EigKep= 1.49D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.16D-07 NBFU= 554 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= 570 570 570 570 570 MxSgAt= 34 MxSgA2= 34. 1 -7.10593662e-01 -4.48858866e-01 8.36088470e-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 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006945404 0.000073061 0.013069526 -0.011170735 0.009100924 -0.000511126 -0.010295223 -0.007836157 0.001815128 0.002141420 0.003391767 0.001627435 0.010498730 0.002476285 0.001945837 -0.003362819 -0.001952200 -0.006915209 -0.002731730 0.006932813 0.000665326 -0.001997506 -0.003874079 -0.006953351 0.001026236 -0.000709034 -0.001349260 -0.009776850 -0.003938104 0.001023696 0.002930999 0.007443110 0.010534453 0.009271137 -0.008830244 0.001043454 -0.002758529 0.001246719 -0.004405293 -0.000004417 -0.002413282 -0.004772279 -0.002900620 0.002730306 -0.000095728 0.001665214 -0.000607965 -0.004040267 -0.001580734 0.002737548 0.004260585 -0.001801828 -0.000705226 -0.005073135 0.005241835 -0.003605515 0.000272014 0.010052003 -0.000382780 -0.000687660 -0.000416997 -0.003019192 -0.000636816 0.001436809 -0.000878686 -0.001572427 0.000303177 0.001375897 0.000964762 -0.002585754 0.000392195 0.000812249 0.000900857 -0.000502534 -0.000613208 -0.001215663 -0.001593951 -0.000273135 0.000715832 0.001267682 0.002252093 0.000608957 0.000175395 -0.002096406 0.001582442 -0.001969533 0.000268798 -0.002358656 0.000167552 -0.000362717 0.000328522 0.002290038 0.000211830 -0.000102298 0.000276082 0.000391120 -0.000810169 0.000456937 -0.000697450 0.000220953 0.000284170 -0.000102835 0.013069526 0.004121747 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2488.97242192122 -2488.97242634419 -0.000004422969 -2488.97242629154 0.000000052646 -2488.97242641271 -0.000000121164 -2488.97242641398 -0.000000001274 -2488.97242641484 -0.000000000860 -2488.97242641504 -0.000000000196 -2488.97242641496 0.000000000077 -2488.97242641495 0.000000000006 -2488.97242641 9 2.482150533541e+03 -1.046758926974e+04 3.204771512231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903222 LenY= 1414570870 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) PT72504.800S Wed Sep 4 20:17:04 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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.224571 0.455894 0.160848 0.334167 -0.103277 -0.047303 -0.124785 -0.131870 1.364373 -0.793784 -0.136190 -0.245936 0.019307 -0.955167 -0.653317 -0.386134 -0.128089 -0.950807 0.514769 -0.740985 0.174035 0.181108 0.164786 0.166970 0.172295 0.179475 0.151465 0.156792 0.140924 0.176236 0.151358 0.160798 0.154728 0.192747 -0.00000 -101.57181 -101.56880 -101.56636 -77.20730 -19.18089 -19.16879 -19.16641 -19.09683 -10.26875 -10.26588 -10.26260 -10.25019 -10.24484 -10.24148 -10.22039 -10.21267 -10.20818 -10.20536 -10.17550 -10.17436 -9.48662 -9.48338 -9.48060 -7.25125 -7.24803 -7.24536 -7.24149 -7.24096 -7.23822 -7.23780 -7.23544 -7.23496 -6.68774 -4.85041 -4.84987 -4.84795 -1.12220 -1.06791 -1.05368 -0.98493 -0.92900 -0.89385 -0.88623 -0.84776 -0.79790 -0.78640 -0.77545 -0.76913 -0.74214 -0.67107 -0.64937 -0.64788 -0.63641 -0.62163 -0.57984 -0.55679 -0.54250 -0.52410 -0.51343 -0.50356 -0.49694 -0.49262 -0.47885 -0.47215 -0.45960 -0.45748 -0.44603 -0.43594 -0.42940 -0.41863 -0.41838 -0.40790 -0.40182 -0.39805 -0.39578 -0.38985 -0.38104 -0.37346 -0.36692 -0.36317 -0.35303 -0.34822 -0.33983 -0.33704 -0.33013 -0.32722 -0.32505 -0.31695 -0.30798 -0.27977 -0.27002 -0.25956 -0.05326 -0.04656 -0.02167 -0.01475 -0.00665 0.00058 0.00658 0.01168 0.01287 0.01905 0.02202 0.02577 0.03038 0.03927 0.04257 0.04964 0.05067 0.05346 0.05478 0.06230 0.06509 0.06850 0.07140 0.07357 0.07780 0.08053 0.08386 0.08771 0.09096 0.09179 0.09747 0.10323 0.10632 0.10818 0.11052 0.11445 0.11642 0.11933 0.12200 0.12289 0.12842 0.13027 0.13222 0.13569 0.13694 0.14223 0.14358 0.14572 0.14945 0.15619 0.16097 0.16277 0.16526 0.16922 0.17041 0.17674 0.18054 0.18270 0.18344 0.18519 0.18913 0.19535 0.19638 0.20027 0.20418 0.20661 0.21215 0.21774 0.21859 0.22044 0.22330 0.22548 0.23159 0.23186 0.23929 0.24199 0.24667 0.24737 0.25338 0.25835 0.25844 0.26416 0.26532 0.26852 0.27367 0.27399 0.28199 0.28664 0.29130 0.29154 0.29932 0.30477 0.30983 0.31019 0.31183 0.32099 0.32173 0.33169 0.33278 0.33423 0.34264 0.35169 0.35371 0.35864 0.36426 0.37374 0.38192 0.38764 0.39912 0.40269 0.41056 0.41394 0.41643 0.42420 0.43364 0.44014 0.44781 0.44917 0.45547 0.46609 0.47315 0.48178 0.48545 0.48723 0.49376 0.49946 0.50182 0.50884 0.51478 0.52086 0.52565 0.53376 0.53754 0.54174 0.54786 0.55431 0.56004 0.56504 0.57156 0.58257 0.58441 0.59548 0.60112 0.60896 0.61099 0.61894 0.62438 0.63553 0.63884 0.64219 0.64715 0.65492 0.65625 0.67371 0.67524 0.68091 0.68492 0.69225 0.70175 0.70464 0.71153 0.71182 0.72254 0.72506 0.72677 0.73693 0.74377 0.75171 0.75926 0.76507 0.77125 0.77814 0.79900 0.81058 0.81487 0.83009 0.83782 0.84981 0.85656 0.86286 0.86797 0.87282 0.87404 0.88019 0.89007 0.89194 0.89718 0.90517 0.91547 0.92273 0.92694 0.93652 0.94212 0.94780 0.95058 0.95839 0.96372 0.98632 0.98996 0.99797 0.99910 1.00410 1.01176 1.02749 1.03883 1.04900 1.05585 1.05711 1.07787 1.08372 1.09567 1.10736 1.12431 1.12801 1.14725 1.15300 1.17059 1.18642 1.18881 1.19618 1.20246 1.21872 1.22703 1.23502 1.23899 1.24176 1.25776 1.26116 1.27417 1.28656 1.30627 1.31457 1.32830 1.34031 1.35077 1.36814 1.38408 1.40184 1.41423 1.42649 1.45673 1.45760 1.46510 1.48427 1.50872 1.51826 1.52395 1.53126 1.53961 1.54120 1.55410 1.55911 1.56499 1.56856 1.57350 1.58522 1.59044 1.60385 1.61224 1.61862 1.63188 1.63849 1.64402 1.65333 1.66667 1.66948 1.68790 1.69764 1.71255 1.72349 1.73359 1.74037 1.74741 1.75272 1.76664 1.78813 1.80131 1.82034 1.82225 1.82867 1.84727 1.86238 1.86928 1.87664 1.89213 1.90225 1.91034 1.92706 1.93547 1.94152 1.95231 1.95501 1.97694 1.99174 2.00837 2.01599 2.03392 2.04433 2.05255 2.07078 2.07574 2.08988 2.11357 2.12179 2.15626 2.16542 2.18727 2.19160 2.23884 2.26718 2.27033 2.28507 2.28986 2.29242 2.30864 2.31363 2.31902 2.33195 2.35282 2.37505 2.38870 2.41095 2.43012 2.45874 2.46862 2.47672 2.47779 2.48286 2.48907 2.51307 2.52304 2.53206 2.56303 2.57175 2.57240 2.57634 2.58630 2.61176 2.61540 2.61949 2.62839 2.64334 2.65904 2.66748 2.68384 2.68732 2.70132 2.71224 2.72919 2.74270 2.75052 2.75276 2.78036 2.79098 2.80516 2.81761 2.82542 2.83198 2.83889 2.84549 2.85021 2.85928 2.87302 2.87933 2.89284 2.89632 2.91858 2.92324 2.94713 2.95056 2.98326 2.99843 3.02842 3.05600 3.07083 3.08765 3.09278 3.10409 3.12162 3.12556 3.14527 3.16591 3.17244 3.21765 3.22815 3.27231 3.28031 3.29344 3.34702 3.40279 3.45518 3.47594 3.48861 3.55201 3.57898 3.62586 3.69520 3.79402 3.79950 3.80456 3.80553 3.81190 3.81634 3.82855 3.85768 3.97229 4.00364 4.06312 4.12263 4.14093 4.20829 4.22818 4.25593 4.81601 5.06019 5.06184 5.09053 5.10165 5.11809 5.14717 5.20595 5.24473 5.28718 5.47833 5.50622 5.62482 7.35216 9.77216 9.79691 9.84464 13.98103 14.04872 14.16537 23.50730 23.65158 23.83310 23.85234 23.87972 23.93482 23.96556 23.97664 24.00625 24.05525 24.13469 24.22230 25.86197 25.88661 26.01329 26.03714 26.11677 26.28084 26.49910 26.65021 26.83582 49.90573 49.91371 49.95352 49.97014 163.46019 215.76362 215.79000 215.85180 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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.173964 0.463865 0.172382 0.318099 -0.112022 -0.055592 -0.140904 -0.122392 1.333306 -0.772146 -0.128375 -0.225198 0.119586 -0.962214 -0.654705 -0.393949 -0.234781 -0.874124 0.496553 -0.756736 0.176131 0.185161 0.167387 0.169632 0.176831 0.181081 0.153004 0.158410 0.142345 0.176650 0.152671 0.164063 0.156975 0.195041 -0.00000 -7.95006369e-01 -3.84554287e-01 8.62392345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0207 -0.9774 2.1920 3.1374 -133.7777 -146.0235 -148.7729 -3.4374 -5.3185 -5.3154 9.0803 -3.1655 -5.9148 -3.4374 -5.3185 -5.3154 -127.2796 -29.0794 7.4581 -18.7059 9.8011 15.4307 12.9227 -6.0639 13.2628 -3.6156 -5739.7610 -2827.3082 -1369.0658 -12.9679 31.3797 3.3195 -12.7684 -62.8670 -6.7011 -1480.0213 -1262.6773 -701.5570 -1.5963 -8.5434 0.6381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2488.9724264 9.435E-9 6.938E-6 7.0867074,0.3341399,-7.4208474,-2.919133,1.4695889,3.1029343 C01 [X(C12H14Cl3O4P1)] 1.0841809 0.2874932 0.5153029 -0.000007941 -0.000002043 -0.000001833 0.000009933 -0.000005990 0.000002209 -0.000001429 -0.000000924 -0.000002097 -0.000000578 0.000010483 -0.000013854 0.000013253 -0.000020458 0.000022987 0.000002971 0.000013345 0.000004236 0.000001549 0.000003842 -0.000003074 -0.000003676 -0.000005867 -0.000005755 -0.000007009 -0.000009322 -0.000029565 -0.000016708 0.000008384 0.000001412 -0.000011187 -0.000003859 -0.000003147 0.000001859 -0.000001853 0.000000234 0.000010435 0.000007406 0.000017204 0.000003947 -0.000000675 0.000013059 0.000003063 0.000003630 -0.000005634 -0.000002596 0.000004322 -0.000002024 0.000007130 -0.000010165 -0.000004125 0.000003373 -0.000000154 0.000001745 -0.000016021 0.000011816 -0.000002287 0.000005500 0.000000429 -0.000001048 0.000003443 0.000002498 0.000001280 0.000002828 -0.000002140 0.000001312 -0.000000512 -0.000000337 0.000000856 -0.000000474 -0.000000660 -0.000000940 -0.000001424 0.000000868 0.000000303 0.000000732 -0.000002168 0.000001020 -0.000000789 -0.000001891 0.000003336 0.000000375 -0.000000071 0.000002668 0.000001045 -0.000000464 0.000000402 -0.000000705 -0.000000092 -0.000000081 -0.000000390 0.000000254 -0.000000078 -0.000000206 0.000001316 0.000001950 -0.000001702 -0.000001039 0.000000291 0.000001911 0.000001581 -0.000000964 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4594,.2778,2.8496;-4.4629,2.3697,-.1218;-1.286,-3.5894,.8753;1.8472,.0528,-1.1268;1.4648,-.7994,.2308;1.3129,1.525,-.8786;3.4201,.2042,-.9142;1.3489,-.5724,-2.3639;-.9632,-.4986,.2701;.2115,-1.399,.3579;1.6245,2.2924,.3233;4.3174,-.9326,-1.0929;-1.3426,.3273,1.3328;-1.6917,-.4198,-.9211;.6468,3.4453,.3861;4.7304,-1.0782,-2.5455;-2.4176,1.2033,1.2281;-2.7663,.451,-1.0539;-3.1159,1.2551,.0262;.1848,-2.7096,.575;1.5301,1.6381,1.1928;2.6598,2.6317,.2438;5.1678,-.7109,-.4478;3.8271,-1.8347,-.7162;-1.3813,-1.0329,-1.7576;-.3778,3.0732,.4413;.8478,4.0501,1.2745;.7409,4.08,-.4973;5.4402,-1.9049,-2.6432;3.862,-1.2833,-3.1738;5.2124,-.164,-2.8983;-2.701,1.8293,2.0625;-3.318,.5134,-1.9822;1.0853,-3.3064,.6025; Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Chlorfenvinphos CONF548 gas EM64L-G16RevC.01 96 C1[X(C12H14Cl3O4P)] 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4594,.2778,2.8496;-4.4629,2.3697,-.1218;-1.286,-3.5894,.8753;1.8472,.0528,-1.1268;1.4648,-.7994,.2308;1.3129,1.525,-.8786;3.4201,.2042,-.9142;1.3489,-.5724,-2.3639;-.9632,-.4986,.2701;.2115,-1.399,.3579;1.6245,2.2924,.3233;4.3174,-.9326,-1.0929;-1.3426,.3273,1.3328;-1.6917,-.4198,-.9211;.6468,3.4453,.3861;4.7304,-1.0782,-2.5455;-2.4176,1.2032,1.2281;-2.7663,.451,-1.0539;-3.1159,1.2551,.0262;.1848,-2.7096,.575;1.5301,1.6381,1.1928;2.6598,2.6317,.2438;5.1678,-.7109,-.4478;3.8271,-1.8347,-.7162;-1.3813,-1.0329,-1.7576;-.3778,3.0732,.4413;.8478,4.0501,1.2745;.7409,4.08,-.4973;5.4402,-1.9049,-2.6432;3.862,-1.2833,-3.1738;5.2124,-.164,-2.8983;-2.701,1.8293,2.0625;-3.318,.5134,-1.9822;1.0853,-3.3064,.6025; Optimization Chlorfenvinphos CONF548 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 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 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 2 3 4 4 4 4 5 6 7 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 13 19 20 5 6 7 8 10 11 12 10 13 14 20 15 21 22 16 23 24 17 18 25 26 27 28 29 30 31 19 32 19 33 34 1.7559 1.7545 1.74 1.6479 1.5857 1.5944 1.4729 1.3952 1.4597 1.4593 1.4828 1.3983 1.3985 1.3287 1.5129 1.0923 1.0924 1.5172 1.0902 1.0937 1.3906 1.3895 1.0826 1.0914 1.0934 1.0918 1.094 1.0913 1.0921 1.3911 1.081 1.3912 1.0817 1.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 7 4 4 4 10 10 13 5 5 9 6 6 6 15 15 21 7 7 7 16 16 23 1 1 9 9 9 18 11 11 11 26 26 27 12 12 12 29 29 30 13 13 19 14 14 19 2 2 17 3 3 10 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 10 11 12 13 14 14 9 20 20 15 21 22 21 22 22 16 23 24 23 24 24 9 17 17 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 17 18 18 10 34 34 105.8422 99.6809 113.201 102.905 114.301 119.081 120.3829 123.0293 121.0812 121.9117 119.8207 118.2152 116.4412 117.1862 126.3539 107.2688 108.7891 107.7971 111.5685 112.2619 109.0184 111.0641 104.4073 108.953 111.9405 111.8745 108.2827 120.2233 118.1418 121.6349 121.3014 118.4863 120.1842 110.4209 109.6583 110.7137 108.6606 108.6676 108.6697 109.5542 110.6489 110.4332 108.8388 108.5061 108.8118 118.4652 120.6205 120.9143 118.8411 120.8376 120.3184 118.8106 119.6484 121.5404 122.9488 114.8835 122.1505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 13 13 14 14 10 10 14 14 10 10 13 13 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 9 9 9 9 25 25 13 13 32 32 14 14 33 33 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 6 6 6 7 7 7 10 10 11 11 11 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 10 10 11 11 11 12 12 12 9 20 15 21 22 16 23 24 5 20 5 20 1 17 1 17 18 25 18 25 3 34 3 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 2 18 2 18 2 17 2 17 86.1335 -167.3726 -39.8142 51.1647 -52.9785 176.4366 73.0498 -178.0939 -50.4665 -58.4466 123.0262 -164.0848 -43.2611 74.8204 86.1411 -153.039 -37.5285 -76.5884 101.7849 100.7309 -80.8959 -2.312 177.7493 -179.6727 0.3886 -177.5181 0.5578 -0.1005 177.9754 175.2709 -3.1404 -3.0916 178.4971 60.4385 -179.8554 -59.9547 -58.6112 61.0948 -179.0045 178.6749 -61.6191 58.2817 177.1971 -62.7998 57.7398 60.9277 -179.0693 -58.5297 -60.8189 59.1841 179.7237 179.5331 -0.3799 -0.5269 179.5601 -0.036 179.3465 -178.0795 1.303 -179.3382 0.3832 0.5745 -179.7041 179.611 -0.1081 0.2252 -179.4939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00252 0.00265 0.00285 0.00294 0.00330 0.00446 0.00852 0.01215 0.01639 0.01722 0.01860 0.01934 0.02095 0.02390 0.02497 0.02681 0.02820 0.02896 0.03093 0.04249 0.04383 0.04427 0.04486 0.04489 0.04624 0.04653 0.04781 0.06123 0.06532 0.09518 0.09628 0.10288 0.11287 0.11674 0.11981 0.12231 0.12330 0.12342 0.12389 0.12552 0.12752 0.13081 0.13616 0.13854 0.14439 0.15292 0.15551 0.15871 0.16056 0.16096 0.16661 0.16776 0.17548 0.18345 0.18651 0.19424 0.20234 0.21164 0.22220 0.24166 0.24212 0.25271 0.25813 0.26180 0.27038 0.28916 0.29486 0.30682 0.31390 0.31958 0.32504 0.33141 0.33224 0.33449 0.33520 0.33613 0.33732 0.34214 0.34391 0.34571 0.35116 0.35313 0.36112 0.36288 0.36485 0.36533 0.38907 0.41206 0.41893 0.42870 0.46292 0.46633 0.49861 0.50697 0.63105 0.64661 Angle between quadratic step and forces= 71.95 degrees. 1 2 0.00078565 0.00000018 0.00000009 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 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 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 3.31809 3.31562 3.28810 3.11401 2.99651 3.01301 2.78341 2.63652 2.75846 2.75761 2.80208 2.64243 2.64274 2.51091 2.85905 2.06417 2.06432 2.86707 2.06016 2.06673 2.62794 2.62586 2.04589 2.06250 2.06621 2.06321 2.06738 2.06222 2.06383 2.62874 2.04277 2.62895 2.04405 2.04205 1.84730 1.73976 1.97573 1.79603 1.99493 2.07836 2.10108 2.14727 2.11327 2.12776 2.09127 2.06324 2.03228 2.04528 2.20529 1.87219 1.89873 1.88141 1.94724 1.95934 1.90273 1.93843 1.82225 1.90159 1.95373 1.95258 1.88989 2.09829 2.06196 2.12293 2.11711 2.06798 2.09761 1.92721 1.91390 1.93232 1.89648 1.89661 1.89664 1.91208 1.93119 1.92742 1.89960 1.89379 1.89912 2.06761 2.10522 2.11035 2.07417 2.10901 2.09995 2.07364 2.08826 2.12128 2.14586 2.00509 2.13193 1.50331 -2.92120 -0.69489 0.89299 -0.92465 3.07940 1.27496 -3.10833 -0.88081 -1.02008 2.14721 -2.86382 -0.75505 1.30586 1.50345 -2.67103 -0.65500 -1.33672 1.77648 1.75809 -1.41190 -0.04035 3.10231 -3.13588 0.00678 -3.09828 0.00973 -0.00175 3.10626 3.05905 -0.05481 -0.05396 3.11536 1.05485 -3.13907 -1.04641 -1.02296 1.06631 -3.12422 3.11847 -1.07546 1.01721 3.09267 -1.09606 1.00775 1.06339 -3.12535 -1.02154 -1.06149 1.03296 3.13677 3.13344 -0.00663 -0.00920 3.13391 -0.00063 3.13019 -3.10807 0.02274 -3.13004 0.00669 0.01003 -3.13643 3.13480 -0.00189 0.00393 -3.13276 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 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 0.00001 -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 0.00001 -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 -0.00001 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 -0.00004 -0.00006 0.00000 0.00011 0.00002 0.00000 0.00001 0.00006 -0.00003 0.00000 -0.00003 0.00005 -0.00004 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 -0.00003 -0.00000 0.00004 -0.00020 0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00004 -0.00004 0.00008 -0.00000 0.00002 0.00001 0.00001 0.00002 -0.00005 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00006 -0.00005 -0.00006 -0.00005 -0.00007 -0.00048 -0.00042 -0.00043 -0.00042 -0.00049 -0.00045 -0.00043 -0.00048 0.00005 0.00006 0.00005 0.00043 0.00050 0.00032 0.00039 -0.00037 -0.00024 -0.00026 -0.00013 0.00020 0.00018 0.00009 0.00007 0.00008 0.00003 0.00000 -0.00004 -0.00026 -0.00031 -0.00028 -0.00028 -0.00034 -0.00030 -0.00023 -0.00029 -0.00025 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 0.00018 0.00018 0.00005 0.00005 0.00003 0.00002 0.00004 0.00004 0.00007 0.00007 0.00008 0.00007 -0.00011 -0.00011 -0.00011 -0.00010 -0.00004 -0.00006 0.00000 0.00011 0.00002 0.00000 0.00001 0.00006 -0.00003 0.00000 -0.00003 0.00005 -0.00004 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 -0.00003 -0.00000 0.00004 -0.00020 0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00004 -0.00004 0.00008 -0.00000 0.00002 0.00001 0.00001 0.00002 -0.00005 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00006 -0.00005 -0.00006 -0.00005 -0.00007 -0.00048 -0.00042 -0.00043 -0.00042 -0.00049 -0.00045 -0.00043 -0.00048 0.00005 0.00006 0.00005 0.00043 0.00050 0.00032 0.00039 -0.00037 -0.00024 -0.00026 -0.00013 0.00020 0.00018 0.00009 0.00007 0.00008 0.00003 0.00000 -0.00004 -0.00026 -0.00031 -0.00028 -0.00028 -0.00034 -0.00030 -0.00023 -0.00029 -0.00025 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 0.00018 0.00018 0.00005 0.00005 0.00003 0.00002 0.00004 0.00004 0.00007 0.00007 0.00008 0.00007 -0.00011 -0.00011 -0.00011 -0.00010 3.31805 3.31555 3.28810 3.11412 2.99653 3.01301 2.78342 2.63658 2.75843 2.75761 2.80205 2.64248 2.64270 2.51091 2.85905 2.06416 2.06433 2.86707 2.06016 2.06673 2.62792 2.62587 2.04588 2.06250 2.06621 2.06320 2.06738 2.06222 2.06382 2.62876 2.04278 2.62895 2.04405 2.04205 1.84736 1.73974 1.97569 1.79600 1.99493 2.07839 2.10088 2.14728 2.11328 2.12770 2.09132 2.06325 2.03224 2.04524 2.20537 1.87219 1.89875 1.88143 1.94724 1.95936 1.90268 1.93842 1.82225 1.90158 1.95375 1.95259 1.88988 2.09833 2.06196 2.12289 2.11712 2.06798 2.09759 1.92717 1.91389 1.93235 1.89647 1.89663 1.89666 1.91207 1.93119 1.92743 1.89960 1.89379 1.89913 2.06765 2.10521 2.11032 2.07418 2.10900 2.09995 2.07364 2.08828 2.12125 2.14587 2.00511 2.13190 1.50328 -2.92126 -0.69494 0.89293 -0.92470 3.07933 1.27448 -3.10875 -0.88123 -1.02051 2.14673 -2.86427 -0.75548 1.30538 1.50349 -2.67098 -0.65495 -1.33629 1.77698 1.75840 -1.41151 -0.04072 3.10207 -3.13614 0.00665 -3.09808 0.00991 -0.00166 3.10633 3.05913 -0.05478 -0.05395 3.11532 1.05459 -3.13938 -1.04668 -1.02324 1.06597 -3.12452 3.11823 -1.07574 1.01696 3.09261 -1.09613 1.00769 1.06332 -3.12542 -1.02160 -1.06157 1.03288 3.13670 3.13363 -0.00645 -0.00914 3.13397 -0.00060 3.13021 -3.10803 0.02278 -3.12997 0.00676 0.01010 -3.13636 3.13469 -0.00199 0.00382 -3.13286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.002891 0.000786 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.569593e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 897 576 92 92 2291.7397892986 34 34 34 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 -0.0449917483 0.000000 5.406759 0.000000 4.419993 6.826259 0.000000 4.602449 6.796711 5.204881 0.000000 3.423575 6.730911 3.970740 1.647861 0.000000 4.312311 5.886085 5.998945 1.585686 2.580016 0.000000 5.405700 8.213305 6.304070 1.594416 2.478155 2.487137 0.000000 5.583279 6.889138 5.151443 1.472919 2.607171 2.570257 2.644723 0.000000 2.740460 4.541806 3.166028 3.186530 2.446959 3.255019 4.594581 3.505660 0.000000 3.077370 6.023601 2.703318 2.643414 1.395189 3.360354 3.805744 3.063542 1.482797 0.000000 3.844890 6.104089 6.585696 2.677394 3.097287 1.459713 3.019289 3.937536 3.806396 3.952787 0.000000 6.310720 9.430857 6.506154 2.659682 3.147506 3.887466 1.459262 3.249144 5.470929 4.379534 4.433730 0.000000 1.755859 4.002930 3.943765 4.037309 3.219550 3.657395 5.267571 4.660411 1.398315 2.519135 3.699213 6.285417 0.000000 4.027768 4.012487 3.665752 3.576187 3.381461 3.579287 5.149704 3.368996 1.398478 2.493359 4.461099 6.033313 2.400021 0.000000 4.162418 5.246276 7.311797 3.903732 4.325588 2.393942 4.459426 4.919084 4.261431 4.863963 1.512947 5.901408 3.817837 4.702783 0.000000 7.607831 10.113314 7.362373 3.406566 4.295267 4.608076 2.454132 3.423920 6.378184 5.380781 5.407221 1.517189 7.341520 6.656951 6.762580 0.000000 2.705602 2.714029 4.937059 5.005774 4.480902 4.296346 6.298111 5.499290 2.434961 3.800201 4.282919 7.436984 1.390644 2.789323 3.889271 8.398759 0.000000 4.537525 2.725569 4.715728 4.631214 4.595257 4.221831 6.192880 4.438290 2.430180 3.779347 4.956446 7.217631 2.781868 1.389547 4.763244 7.795111 2.427983 0.000000 3.998032 1.754548 5.247765 5.235241 5.024577 4.528377 6.686438 5.383981 2.787295 4.269280 4.861686 7.828959 2.390192 2.393997 4.368612 8.580388 1.391072 1.391180 0.000000 3.809669 6.920022 1.739986 3.645609 2.325079 4.617084 4.601651 3.815734 2.509972 1.328718 5.211190 4.797644 3.482890 3.317036 6.175167 5.749845 4.744478 4.620854 5.188037 0.000000 2.924567 6.178908 5.946241 2.827460 2.621252 2.085906 3.172951 4.191586 3.410755 3.414645 1.092309 4.427399 3.160676 4.368419 2.167299 5.620985 3.971715 4.991573 4.805559 4.592837 0.000000 4.696808 7.136868 7.393899 3.031425 3.633185 2.073363 2.794869 4.334109 4.788049 4.717375 1.092390 4.151876 4.745004 5.440921 2.175906 5.082397 5.365572 5.990145 5.941523 5.896149 1.778801 0.000000 6.596655 10.116678 7.189461 3.474323 3.765708 4.477201 2.027219 4.274880 6.176625 5.068306 4.708505 1.090190 6.828923 6.881955 6.197543 2.174031 8.000732 8.041630 8.527078 5.465460 4.630642 4.235714 0.000000 5.962493 9.314182 5.635179 2.766080 2.747541 4.199411 2.088602 3.232564 5.070047 3.796807 4.792228 1.093668 5.966440 5.700899 6.261651 2.175868 7.211503 6.986493 7.635693 3.962129 4.580524 4.715166 1.769940 0.000000 4.877923 4.873456 3.671063 3.464043 3.479738 3.817588 5.029408 2.834350 2.138243 2.673297 4.941938 5.738145 3.376785 1.082636 5.363137 6.162392 3.871590 2.148414 3.380272 3.271846 4.931070 5.810785 6.686543 5.371588 0.000000 3.690626 4.183314 6.738226 4.066017 4.293759 2.645318 4.948948 4.913370 3.623482 4.511687 2.152330 6.359601 3.043942 3.972866 1.091427 7.228338 2.876938 3.849251 3.312940 5.811697 2.502839 3.075846 6.772283 6.565705 4.764758 0.000000 4.291783 5.742466 7.941909 4.769044 4.998731 3.350934 5.118393 5.903957 4.997853 5.562182 2.144183 6.516899 4.319702 5.590094 1.093391 7.481124 4.332329 5.606798 5.008114 6.828076 2.507976 2.521493 6.655579 6.889888 6.324522 1.774929 0.000000 5.205682 5.490481 8.050591 4.223572 4.986218 2.645888 4.730035 5.049608 4.945320 5.570595 2.156282 6.186422 4.666145 5.132752 1.091805 6.835085 4.607491 5.077368 4.809299 6.896243 3.072837 2.515781 6.523259 6.675052 5.677505 1.773718 1.775337 0.000000 8.351065 11.077100 7.775571 4.363726 5.028515 5.649151 3.393982 4.311914 7.174265 6.049968 6.401407 2.147043 8.173033 7.485676 7.796086 1.094008 9.294821 8.684678 9.503678 6.214774 6.523615 6.053613 2.513868 2.514050 6.933795 8.255025 8.479499 7.906196 0.000000 7.575752 9.589738 6.943697 3.167749 4.191857 4.433054 2.741125 2.734393 5.979914 5.080576 5.479223 2.158813 7.070452 6.055039 6.735725 1.091279 8.061831 7.171895 8.085485 5.441421 5.748012 5.334039 3.076287 2.518880 5.436913 7.072751 7.570879 6.757929 1.777290 0.000000 8.087167 10.379746 8.258494 3.809156 4.923333 4.705047 2.699010 3.921564 6.949052 6.094020 5.411626 2.156747 7.817381 7.186137 6.682714 1.092130 8.781419 8.212128 8.940207 6.619701 5.791744 4.919756 2.511209 3.077689 6.747758 7.272007 7.363482 6.615879 1.774281 1.775462 0.000000 2.837538 2.857856 5.724879 5.832179 5.255437 4.985458 6.997846 6.462476 3.413433 4.670217 4.685019 8.175734 2.152626 3.870305 4.077984 9.214864 1.080987 3.408258 2.156088 5.580602 4.323794 5.717531 8.641391 7.985159 4.952564 3.094065 4.259878 4.844112 10.117748 8.954369 9.550140 0.000000 5.619021 2.866750 5.396940 5.255725 5.431010 4.866831 6.829171 4.806695 3.412011 4.646606 5.736569 7.821766 3.863464 2.154473 5.470320 8.223533 3.404839 1.081664 2.150496 5.403401 5.903346 6.721318 8.709876 7.626776 2.488444 4.590340 6.361446 5.603584 9.109951 7.496649 8.606068 4.297965 0.000000 4.503514 7.970276 2.403657 3.854250 2.562707 5.058444 4.480664 4.042767 3.491570 2.112186 5.631649 4.353806 4.430790 4.285474 6.769413 5.306729 5.744448 5.629996 6.228175 1.080605 4.999424 6.153719 4.950445 3.379678 4.101567 6.547217 7.390926 7.475769 5.609314 5.105243 6.258099 6.545484 6.376551 0.000000 C12H14Cl3O4P 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2511,.5012,2.5776;4.7351,-1.3204,-1.1341;.4813,3.9204,-.1155;-1.9958,-.643,-.477;-1.5077,.5489,.5509;-1.0473,-1.8801,-.1869;-3.3599,-1.0662,.2317;-2.0235,-.2179,-1.887;.8355,.7742,-.1173;-.4687,1.4083,.1923;-.8182,-2.4098,1.1538;-4.5388,-.2084,.1696;1.6846,.3012,.8879;1.2187,.5864,-1.4491;.4091,-3.2919,1.0846;-5.3429,-.4769,-1.0886;2.8852,-.3338,.5895;2.4102,-.0501,-1.7746;3.2306,-.5047,-.7471;-.7316,2.7107,.19;-.6738,-1.5742,1.8423;-1.7108,-2.9653,1.4504;-5.1001,-.4531,1.0717;-4.2219,.8362,.2355;.549,.9211,-2.2312;1.2767,-2.7127,.7636;.6156,-3.7131,2.0723;.2561,-4.1118,.38;-6.245,.1421,-1.0857;-4.7563,-.2407,-1.9779;-5.6427,-1.5262,-1.1329;3.5327,-.6869,1.3799;2.6942,-.2007,-2.8074;-1.7171,3.0988,.4041; 0.3147210 0.1737252 0.1445715 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= 556 RedAO= T EigKep= 1.49D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.16D-07 NBFU= 554 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= 570 570 570 570 570 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2488.97242641500 -2488.97242641506 -0.000000000060 -2488.97242642 2 2.482150533491e+03 -1.046758926841e+04 3.204771510957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903222 LenY= 1414570870 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 790000000 NMat= 102 IRICut= 255 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.55% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.25D-14 1.00D-09 XBig12= 1.97D+02 5.66D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.25D-14 1.00D-09 XBig12= 4.99D+01 1.74D+00. 102 vectors produced by pass 2 Test12= 4.25D-14 1.00D-09 XBig12= 5.28D-01 5.54D-02. 102 vectors produced by pass 3 Test12= 4.25D-14 1.00D-09 XBig12= 3.06D-03 4.95D-03. 102 vectors produced by pass 4 Test12= 4.25D-14 1.00D-09 XBig12= 9.66D-06 2.81D-04. 95 vectors produced by pass 5 Test12= 4.25D-14 1.00D-09 XBig12= 1.94D-08 1.21D-05. 44 vectors produced by pass 6 Test12= 4.25D-14 1.00D-09 XBig12= 2.98D-11 4.78D-07. 3 vectors produced by pass 7 Test12= 4.25D-14 1.00D-09 XBig12= 4.07D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 652 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.079 -23.613 204.689 -9.164 -1.381 190.623 319.312 -38.135 290.455 -16.781 -2.726 320.123 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48717.500S Wed Sep 4 21:59:10 2024 -101.57181 -101.56880 -101.56636 -77.20730 -19.18089 -19.16879 -19.16641 -19.09683 -10.26875 -10.26588 -10.26260 -10.25019 -10.24484 -10.24148 -10.22039 -10.21267 -10.20818 -10.20536 -10.17550 -10.17436 -9.48662 -9.48338 -9.48060 -7.25125 -7.24803 -7.24536 -7.24149 -7.24096 -7.23822 -7.23780 -7.23544 -7.23496 -6.68774 -4.85041 -4.84987 -4.84795 -1.12220 -1.06791 -1.05368 -0.98493 -0.92900 -0.89385 -0.88623 -0.84776 -0.79790 -0.78640 -0.77545 -0.76913 -0.74214 -0.67107 -0.64937 -0.64788 -0.63641 -0.62163 -0.57984 -0.55679 -0.54250 -0.52410 -0.51343 -0.50356 -0.49694 -0.49262 -0.47885 -0.47215 -0.45960 -0.45748 -0.44603 -0.43594 -0.42940 -0.41863 -0.41838 -0.40790 -0.40182 -0.39805 -0.39578 -0.38985 -0.38104 -0.37346 -0.36692 -0.36317 -0.35303 -0.34822 -0.33983 -0.33704 -0.33013 -0.32722 -0.32505 -0.31695 -0.30798 -0.27977 -0.27002 -0.25956 -0.05326 -0.04656 -0.02167 -0.01475 -0.00665 0.00058 0.00658 0.01168 0.01287 0.01905 0.02202 0.02577 0.03038 0.03927 0.04257 0.04964 0.05067 0.05346 0.05478 0.06230 0.06509 0.06850 0.07140 0.07357 0.07780 0.08053 0.08386 0.08771 0.09096 0.09179 0.09747 0.10323 0.10632 0.10818 0.11052 0.11445 0.11642 0.11933 0.12200 0.12289 0.12842 0.13027 0.13222 0.13569 0.13694 0.14223 0.14358 0.14572 0.14945 0.15619 0.16097 0.16277 0.16526 0.16922 0.17041 0.17674 0.18054 0.18270 0.18344 0.18519 0.18913 0.19535 0.19638 0.20027 0.20418 0.20661 0.21215 0.21774 0.21859 0.22044 0.22330 0.22548 0.23159 0.23186 0.23929 0.24199 0.24667 0.24737 0.25338 0.25835 0.25844 0.26416 0.26532 0.26852 0.27367 0.27399 0.28199 0.28664 0.29130 0.29154 0.29932 0.30477 0.30983 0.31019 0.31183 0.32099 0.32173 0.33169 0.33278 0.33423 0.34264 0.35169 0.35371 0.35864 0.36426 0.37374 0.38192 0.38764 0.39912 0.40269 0.41056 0.41394 0.41643 0.42420 0.43364 0.44014 0.44781 0.44917 0.45547 0.46609 0.47315 0.48178 0.48545 0.48723 0.49376 0.49946 0.50182 0.50884 0.51478 0.52086 0.52565 0.53376 0.53754 0.54174 0.54786 0.55431 0.56004 0.56504 0.57156 0.58257 0.58441 0.59548 0.60112 0.60896 0.61099 0.61894 0.62438 0.63553 0.63884 0.64219 0.64715 0.65492 0.65625 0.67371 0.67524 0.68091 0.68492 0.69225 0.70175 0.70464 0.71153 0.71182 0.72254 0.72506 0.72677 0.73693 0.74377 0.75171 0.75926 0.76507 0.77125 0.77814 0.79900 0.81058 0.81487 0.83009 0.83782 0.84981 0.85656 0.86286 0.86797 0.87282 0.87404 0.88019 0.89007 0.89194 0.89718 0.90517 0.91547 0.92273 0.92694 0.93652 0.94212 0.94780 0.95058 0.95839 0.96372 0.98632 0.98996 0.99797 0.99910 1.00410 1.01176 1.02749 1.03883 1.04900 1.05585 1.05711 1.07787 1.08372 1.09567 1.10736 1.12431 1.12801 1.14725 1.15300 1.17059 1.18642 1.18881 1.19618 1.20246 1.21872 1.22703 1.23502 1.23899 1.24176 1.25776 1.26116 1.27417 1.28656 1.30627 1.31457 1.32830 1.34031 1.35077 1.36814 1.38408 1.40184 1.41423 1.42649 1.45673 1.45760 1.46510 1.48427 1.50872 1.51826 1.52395 1.53126 1.53961 1.54120 1.55410 1.55911 1.56499 1.56856 1.57350 1.58522 1.59044 1.60385 1.61224 1.61862 1.63188 1.63849 1.64402 1.65333 1.66667 1.66948 1.68790 1.69764 1.71255 1.72349 1.73359 1.74037 1.74741 1.75272 1.76664 1.78813 1.80131 1.82034 1.82225 1.82867 1.84727 1.86238 1.86928 1.87664 1.89213 1.90225 1.91034 1.92706 1.93547 1.94152 1.95231 1.95501 1.97694 1.99174 2.00837 2.01599 2.03392 2.04433 2.05255 2.07078 2.07574 2.08988 2.11357 2.12179 2.15626 2.16542 2.18727 2.19160 2.23884 2.26718 2.27033 2.28507 2.28986 2.29242 2.30864 2.31363 2.31902 2.33195 2.35282 2.37505 2.38870 2.41095 2.43012 2.45874 2.46862 2.47672 2.47779 2.48286 2.48907 2.51307 2.52304 2.53206 2.56303 2.57175 2.57240 2.57634 2.58630 2.61176 2.61540 2.61949 2.62839 2.64334 2.65904 2.66748 2.68384 2.68732 2.70132 2.71224 2.72919 2.74270 2.75052 2.75276 2.78036 2.79098 2.80516 2.81761 2.82542 2.83198 2.83889 2.84549 2.85021 2.85928 2.87302 2.87933 2.89284 2.89632 2.91858 2.92324 2.94713 2.95056 2.98326 2.99843 3.02842 3.05600 3.07083 3.08765 3.09278 3.10409 3.12162 3.12556 3.14527 3.16591 3.17244 3.21765 3.22815 3.27231 3.28031 3.29344 3.34702 3.40279 3.45518 3.47594 3.48861 3.55201 3.57898 3.62586 3.69520 3.79402 3.79950 3.80456 3.80553 3.81190 3.81634 3.82855 3.85768 3.97229 4.00364 4.06312 4.12263 4.14093 4.20829 4.22818 4.25593 4.81601 5.06019 5.06184 5.09053 5.10165 5.11809 5.14717 5.20595 5.24473 5.28718 5.47833 5.50622 5.62482 7.35216 9.77216 9.79691 9.84464 13.98103 14.04872 14.16537 23.50730 23.65158 23.83310 23.85234 23.87972 23.93482 23.96556 23.97664 24.00625 24.05525 24.13469 24.22230 25.86197 25.88661 26.01329 26.03714 26.11677 26.28084 26.49910 26.65021 26.83582 49.90573 49.91371 49.95352 49.97014 163.46019 215.76362 215.79000 215.85180 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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.173964 0.463865 0.172382 0.318099 -0.112022 -0.055592 -0.140905 -0.122392 1.333306 -0.772146 -0.128375 -0.225198 0.119586 -0.962214 -0.654705 -0.393949 -0.234781 -0.874124 0.496553 -0.756736 0.176131 0.185161 0.167387 0.169632 0.176831 0.181081 0.153004 0.158410 0.142345 0.176650 0.152671 0.164063 0.156975 0.195041 -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 Cl Cl Cl P O O O O C C C C C C C C C C C C 0.173964 0.463865 0.172382 0.318099 -0.112022 -0.055592 -0.140905 -0.122392 1.333306 -0.772146 0.232917 0.111821 0.119586 -0.785382 -0.162211 0.077717 -0.070718 -0.717149 0.496553 -0.561694 -0.00000 -7.95006189e-01 -3.84554093e-01 8.62392409e-01 2.40078770e+02 -2.36126329e+01 2.04688923e+02 -9.16360773e+00 -1.38144329e+00 1.90623060e+02 -2.3587 -1.1986 -0.0018 0.0017 0.0025 4.6370 14.0570 22.6274 31.7449 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0311 22.6237 31.7417 35.7268 51.4064 66.3756 71.3499 92.1150 102.0449 115.3739 124.3400 148.2662 172.2443 179.0224 197.7992 213.9048 238.1632 245.8691 268.7622 271.3812 307.7972 324.3252 347.9458 376.8655 393.8854 404.3704 423.0424 446.8904 459.1384 474.2154 539.0178 541.5496 591.9663 619.5700 658.5905 695.5566 719.4537 747.3747 788.6305 809.6544 814.5585 825.4987 830.8533 835.5606 843.8846 880.2228 910.1256 943.0263 979.2505 983.1573 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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 Chlorfenvinphos CONF548 gas Redundant internal coordinates found in file. 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/usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 897 576 92 92 2291.7397892986 34 34 34 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 -0.0449917483 0.000000 5.406759 0.000000 4.419993 6.826259 0.000000 4.602449 6.796711 5.204881 0.000000 3.423575 6.730911 3.970740 1.647861 0.000000 4.312311 5.886085 5.998945 1.585686 2.580016 0.000000 5.405700 8.213305 6.304070 1.594416 2.478155 2.487137 0.000000 5.583279 6.889138 5.151443 1.472919 2.607171 2.570257 2.644723 0.000000 2.740460 4.541806 3.166028 3.186530 2.446959 3.255019 4.594581 3.505660 0.000000 3.077370 6.023601 2.703318 2.643414 1.395189 3.360354 3.805744 3.063542 1.482797 0.000000 3.844890 6.104089 6.585696 2.677394 3.097287 1.459713 3.019289 3.937536 3.806396 3.952787 0.000000 6.310720 9.430857 6.506154 2.659682 3.147506 3.887466 1.459262 3.249144 5.470929 4.379534 4.433730 0.000000 1.755859 4.002930 3.943765 4.037309 3.219550 3.657395 5.267571 4.660411 1.398315 2.519135 3.699213 6.285417 0.000000 4.027768 4.012487 3.665752 3.576187 3.381461 3.579287 5.149704 3.368996 1.398478 2.493359 4.461099 6.033313 2.400021 0.000000 4.162418 5.246276 7.311797 3.903732 4.325588 2.393942 4.459426 4.919084 4.261431 4.863963 1.512947 5.901408 3.817837 4.702783 0.000000 7.607831 10.113314 7.362373 3.406566 4.295267 4.608076 2.454132 3.423920 6.378184 5.380781 5.407221 1.517189 7.341520 6.656951 6.762580 0.000000 2.705602 2.714029 4.937059 5.005774 4.480902 4.296346 6.298111 5.499290 2.434961 3.800201 4.282919 7.436984 1.390644 2.789323 3.889271 8.398759 0.000000 4.537525 2.725569 4.715728 4.631214 4.595257 4.221831 6.192880 4.438290 2.430180 3.779347 4.956446 7.217631 2.781868 1.389547 4.763244 7.795111 2.427983 0.000000 3.998032 1.754548 5.247765 5.235241 5.024577 4.528377 6.686438 5.383981 2.787295 4.269280 4.861686 7.828959 2.390192 2.393997 4.368612 8.580388 1.391072 1.391180 0.000000 3.809669 6.920022 1.739986 3.645609 2.325079 4.617084 4.601651 3.815734 2.509972 1.328718 5.211190 4.797644 3.482890 3.317036 6.175167 5.749845 4.744478 4.620854 5.188037 0.000000 2.924567 6.178908 5.946241 2.827460 2.621252 2.085906 3.172951 4.191586 3.410755 3.414645 1.092309 4.427399 3.160676 4.368419 2.167299 5.620985 3.971715 4.991573 4.805559 4.592837 0.000000 4.696808 7.136868 7.393899 3.031425 3.633185 2.073363 2.794869 4.334109 4.788049 4.717375 1.092390 4.151876 4.745004 5.440921 2.175906 5.082397 5.365572 5.990145 5.941523 5.896149 1.778801 0.000000 6.596655 10.116678 7.189461 3.474323 3.765708 4.477201 2.027219 4.274880 6.176625 5.068306 4.708505 1.090190 6.828923 6.881955 6.197543 2.174031 8.000732 8.041630 8.527078 5.465460 4.630642 4.235714 0.000000 5.962493 9.314182 5.635179 2.766080 2.747541 4.199411 2.088602 3.232564 5.070047 3.796807 4.792228 1.093668 5.966440 5.700899 6.261651 2.175868 7.211503 6.986493 7.635693 3.962129 4.580524 4.715166 1.769940 0.000000 4.877923 4.873456 3.671063 3.464043 3.479738 3.817588 5.029408 2.834350 2.138243 2.673297 4.941938 5.738145 3.376785 1.082636 5.363137 6.162392 3.871590 2.148414 3.380272 3.271846 4.931070 5.810785 6.686543 5.371588 0.000000 3.690626 4.183314 6.738226 4.066017 4.293759 2.645318 4.948948 4.913370 3.623482 4.511687 2.152330 6.359601 3.043942 3.972866 1.091427 7.228338 2.876938 3.849251 3.312940 5.811697 2.502839 3.075846 6.772283 6.565705 4.764758 0.000000 4.291783 5.742466 7.941909 4.769044 4.998731 3.350934 5.118393 5.903957 4.997853 5.562182 2.144183 6.516899 4.319702 5.590094 1.093391 7.481124 4.332329 5.606798 5.008114 6.828076 2.507976 2.521493 6.655579 6.889888 6.324522 1.774929 0.000000 5.205682 5.490481 8.050591 4.223572 4.986218 2.645888 4.730035 5.049608 4.945320 5.570595 2.156282 6.186422 4.666145 5.132752 1.091805 6.835085 4.607491 5.077368 4.809299 6.896243 3.072837 2.515781 6.523259 6.675052 5.677505 1.773718 1.775337 0.000000 8.351065 11.077100 7.775571 4.363726 5.028515 5.649151 3.393982 4.311914 7.174265 6.049968 6.401407 2.147043 8.173033 7.485676 7.796086 1.094008 9.294821 8.684678 9.503678 6.214774 6.523615 6.053613 2.513868 2.514050 6.933795 8.255025 8.479499 7.906196 0.000000 7.575752 9.589738 6.943697 3.167749 4.191857 4.433054 2.741125 2.734393 5.979914 5.080576 5.479223 2.158813 7.070452 6.055039 6.735725 1.091279 8.061831 7.171895 8.085485 5.441421 5.748012 5.334039 3.076287 2.518880 5.436913 7.072751 7.570879 6.757929 1.777290 0.000000 8.087167 10.379746 8.258494 3.809156 4.923333 4.705047 2.699010 3.921564 6.949052 6.094020 5.411626 2.156747 7.817381 7.186137 6.682714 1.092130 8.781419 8.212128 8.940207 6.619701 5.791744 4.919756 2.511209 3.077689 6.747758 7.272007 7.363482 6.615879 1.774281 1.775462 0.000000 2.837538 2.857856 5.724879 5.832179 5.255437 4.985458 6.997846 6.462476 3.413433 4.670217 4.685019 8.175734 2.152626 3.870305 4.077984 9.214864 1.080987 3.408258 2.156088 5.580602 4.323794 5.717531 8.641391 7.985159 4.952564 3.094065 4.259878 4.844112 10.117748 8.954369 9.550140 0.000000 5.619021 2.866750 5.396940 5.255725 5.431010 4.866831 6.829171 4.806695 3.412011 4.646606 5.736569 7.821766 3.863464 2.154473 5.470320 8.223533 3.404839 1.081664 2.150496 5.403401 5.903346 6.721318 8.709876 7.626776 2.488444 4.590340 6.361446 5.603584 9.109951 7.496649 8.606068 4.297965 0.000000 4.503514 7.970276 2.403657 3.854250 2.562707 5.058444 4.480664 4.042767 3.491570 2.112186 5.631649 4.353806 4.430790 4.285474 6.769413 5.306729 5.744448 5.629996 6.228175 1.080605 4.999424 6.153719 4.950445 3.379678 4.101567 6.547217 7.390926 7.475769 5.609314 5.105243 6.258099 6.545484 6.376551 0.000000 C12H14Cl3O4P 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2511,.5012,2.5776;4.7351,-1.3204,-1.1341;.4813,3.9204,-.1155;-1.9958,-.643,-.477;-1.5077,.5489,.5509;-1.0473,-1.8801,-.1869;-3.3599,-1.0662,.2317;-2.0235,-.2179,-1.887;.8355,.7742,-.1173;-.4687,1.4083,.1923;-.8182,-2.4098,1.1538;-4.5388,-.2084,.1696;1.6846,.3012,.8879;1.2187,.5864,-1.4491;.4091,-3.2919,1.0846;-5.3429,-.4769,-1.0886;2.8852,-.3338,.5895;2.4102,-.0501,-1.7746;3.2306,-.5047,-.7471;-.7316,2.7107,.19;-.6738,-1.5742,1.8423;-1.7108,-2.9653,1.4504;-5.1001,-.4531,1.0717;-4.2219,.8362,.2355;.549,.9211,-2.2312;1.2767,-2.7127,.7636;.6156,-3.7131,2.0723;.2561,-4.1118,.38;-6.245,.1421,-1.0857;-4.7563,-.2407,-1.9779;-5.6427,-1.5262,-1.1329;3.5327,-.6869,1.3799;2.6942,-.2007,-2.8074;-1.7171,3.0988,.4041; 0.3147210 0.1737252 0.1445715 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= 556 RedAO= T EigKep= 1.49D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.16D-07 NBFU= 554 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= 570 570 570 570 570 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2488.97242641505 -2488.97242641482 0.000000000231 -2488.97242641 2 2.482150533526e+03 -1.046758926702e+04 3.204771509532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903222 LenY= 1414570870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.173964 0.463865 0.172382 0.318099 -0.112022 -0.055592 -0.140905 -0.122392 1.333306 -0.772146 -0.128375 -0.225198 0.119586 -0.962214 -0.654705 -0.393949 -0.234781 -0.874124 0.496553 -0.756736 0.176131 0.185161 0.167387 0.169632 0.176831 0.181081 0.153004 0.158410 0.142345 0.176650 0.152671 0.164063 0.156975 0.195041 -0.00000 -2.0207 -0.9774 2.1920 3.1374 -133.7777 -146.0235 -148.7728 -3.4374 -5.3185 -5.3154 9.0803 -3.1655 -5.9148 -3.4374 -5.3185 -5.3154 -127.2796 -29.0794 7.4581 -18.7059 9.8011 15.4307 12.9227 -6.0639 13.2628 -3.6156 -5739.7609 -2827.3082 -1369.0658 -12.9679 31.3797 3.3195 -12.7684 -62.8670 -6.7011 -1480.0213 -1262.6773 -701.5570 -1.5963 -8.5434 0.6381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Chlorfenvinphos CONF548 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2488.9724264 RMSD=1.032e-09 Dipole=1.0841808,0.287493,0.5153029 Quadrupole=7.0867074,0.3341397,-7.4208471,-2.9191324,1.4695884,3.1029343 PG=C01[X(C12H14Cl3O4P1)] 0 -0.459365549 0.2777883933 2.8495762069 0 -4.4628689126 2.3697260289 -0.1217543899 0 -1.2859993543 -3.5894040085 0.8752815152 0 1.8471934599 0.052778786 -1.1268155286 0 1.4648386916 -0.7993689906 0.2307907248 0 1.3128983746 1.5249679063 -0.8786475042 0 3.4200935768 0.2042428079 -0.9141956552 0 1.3489214347 -0.5724028388 -2.3638945479 0 -0.9632406572 -0.4985535176 0.2701338272 0 0.2115329324 -1.3990462868 0.3579247813 0 1.6244823142 2.29241664 0.3233088119 0 4.3173729137 -0.9325986572 -1.092874726 0 -1.3425774925 0.3273203421 1.332828834 0 -1.6916534131 -0.419810669 -0.9210657156 0 0.6467912367 3.4453213558 0.3860670555 0 4.7303972514 -1.0782481336 -2.5454794158 0 -2.4176000719 1.2032501107 1.2281198847 0 -2.7662898679 0.4510216843 -1.0539120688 0 -3.1159493063 1.2551102915 0.0261632214 0 0.1848469252 -2.7096446664 0.5749744918 0 1.5300819214 1.6380833471 1.1928350305 0 2.6598162219 2.6316503511 0.2438050306 0 5.1678377313 -0.7109142111 -0.4478327921 0 3.8270673782 -1.8347387469 -0.7162391682 0 -1.3812551019 -1.0329469 -1.7576168398 0 -0.3777547132 3.0732132565 0.4413282031 0 0.8477516593 4.0500728198 1.2745463709 0 0.7409107209 4.0799907693 -0.4973207557 0 5.4402466969 -1.9049393148 -2.6431979573 0 3.8620120934 -1.2833058268 -3.1737693668 0 5.2123642877 -0.1639505766 -2.8983463891 0 -2.7010210871 1.8293000042 2.0625464751 0 -3.3179563177 0.5133686784 -1.9822302808 0 1.0853058401 -3.3064042456 0.6025357637 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H14Cl3O4P)] 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4594,.2778,2.8496;-4.4629,2.3697,-.1218;-1.286,-3.5894,.8753;1.8472,.0528,-1.1268;1.4648,-.7994,.2308;1.3129,1.525,-.8786;3.4201,.2042,-.9142;1.3489,-.5724,-2.3639;-.9632,-.4986,.2701;.2115,-1.399,.3579;1.6245,2.2924,.3233;4.3174,-.9326,-1.0929;-1.3426,.3273,1.3328;-1.6917,-.4198,-.9211;.6468,3.4453,.3861;4.7304,-1.0782,-2.5455;-2.4176,1.2032,1.2281;-2.7663,.451,-1.0539;-3.1159,1.2551,.0262;.1848,-2.7096,.575;1.5301,1.6381,1.1928;2.6598,2.6317,.2438;5.1678,-.7109,-.4478;3.8271,-1.8347,-.7162;-1.3813,-1.0329,-1.7576;-.3778,3.0732,.4413;.8478,4.0501,1.2745;.7409,4.08,-.4973;5.4402,-1.9049,-2.6432;3.862,-1.2833,-3.1738;5.2124,-.164,-2.8983;-2.701,1.8293,2.0625;-3.318,.5134,-1.9822;1.0853,-3.3064,.6025; 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 Chlorfenvinphos CONF548 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 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 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 897 576 92 92 2291.7397892986 34 34 34 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 -0.0449917483 0.000000 5.406759 0.000000 4.419993 6.826259 0.000000 4.602449 6.796711 5.204881 0.000000 3.423575 6.730911 3.970740 1.647861 0.000000 4.312311 5.886085 5.998945 1.585686 2.580016 0.000000 5.405700 8.213305 6.304070 1.594416 2.478155 2.487137 0.000000 5.583279 6.889138 5.151443 1.472919 2.607171 2.570257 2.644723 0.000000 2.740460 4.541806 3.166028 3.186530 2.446959 3.255019 4.594581 3.505660 0.000000 3.077370 6.023601 2.703318 2.643414 1.395189 3.360354 3.805744 3.063542 1.482797 0.000000 3.844890 6.104089 6.585696 2.677394 3.097287 1.459713 3.019289 3.937536 3.806396 3.952787 0.000000 6.310720 9.430857 6.506154 2.659682 3.147506 3.887466 1.459262 3.249144 5.470929 4.379534 4.433730 0.000000 1.755859 4.002930 3.943765 4.037309 3.219550 3.657395 5.267571 4.660411 1.398315 2.519135 3.699213 6.285417 0.000000 4.027768 4.012487 3.665752 3.576187 3.381461 3.579287 5.149704 3.368996 1.398478 2.493359 4.461099 6.033313 2.400021 0.000000 4.162418 5.246276 7.311797 3.903732 4.325588 2.393942 4.459426 4.919084 4.261431 4.863963 1.512947 5.901408 3.817837 4.702783 0.000000 7.607831 10.113314 7.362373 3.406566 4.295267 4.608076 2.454132 3.423920 6.378184 5.380781 5.407221 1.517189 7.341520 6.656951 6.762580 0.000000 2.705602 2.714029 4.937059 5.005774 4.480902 4.296346 6.298111 5.499290 2.434961 3.800201 4.282919 7.436984 1.390644 2.789323 3.889271 8.398759 0.000000 4.537525 2.725569 4.715728 4.631214 4.595257 4.221831 6.192880 4.438290 2.430180 3.779347 4.956446 7.217631 2.781868 1.389547 4.763244 7.795111 2.427983 0.000000 3.998032 1.754548 5.247765 5.235241 5.024577 4.528377 6.686438 5.383981 2.787295 4.269280 4.861686 7.828959 2.390192 2.393997 4.368612 8.580388 1.391072 1.391180 0.000000 3.809669 6.920022 1.739986 3.645609 2.325079 4.617084 4.601651 3.815734 2.509972 1.328718 5.211190 4.797644 3.482890 3.317036 6.175167 5.749845 4.744478 4.620854 5.188037 0.000000 2.924567 6.178908 5.946241 2.827460 2.621252 2.085906 3.172951 4.191586 3.410755 3.414645 1.092309 4.427399 3.160676 4.368419 2.167299 5.620985 3.971715 4.991573 4.805559 4.592837 0.000000 4.696808 7.136868 7.393899 3.031425 3.633185 2.073363 2.794869 4.334109 4.788049 4.717375 1.092390 4.151876 4.745004 5.440921 2.175906 5.082397 5.365572 5.990145 5.941523 5.896149 1.778801 0.000000 6.596655 10.116678 7.189461 3.474323 3.765708 4.477201 2.027219 4.274880 6.176625 5.068306 4.708505 1.090190 6.828923 6.881955 6.197543 2.174031 8.000732 8.041630 8.527078 5.465460 4.630642 4.235714 0.000000 5.962493 9.314182 5.635179 2.766080 2.747541 4.199411 2.088602 3.232564 5.070047 3.796807 4.792228 1.093668 5.966440 5.700899 6.261651 2.175868 7.211503 6.986493 7.635693 3.962129 4.580524 4.715166 1.769940 0.000000 4.877923 4.873456 3.671063 3.464043 3.479738 3.817588 5.029408 2.834350 2.138243 2.673297 4.941938 5.738145 3.376785 1.082636 5.363137 6.162392 3.871590 2.148414 3.380272 3.271846 4.931070 5.810785 6.686543 5.371588 0.000000 3.690626 4.183314 6.738226 4.066017 4.293759 2.645318 4.948948 4.913370 3.623482 4.511687 2.152330 6.359601 3.043942 3.972866 1.091427 7.228338 2.876938 3.849251 3.312940 5.811697 2.502839 3.075846 6.772283 6.565705 4.764758 0.000000 4.291783 5.742466 7.941909 4.769044 4.998731 3.350934 5.118393 5.903957 4.997853 5.562182 2.144183 6.516899 4.319702 5.590094 1.093391 7.481124 4.332329 5.606798 5.008114 6.828076 2.507976 2.521493 6.655579 6.889888 6.324522 1.774929 0.000000 5.205682 5.490481 8.050591 4.223572 4.986218 2.645888 4.730035 5.049608 4.945320 5.570595 2.156282 6.186422 4.666145 5.132752 1.091805 6.835085 4.607491 5.077368 4.809299 6.896243 3.072837 2.515781 6.523259 6.675052 5.677505 1.773718 1.775337 0.000000 8.351065 11.077100 7.775571 4.363726 5.028515 5.649151 3.393982 4.311914 7.174265 6.049968 6.401407 2.147043 8.173033 7.485676 7.796086 1.094008 9.294821 8.684678 9.503678 6.214774 6.523615 6.053613 2.513868 2.514050 6.933795 8.255025 8.479499 7.906196 0.000000 7.575752 9.589738 6.943697 3.167749 4.191857 4.433054 2.741125 2.734393 5.979914 5.080576 5.479223 2.158813 7.070452 6.055039 6.735725 1.091279 8.061831 7.171895 8.085485 5.441421 5.748012 5.334039 3.076287 2.518880 5.436913 7.072751 7.570879 6.757929 1.777290 0.000000 8.087167 10.379746 8.258494 3.809156 4.923333 4.705047 2.699010 3.921564 6.949052 6.094020 5.411626 2.156747 7.817381 7.186137 6.682714 1.092130 8.781419 8.212128 8.940207 6.619701 5.791744 4.919756 2.511209 3.077689 6.747758 7.272007 7.363482 6.615879 1.774281 1.775462 0.000000 2.837538 2.857856 5.724879 5.832179 5.255437 4.985458 6.997846 6.462476 3.413433 4.670217 4.685019 8.175734 2.152626 3.870305 4.077984 9.214864 1.080987 3.408258 2.156088 5.580602 4.323794 5.717531 8.641391 7.985159 4.952564 3.094065 4.259878 4.844112 10.117748 8.954369 9.550140 0.000000 5.619021 2.866750 5.396940 5.255725 5.431010 4.866831 6.829171 4.806695 3.412011 4.646606 5.736569 7.821766 3.863464 2.154473 5.470320 8.223533 3.404839 1.081664 2.150496 5.403401 5.903346 6.721318 8.709876 7.626776 2.488444 4.590340 6.361446 5.603584 9.109951 7.496649 8.606068 4.297965 0.000000 4.503514 7.970276 2.403657 3.854250 2.562707 5.058444 4.480664 4.042767 3.491570 2.112186 5.631649 4.353806 4.430790 4.285474 6.769413 5.306729 5.744448 5.629996 6.228175 1.080605 4.999424 6.153719 4.950445 3.379678 4.101567 6.547217 7.390926 7.475769 5.609314 5.105243 6.258099 6.545484 6.376551 0.000000 C12H14Cl3O4P 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2511,.5012,2.5776;4.7351,-1.3204,-1.1341;.4813,3.9204,-.1155;-1.9958,-.643,-.477;-1.5077,.5489,.5509;-1.0473,-1.8801,-.1869;-3.3599,-1.0662,.2317;-2.0235,-.2179,-1.887;.8355,.7742,-.1173;-.4687,1.4083,.1923;-.8182,-2.4098,1.1538;-4.5388,-.2084,.1696;1.6846,.3012,.8879;1.2187,.5864,-1.4491;.4091,-3.2919,1.0846;-5.3429,-.4769,-1.0886;2.8852,-.3338,.5895;2.4102,-.0501,-1.7746;3.2306,-.5047,-.7471;-.7316,2.7107,.19;-.6738,-1.5742,1.8423;-1.7108,-2.9653,1.4504;-5.1001,-.4531,1.0717;-4.2219,.8362,.2355;.549,.9211,-2.2312;1.2767,-2.7127,.7636;.6156,-3.7131,2.0723;.2561,-4.1118,.38;-6.245,.1421,-1.0857;-4.7563,-.2407,-1.9779;-5.6427,-1.5262,-1.1329;3.5327,-.6869,1.3799;2.6942,-.2007,-2.8074;-1.7171,3.0988,.4041; 0.3147210 0.1737252 0.1445715 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= 556 RedAO= T EigKep= 1.49D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 9.16D-07 NBFU= 554 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= 570 570 570 570 570 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2488.97242641505 -2488.97242641480 0.000000000258 -2488.97242641 2 2.482150533526e+03 -1.046758926702e+04 3.204771509532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903222 LenY= 1414570870 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 4.8019 258.20 0.0274 0.000 91 93 0.19010 92 93 0.67120 -2488.79595966 2 Singlet-A 4.9199 252.01 0.0014 0.000 90 93 0.34471 90 94 0.10531 91 93 0.20685 91 94 -0.24858 92 94 0.50990 3 Singlet-A 5.1310 241.64 0.0030 0.000 90 93 -0.22011 90 94 -0.15023 91 93 -0.14500 91 94 0.43912 92 94 0.45894 4 Singlet-A 5.4415 227.85 0.1087 0.000 90 93 -0.19968 90 94 0.20972 91 93 0.55580 91 94 0.21628 92 93 -0.16455 92 95 -0.11793 5 Singlet-A 5.7698 214.88 0.0047 0.000 91 95 0.34735 91 96 -0.27117 92 95 -0.36463 92 96 0.38321 6 Singlet-A 5.9042 209.99 0.0128 0.000 90 94 -0.25110 91 95 0.39031 91 96 0.26789 92 95 -0.16969 92 96 -0.38623 7 Singlet-A 5.9630 207.92 0.1601 0.000 90 93 -0.29756 90 95 -0.26213 91 94 -0.23862 91 95 -0.20934 91 96 0.33052 92 95 -0.28069 8 Singlet-A 5.9983 206.70 0.0559 0.000 90 93 -0.21007 91 94 -0.15192 91 96 -0.26776 92 96 -0.16183 92 97 0.36099 92 98 -0.20029 92 99 -0.26509 92 100 0.14548 9 Singlet-A 6.0714 204.21 0.1202 0.000 90 93 0.28475 90 96 0.24865 91 94 0.22540 91 95 -0.17774 91 96 0.21292 92 95 -0.16561 92 96 0.18469 92 97 0.28130 92 98 -0.13292 92 99 -0.11740 92 100 0.10512 10 Singlet-A 6.1304 202.24 0.0135 0.000 90 95 -0.41410 90 96 0.45974 91 95 0.10508 91 96 -0.15125 92 95 0.19056 PT23211.900S Wed Sep 4 22:49:10 2024 -101.57181 -101.56880 -101.56636 -77.20730 -19.18089 -19.16879 -19.16641 -19.09683 -10.26875 -10.26588 -10.26260 -10.25019 -10.24484 -10.24148 -10.22039 -10.21267 -10.20818 -10.20536 -10.17550 -10.17436 -9.48662 -9.48338 -9.48060 -7.25125 -7.24803 -7.24536 -7.24149 -7.24096 -7.23822 -7.23780 -7.23544 -7.23496 -6.68774 -4.85041 -4.84987 -4.84795 -1.12220 -1.06791 -1.05368 -0.98493 -0.92900 -0.89385 -0.88623 -0.84776 -0.79790 -0.78640 -0.77545 -0.76913 -0.74214 -0.67107 -0.64937 -0.64788 -0.63641 -0.62163 -0.57984 -0.55679 -0.54250 -0.52410 -0.51343 -0.50356 -0.49694 -0.49262 -0.47885 -0.47215 -0.45960 -0.45748 -0.44603 -0.43594 -0.42940 -0.41863 -0.41838 -0.40790 -0.40182 -0.39805 -0.39578 -0.38985 -0.38104 -0.37346 -0.36692 -0.36317 -0.35303 -0.34822 -0.33983 -0.33704 -0.33013 -0.32722 -0.32505 -0.31695 -0.30798 -0.27977 -0.27002 -0.25956 -0.05326 -0.04656 -0.02167 -0.01475 -0.00665 0.00058 0.00658 0.01168 0.01287 0.01905 0.02202 0.02577 0.03038 0.03927 0.04257 0.04964 0.05067 0.05346 0.05478 0.06230 0.06509 0.06850 0.07140 0.07357 0.07780 0.08053 0.08386 0.08771 0.09096 0.09179 0.09747 0.10323 0.10632 0.10818 0.11052 0.11445 0.11642 0.11933 0.12200 0.12289 0.12842 0.13027 0.13222 0.13569 0.13694 0.14223 0.14358 0.14572 0.14945 0.15619 0.16097 0.16277 0.16526 0.16922 0.17041 0.17674 0.18054 0.18270 0.18344 0.18519 0.18913 0.19535 0.19638 0.20027 0.20418 0.20661 0.21215 0.21774 0.21859 0.22044 0.22330 0.22548 0.23159 0.23186 0.23929 0.24199 0.24667 0.24737 0.25338 0.25835 0.25844 0.26416 0.26532 0.26852 0.27367 0.27399 0.28199 0.28664 0.29130 0.29154 0.29932 0.30477 0.30983 0.31019 0.31183 0.32099 0.32173 0.33169 0.33278 0.33423 0.34264 0.35169 0.35371 0.35864 0.36426 0.37374 0.38192 0.38764 0.39912 0.40269 0.41056 0.41394 0.41643 0.42420 0.43364 0.44014 0.44781 0.44917 0.45547 0.46609 0.47315 0.48178 0.48545 0.48723 0.49376 0.49946 0.50182 0.50884 0.51478 0.52086 0.52565 0.53376 0.53754 0.54174 0.54786 0.55431 0.56004 0.56504 0.57156 0.58257 0.58441 0.59548 0.60112 0.60896 0.61099 0.61894 0.62438 0.63553 0.63884 0.64219 0.64715 0.65492 0.65625 0.67371 0.67524 0.68091 0.68492 0.69225 0.70175 0.70464 0.71153 0.71182 0.72254 0.72506 0.72677 0.73693 0.74377 0.75171 0.75926 0.76507 0.77125 0.77814 0.79900 0.81058 0.81487 0.83009 0.83782 0.84981 0.85656 0.86286 0.86797 0.87282 0.87404 0.88019 0.89007 0.89194 0.89718 0.90517 0.91547 0.92273 0.92694 0.93652 0.94212 0.94780 0.95058 0.95839 0.96372 0.98632 0.98996 0.99797 0.99910 1.00410 1.01176 1.02749 1.03883 1.04900 1.05585 1.05711 1.07787 1.08372 1.09567 1.10736 1.12431 1.12801 1.14725 1.15300 1.17059 1.18642 1.18881 1.19618 1.20246 1.21872 1.22703 1.23502 1.23899 1.24176 1.25776 1.26116 1.27417 1.28656 1.30627 1.31457 1.32830 1.34031 1.35077 1.36814 1.38408 1.40184 1.41423 1.42649 1.45673 1.45760 1.46510 1.48427 1.50872 1.51826 1.52395 1.53126 1.53961 1.54120 1.55410 1.55911 1.56499 1.56856 1.57350 1.58522 1.59044 1.60385 1.61224 1.61862 1.63188 1.63849 1.64402 1.65333 1.66667 1.66948 1.68790 1.69764 1.71255 1.72349 1.73359 1.74037 1.74741 1.75272 1.76664 1.78813 1.80131 1.82034 1.82225 1.82867 1.84727 1.86238 1.86928 1.87664 1.89213 1.90225 1.91034 1.92706 1.93547 1.94152 1.95231 1.95501 1.97694 1.99174 2.00837 2.01599 2.03392 2.04433 2.05255 2.07078 2.07574 2.08988 2.11357 2.12179 2.15626 2.16542 2.18727 2.19160 2.23884 2.26718 2.27033 2.28507 2.28986 2.29242 2.30864 2.31363 2.31902 2.33195 2.35282 2.37505 2.38870 2.41095 2.43012 2.45874 2.46862 2.47672 2.47779 2.48286 2.48907 2.51307 2.52304 2.53206 2.56303 2.57175 2.57240 2.57634 2.58630 2.61176 2.61540 2.61949 2.62839 2.64334 2.65904 2.66748 2.68384 2.68732 2.70132 2.71224 2.72919 2.74270 2.75052 2.75276 2.78036 2.79098 2.80516 2.81761 2.82542 2.83198 2.83889 2.84549 2.85021 2.85928 2.87302 2.87933 2.89284 2.89632 2.91858 2.92324 2.94713 2.95056 2.98326 2.99843 3.02842 3.05600 3.07083 3.08765 3.09278 3.10409 3.12162 3.12556 3.14527 3.16591 3.17244 3.21765 3.22815 3.27231 3.28031 3.29344 3.34702 3.40279 3.45518 3.47594 3.48861 3.55201 3.57898 3.62586 3.69520 3.79402 3.79950 3.80456 3.80553 3.81190 3.81634 3.82855 3.85768 3.97229 4.00364 4.06312 4.12263 4.14093 4.20829 4.22818 4.25593 4.81601 5.06019 5.06184 5.09053 5.10165 5.11809 5.14717 5.20595 5.24473 5.28718 5.47833 5.50622 5.62482 7.35216 9.77216 9.79691 9.84464 13.98103 14.04872 14.16537 23.50730 23.65158 23.83310 23.85234 23.87972 23.93482 23.96556 23.97664 24.00625 24.05525 24.13469 24.22230 25.86197 25.88661 26.01329 26.03714 26.11677 26.28084 26.49910 26.65021 26.83582 49.90573 49.91371 49.95352 49.97014 163.46019 215.76362 215.79000 215.85180 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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.173964 0.463865 0.172382 0.318099 -0.112022 -0.055592 -0.140905 -0.122392 1.333306 -0.772146 -0.128375 -0.225198 0.119586 -0.962214 -0.654705 -0.393949 -0.234781 -0.874124 0.496553 -0.756736 0.176131 0.185161 0.167387 0.169632 0.176831 0.181081 0.153004 0.158410 0.142345 0.176650 0.152671 0.164063 0.156975 0.195041 -0.00000 -2.0207 -0.9774 2.1920 3.1374 -133.7777 -146.0235 -148.7728 -3.4374 -5.3185 -5.3154 9.0803 -3.1655 -5.9148 -3.4374 -5.3185 -5.3154 -127.2796 -29.0794 7.4581 -18.7059 9.8011 15.4307 12.9227 -6.0639 13.2628 -3.6156 -5739.7609 -2827.3082 -1369.0658 -12.9679 31.3797 3.3195 -12.7684 -62.8670 -6.7011 -1480.0213 -1262.6773 -701.5570 -1.5963 -8.5434 0.6381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum Chlorfenvinphos CONF548 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2488.9724264 RMSD=1.034e-09 PG=C01 [X(C12H14Cl3O4P1)] 0 -0.459365549 0.2777883933 2.8495762069 0 -4.4628689126 2.3697260289 -0.1217543899 0 -1.2859993543 -3.5894040085 0.8752815152 0 1.8471934599 0.052778786 -1.1268155286 0 1.4648386916 -0.7993689906 0.2307907248 0 1.3128983746 1.5249679063 -0.8786475042 0 3.4200935768 0.2042428079 -0.9141956552 0 1.3489214347 -0.5724028388 -2.3638945479 0 -0.9632406572 -0.4985535176 0.2701338272 0 0.2115329324 -1.3990462868 0.3579247813 0 1.6244823142 2.29241664 0.3233088119 0 4.3173729137 -0.9325986572 -1.092874726 0 -1.3425774925 0.3273203421 1.332828834 0 -1.6916534131 -0.419810669 -0.9210657156 0 0.6467912367 3.4453213558 0.3860670555 0 4.7303972514 -1.0782481336 -2.5454794158 0 -2.4176000719 1.2032501107 1.2281198847 0 -2.7662898679 0.4510216843 -1.0539120688 0 -3.1159493063 1.2551102915 0.0261632214 0 0.1848469252 -2.7096446664 0.5749744918 0 1.5300819214 1.6380833471 1.1928350305 0 2.6598162219 2.6316503511 0.2438050306 0 5.1678377313 -0.7109142111 -0.4478327921 0 3.8270673782 -1.8347387469 -0.7162391682 0 -1.3812551019 -1.0329469 -1.7576168398 0 -0.3777547132 3.0732132565 0.4413282031 0 0.8477516593 4.0500728198 1.2745463709 0 0.7409107209 4.0799907693 -0.4973207557 0 5.4402466969 -1.9049393148 -2.6431979573 0 3.8620120934 -1.2833058268 -3.1737693668 0 5.2123642877 -0.1639505766 -2.8983463891 0 -2.7010210871 1.8293000042 2.0625464751 0 -3.3179563177 0.5133686784 -1.9822302808 0 1.0853058401 -3.3064042456 0.6025357637 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H14Cl3O4P)] 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4594,.2778,2.8496;-4.4629,2.3697,-.1218;-1.286,-3.5894,.8753;1.8472,.0528,-1.1268;1.4648,-.7994,.2308;1.3129,1.525,-.8786;3.4201,.2042,-.9142;1.3489,-.5724,-2.3639;-.9632,-.4986,.2701;.2115,-1.399,.3579;1.6245,2.2924,.3233;4.3174,-.9326,-1.0929;-1.3426,.3273,1.3328;-1.6917,-.4198,-.9211;.6468,3.4453,.3861;4.7304,-1.0782,-2.5455;-2.4176,1.2032,1.2281;-2.7663,.451,-1.0539;-3.1159,1.2551,.0262;.1848,-2.7096,.575;1.5301,1.6381,1.1928;2.6598,2.6317,.2438;5.1678,-.7109,-.4478;3.8271,-1.8347,-.7162;-1.3813,-1.0329,-1.7576;-.3778,3.0732,.4413;.8478,4.0501,1.2745;.7409,4.08,-.4973;5.4402,-1.9049,-2.6432;3.862,-1.2833,-3.1738;5.2124,-.164,-2.8983;-2.701,1.8293,2.0625;-3.318,.5134,-1.9822;1.0853,-3.3064,.6025; 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 Chlorfenvinphos CONF548 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 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 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1058 A 938 A 938 1379 1058 92 92 2291.7397892986 34 34 34 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 -0.0449917483 0.000000 5.406759 0.000000 4.419993 6.826259 0.000000 4.602449 6.796711 5.204881 0.000000 3.423575 6.730911 3.970740 1.647861 0.000000 4.312311 5.886085 5.998945 1.585686 2.580016 0.000000 5.405700 8.213305 6.304070 1.594416 2.478155 2.487137 0.000000 5.583279 6.889138 5.151443 1.472919 2.607171 2.570257 2.644723 0.000000 2.740460 4.541806 3.166028 3.186530 2.446959 3.255019 4.594581 3.505660 0.000000 3.077370 6.023601 2.703318 2.643414 1.395189 3.360354 3.805744 3.063542 1.482797 0.000000 3.844890 6.104089 6.585696 2.677394 3.097287 1.459713 3.019289 3.937536 3.806396 3.952787 0.000000 6.310720 9.430857 6.506154 2.659682 3.147506 3.887466 1.459262 3.249144 5.470929 4.379534 4.433730 0.000000 1.755859 4.002930 3.943765 4.037309 3.219550 3.657395 5.267571 4.660411 1.398315 2.519135 3.699213 6.285417 0.000000 4.027768 4.012487 3.665752 3.576187 3.381461 3.579287 5.149704 3.368996 1.398478 2.493359 4.461099 6.033313 2.400021 0.000000 4.162418 5.246276 7.311797 3.903732 4.325588 2.393942 4.459426 4.919084 4.261431 4.863963 1.512947 5.901408 3.817837 4.702783 0.000000 7.607831 10.113314 7.362373 3.406566 4.295267 4.608076 2.454132 3.423920 6.378184 5.380781 5.407221 1.517189 7.341520 6.656951 6.762580 0.000000 2.705602 2.714029 4.937059 5.005774 4.480902 4.296346 6.298111 5.499290 2.434961 3.800201 4.282919 7.436984 1.390644 2.789323 3.889271 8.398759 0.000000 4.537525 2.725569 4.715728 4.631214 4.595257 4.221831 6.192880 4.438290 2.430180 3.779347 4.956446 7.217631 2.781868 1.389547 4.763244 7.795111 2.427983 0.000000 3.998032 1.754548 5.247765 5.235241 5.024577 4.528377 6.686438 5.383981 2.787295 4.269280 4.861686 7.828959 2.390192 2.393997 4.368612 8.580388 1.391072 1.391180 0.000000 3.809669 6.920022 1.739986 3.645609 2.325079 4.617084 4.601651 3.815734 2.509972 1.328718 5.211190 4.797644 3.482890 3.317036 6.175167 5.749845 4.744478 4.620854 5.188037 0.000000 2.924567 6.178908 5.946241 2.827460 2.621252 2.085906 3.172951 4.191586 3.410755 3.414645 1.092309 4.427399 3.160676 4.368419 2.167299 5.620985 3.971715 4.991573 4.805559 4.592837 0.000000 4.696808 7.136868 7.393899 3.031425 3.633185 2.073363 2.794869 4.334109 4.788049 4.717375 1.092390 4.151876 4.745004 5.440921 2.175906 5.082397 5.365572 5.990145 5.941523 5.896149 1.778801 0.000000 6.596655 10.116678 7.189461 3.474323 3.765708 4.477201 2.027219 4.274880 6.176625 5.068306 4.708505 1.090190 6.828923 6.881955 6.197543 2.174031 8.000732 8.041630 8.527078 5.465460 4.630642 4.235714 0.000000 5.962493 9.314182 5.635179 2.766080 2.747541 4.199411 2.088602 3.232564 5.070047 3.796807 4.792228 1.093668 5.966440 5.700899 6.261651 2.175868 7.211503 6.986493 7.635693 3.962129 4.580524 4.715166 1.769940 0.000000 4.877923 4.873456 3.671063 3.464043 3.479738 3.817588 5.029408 2.834350 2.138243 2.673297 4.941938 5.738145 3.376785 1.082636 5.363137 6.162392 3.871590 2.148414 3.380272 3.271846 4.931070 5.810785 6.686543 5.371588 0.000000 3.690626 4.183314 6.738226 4.066017 4.293759 2.645318 4.948948 4.913370 3.623482 4.511687 2.152330 6.359601 3.043942 3.972866 1.091427 7.228338 2.876938 3.849251 3.312940 5.811697 2.502839 3.075846 6.772283 6.565705 4.764758 0.000000 4.291783 5.742466 7.941909 4.769044 4.998731 3.350934 5.118393 5.903957 4.997853 5.562182 2.144183 6.516899 4.319702 5.590094 1.093391 7.481124 4.332329 5.606798 5.008114 6.828076 2.507976 2.521493 6.655579 6.889888 6.324522 1.774929 0.000000 5.205682 5.490481 8.050591 4.223572 4.986218 2.645888 4.730035 5.049608 4.945320 5.570595 2.156282 6.186422 4.666145 5.132752 1.091805 6.835085 4.607491 5.077368 4.809299 6.896243 3.072837 2.515781 6.523259 6.675052 5.677505 1.773718 1.775337 0.000000 8.351065 11.077100 7.775571 4.363726 5.028515 5.649151 3.393982 4.311914 7.174265 6.049968 6.401407 2.147043 8.173033 7.485676 7.796086 1.094008 9.294821 8.684678 9.503678 6.214774 6.523615 6.053613 2.513868 2.514050 6.933795 8.255025 8.479499 7.906196 0.000000 7.575752 9.589738 6.943697 3.167749 4.191857 4.433054 2.741125 2.734393 5.979914 5.080576 5.479223 2.158813 7.070452 6.055039 6.735725 1.091279 8.061831 7.171895 8.085485 5.441421 5.748012 5.334039 3.076287 2.518880 5.436913 7.072751 7.570879 6.757929 1.777290 0.000000 8.087167 10.379746 8.258494 3.809156 4.923333 4.705047 2.699010 3.921564 6.949052 6.094020 5.411626 2.156747 7.817381 7.186137 6.682714 1.092130 8.781419 8.212128 8.940207 6.619701 5.791744 4.919756 2.511209 3.077689 6.747758 7.272007 7.363482 6.615879 1.774281 1.775462 0.000000 2.837538 2.857856 5.724879 5.832179 5.255437 4.985458 6.997846 6.462476 3.413433 4.670217 4.685019 8.175734 2.152626 3.870305 4.077984 9.214864 1.080987 3.408258 2.156088 5.580602 4.323794 5.717531 8.641391 7.985159 4.952564 3.094065 4.259878 4.844112 10.117748 8.954369 9.550140 0.000000 5.619021 2.866750 5.396940 5.255725 5.431010 4.866831 6.829171 4.806695 3.412011 4.646606 5.736569 7.821766 3.863464 2.154473 5.470320 8.223533 3.404839 1.081664 2.150496 5.403401 5.903346 6.721318 8.709876 7.626776 2.488444 4.590340 6.361446 5.603584 9.109951 7.496649 8.606068 4.297965 0.000000 4.503514 7.970276 2.403657 3.854250 2.562707 5.058444 4.480664 4.042767 3.491570 2.112186 5.631649 4.353806 4.430790 4.285474 6.769413 5.306729 5.744448 5.629996 6.228175 1.080605 4.999424 6.153719 4.950445 3.379678 4.101567 6.547217 7.390926 7.475769 5.609314 5.105243 6.258099 6.545484 6.376551 0.000000 C12H14Cl3O4P 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2511,.5012,2.5776;4.7351,-1.3204,-1.1341;.4813,3.9204,-.1155;-1.9958,-.643,-.477;-1.5077,.5489,.5509;-1.0473,-1.8801,-.1869;-3.3599,-1.0662,.2317;-2.0235,-.2179,-1.887;.8355,.7742,-.1173;-.4687,1.4083,.1923;-.8182,-2.4098,1.1538;-4.5388,-.2084,.1696;1.6846,.3012,.8879;1.2187,.5864,-1.4491;.4091,-3.2919,1.0846;-5.3429,-.4769,-1.0886;2.8852,-.3338,.5895;2.4102,-.0501,-1.7746;3.2306,-.5047,-.7471;-.7316,2.7107,.19;-.6738,-1.5742,1.8423;-1.7108,-2.9653,1.4504;-5.1001,-.4531,1.0717;-4.2219,.8362,.2355;.549,.9211,-2.2312;1.2767,-2.7127,.7636;.6156,-3.7131,2.0723;.2561,-4.1118,.38;-6.245,.1421,-1.0857;-4.7563,-.2407,-1.9779;-5.6427,-1.5262,-1.1329;3.5327,-.6869,1.3799;2.6942,-.2007,-2.8074;-1.7171,3.0988,.4041; 0.3147210 0.1737252 0.1445715 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= 938 RedAO= T EigKep= 1.13D-06 NBF= 938 NBsUse= 935 1.00D-06 EigRej= 8.62D-07 NBFU= 935 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= 1040 1040 1040 1040 1040 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2488.97623955477 -2489.08126070558 -0.105021150810 -2489.07997780076 0.001282904824 -2489.08333575187 -0.003357951114 -2489.08343629236 -0.000100540485 -2489.08345697851 -0.000020686155 -2489.08346021506 -0.000003236547 -2489.08346038247 -0.000000167413 -2489.08346042836 -0.000000045887 -2489.08346043111 -0.000000002751 -2489.08346043101 0.000000000101 -2489.08346043118 -0.000000000169 -2489.08346043123 -0.000000000049 -2489.08346043 13 2.481787874507e+03 -1.046810059200e+04 3.205534459511e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413320842 LenY= 1412200420 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. PT24062.400S Wed Sep 4 23:39:34 2024 -101.56958 -101.56650 -101.56370 -77.18820 -19.17917 -19.16736 -19.16517 -19.09259 -10.26581 -10.26300 -10.25982 -10.24742 -10.24294 -10.23786 -10.21793 -10.21002 -10.20567 -10.20291 -10.17424 -10.17219 -9.48455 -9.48124 -9.47793 -7.24843 -7.24515 -7.24196 -7.23980 -7.23928 -7.23648 -7.23604 -7.23319 -7.23273 -6.66437 -4.82779 -4.82710 -4.82444 -1.11396 -1.06227 -1.04832 -0.97516 -0.92532 -0.89001 -0.88219 -0.84473 -0.79415 -0.78371 -0.77335 -0.76641 -0.73886 -0.66698 -0.64662 -0.64570 -0.63364 -0.61736 -0.57709 -0.55303 -0.53871 -0.52122 -0.51053 -0.50196 -0.49461 -0.49068 -0.47641 -0.46943 -0.45712 -0.45506 -0.44469 -0.43348 -0.42834 -0.41695 -0.41639 -0.40639 -0.40022 -0.39672 -0.39346 -0.38857 -0.38027 -0.37206 -0.36568 -0.36137 -0.35255 -0.34716 -0.33888 -0.33601 -0.32912 -0.32634 -0.32379 -0.31523 -0.30668 -0.27859 -0.26866 -0.25795 -0.05305 -0.04684 -0.02188 -0.01555 -0.00734 -0.00022 0.00613 0.01035 0.01167 0.01780 0.02100 0.02461 0.02895 0.03820 0.04112 0.04726 0.04918 0.05182 0.05246 0.06105 0.06326 0.06712 0.06956 0.07185 0.07523 0.07882 0.08192 0.08667 0.08919 0.09016 0.09575 0.09999 0.10358 0.10519 0.10859 0.11021 0.11337 0.11686 0.12091 0.12336 0.12562 0.12708 0.12949 0.13223 0.13408 0.13904 0.13967 0.14229 0.14575 0.15256 0.15696 0.15794 0.15968 0.16487 0.16538 0.17075 0.17323 0.17681 0.17855 0.18005 0.18300 0.18836 0.18992 0.19569 0.19824 0.20109 0.20376 0.20974 0.21083 0.21398 0.21711 0.21755 0.22188 0.22563 0.22869 0.23031 0.23562 0.23598 0.24097 0.24316 0.24824 0.25156 0.25377 0.25514 0.25864 0.26190 0.26574 0.26866 0.26955 0.27284 0.28230 0.28362 0.28727 0.28927 0.29220 0.29362 0.29939 0.30533 0.30931 0.31204 0.31773 0.32060 0.32297 0.32718 0.32876 0.33347 0.33653 0.34145 0.34417 0.34629 0.34850 0.35077 0.35349 0.35727 0.36003 0.36206 0.36838 0.37378 0.37795 0.38009 0.38418 0.39122 0.39245 0.39357 0.39953 0.40153 0.40733 0.40937 0.41309 0.42049 0.42338 0.42809 0.43675 0.43959 0.44561 0.44765 0.45074 0.45351 0.45542 0.46130 0.46592 0.47039 0.47285 0.48098 0.48749 0.48764 0.49144 0.49989 0.50090 0.50826 0.50967 0.51202 0.51887 0.52479 0.52882 0.53361 0.53733 0.53864 0.54662 0.54863 0.55824 0.56038 0.56282 0.56615 0.56929 0.57607 0.57758 0.57988 0.58446 0.58872 0.59439 0.59466 0.60121 0.60421 0.60835 0.60973 0.61470 0.61790 0.62174 0.62938 0.63112 0.63411 0.63773 0.64817 0.65443 0.65507 0.65890 0.66089 0.66940 0.68102 0.68723 0.69123 0.69530 0.69651 0.69754 0.70233 0.70854 0.71078 0.71734 0.72969 0.73443 0.74130 0.74749 0.75220 0.75437 0.75879 0.76902 0.77393 0.77659 0.77780 0.78498 0.80524 0.80654 0.81519 0.81596 0.81848 0.82650 0.82808 0.83245 0.84106 0.85540 0.85801 0.86181 0.87245 0.87536 0.88433 0.88598 0.89254 0.89892 0.90643 0.91170 0.91452 0.92239 0.92836 0.93618 0.94130 0.94679 0.95235 0.95885 0.96310 0.97553 0.98337 0.98936 0.99109 0.99813 1.00766 1.01839 1.02385 1.03183 1.03815 1.04515 1.05680 1.06488 1.06607 1.07611 1.08243 1.08273 1.08696 1.09019 1.09865 1.10282 1.10407 1.10732 1.10991 1.11808 1.12272 1.12577 1.13096 1.13422 1.13628 1.13672 1.14272 1.14798 1.15059 1.15668 1.16135 1.17003 1.17220 1.17825 1.18064 1.18541 1.18913 1.19417 1.19483 1.20373 1.20597 1.20792 1.21304 1.21524 1.22352 1.23097 1.23454 1.23660 1.23786 1.24297 1.24812 1.25043 1.25802 1.26290 1.27312 1.27839 1.28270 1.28896 1.29402 1.29651 1.30125 1.30332 1.30763 1.31146 1.31318 1.31786 1.32466 1.32881 1.33169 1.33610 1.34395 1.34501 1.35209 1.35919 1.36167 1.36635 1.37038 1.37810 1.37961 1.38580 1.38966 1.39082 1.40100 1.40938 1.41780 1.42336 1.42551 1.43071 1.43678 1.44088 1.44624 1.45237 1.46455 1.47454 1.47913 1.48948 1.50248 1.50476 1.50968 1.51496 1.52173 1.52725 1.53174 1.53693 1.55776 1.56455 1.57008 1.59013 1.59744 1.60278 1.60713 1.61802 1.63006 1.63379 1.64296 1.65269 1.65997 1.66859 1.67918 1.68600 1.69020 1.69553 1.70910 1.72153 1.73303 1.74874 1.75410 1.76236 1.78319 1.79116 1.80856 1.81455 1.83624 1.83854 1.85064 1.85851 1.87646 1.88073 1.89001 1.89376 1.90361 1.90735 1.91634 1.92151 1.93302 1.93826 1.96440 1.97361 1.97853 1.99000 2.00679 2.00805 2.01623 2.02541 2.03435 2.04541 2.05170 2.06098 2.07994 2.08387 2.09181 2.09267 2.10076 2.10182 2.10760 2.11548 2.12158 2.12883 2.13609 2.14448 2.14972 2.15661 2.16497 2.17010 2.17719 2.18291 2.18862 2.19236 2.21292 2.22055 2.22494 2.23156 2.23473 2.23861 2.25450 2.25567 2.26192 2.28076 2.28640 2.29715 2.30644 2.31242 2.31665 2.32708 2.33824 2.34408 2.35401 2.36886 2.37550 2.38215 2.39553 2.40698 2.42382 2.43912 2.44704 2.46483 2.47809 2.48287 2.49845 2.52028 2.53117 2.53871 2.55660 2.57663 2.58269 2.62093 2.63056 2.65485 2.66131 2.66698 2.67384 2.68827 2.70530 2.70980 2.73397 2.75595 2.77088 2.78277 2.79671 2.79976 2.80816 2.82237 2.82489 2.85006 2.86277 2.87670 2.87827 2.89373 2.89903 2.90576 2.90873 2.91470 2.92028 2.93345 2.93758 2.94435 2.94820 2.96155 2.96782 2.97900 3.00016 3.00995 3.02036 3.03968 3.05207 3.05773 3.06815 3.07261 3.08467 3.09745 3.10176 3.10707 3.12271 3.13302 3.14392 3.14932 3.17547 3.18334 3.19399 3.20037 3.20697 3.21630 3.22078 3.22809 3.23427 3.24125 3.24740 3.25584 3.26510 3.27187 3.28069 3.28962 3.29613 3.29708 3.30912 3.31663 3.33079 3.35049 3.35644 3.36242 3.36992 3.37442 3.39292 3.39667 3.41550 3.42425 3.43758 3.44992 3.45523 3.45787 3.48235 3.50204 3.51104 3.54288 3.55688 3.56773 3.58898 3.59479 3.59960 3.60469 3.61533 3.62194 3.63239 3.63999 3.64207 3.65545 3.65800 3.66580 3.67197 3.68374 3.68901 3.69980 3.70765 3.71427 3.73211 3.74806 3.75550 3.76107 3.77894 3.79001 3.80684 3.82532 3.83405 3.83989 3.85217 3.85794 3.87319 3.88567 3.89958 3.92205 3.93650 3.95616 3.95966 3.98213 4.02151 4.02857 4.08171 4.09810 4.11005 4.13753 4.14184 4.15712 4.17388 4.20334 4.21922 4.24667 4.24874 4.25251 4.25895 4.26917 4.28471 4.29929 4.30882 4.31264 4.31804 4.32366 4.33445 4.33851 4.34656 4.35179 4.36294 4.37349 4.38080 4.39324 4.40209 4.41447 4.42200 4.42921 4.45434 4.46383 4.46556 4.49037 4.49827 4.50385 4.52461 4.53556 4.54738 4.56255 4.58215 4.58608 4.59119 4.60219 4.61672 4.62606 4.65078 4.67721 4.67938 4.68802 4.69566 4.72528 4.75384 4.77993 4.78369 4.83634 4.89206 4.91843 5.00258 5.03583 5.06995 5.08547 5.09438 5.12309 5.13946 5.15034 5.15173 5.16414 5.17806 5.18565 5.18956 5.19746 5.20547 5.20870 5.21980 5.23219 5.24145 5.26355 5.26626 5.27373 5.27631 5.30036 5.31583 5.31919 5.33606 5.34905 5.35217 5.39491 5.41442 5.41895 5.43184 5.43892 5.45602 5.47349 5.48759 5.50119 5.51602 5.54365 5.55786 5.57962 5.61069 5.62455 5.65345 5.67705 5.70285 5.74102 5.75590 5.76261 5.76658 5.78227 5.78414 5.79721 5.81276 5.82570 5.83080 5.84265 5.85018 5.85801 5.92854 5.93884 5.94401 5.97187 5.98787 6.00268 6.06445 6.15937 6.17851 6.31032 6.33298 6.39968 6.46193 6.52839 6.56522 6.68495 7.09361 7.11746 7.12668 7.14826 7.17446 7.19686 7.20361 7.21005 7.21856 7.21953 7.24697 7.26419 7.27392 7.29772 7.30252 7.35774 7.38063 7.38746 7.40425 7.42208 7.42664 7.43116 7.44516 7.46473 7.47583 7.51301 7.56416 7.59971 7.61581 7.61699 7.66579 7.70506 7.74919 7.81625 7.83863 7.85002 7.88458 7.88837 7.89717 7.91824 7.93052 7.95123 7.95594 7.97971 8.00891 8.15777 8.21264 8.22147 8.23307 8.25095 8.26653 8.27614 8.31044 8.37237 8.39429 8.41287 8.41540 8.45523 8.55573 8.64597 9.34455 10.03660 10.03778 10.11793 14.20526 14.27380 14.28289 14.39847 14.40381 14.41239 14.42974 14.43608 14.44743 14.46143 14.48987 14.50427 14.52629 14.53629 14.56398 14.60732 14.67300 14.79432 14.86984 14.91323 14.92714 15.03751 15.21539 23.97357 24.21779 24.22501 24.24302 24.47214 24.50075 24.90881 24.96386 25.33473 25.38390 25.73010 25.77161 26.05580 26.07106 26.31666 26.62423 27.04534 27.25784 27.91260 28.15875 28.53000 50.16877 50.19119 50.20401 50.24569 164.67165 216.04468 216.04621 216.14305 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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.990681 -0.373333 -0.324981 0.819863 -0.647402 -0.372636 -0.470247 -0.377704 0.974308 1.242954 0.033719 -0.022740 1.127554 -0.328148 -0.702146 -0.399906 -1.249125 -0.948107 1.254057 -0.632035 0.222434 0.169976 0.150554 0.181900 0.157872 0.238738 0.154749 0.153618 0.151709 0.178452 0.150696 0.155951 0.156634 0.163452 -0.00000 -1.9903 -1.0645 2.2155 3.1627 -133.5716 -145.1962 -148.0029 -3.0129 -5.4381 -5.0906 8.6853 -2.9393 -5.7460 -3.0129 -5.4381 -5.0906 -124.7349 -29.7192 7.0274 -19.2404 9.1522 15.8565 11.9279 -5.7080 12.8031 -3.4055 -5740.0041 -2820.3452 -1366.5572 -4.4707 29.5369 5.0694 -11.2167 -60.5198 -5.2604 -1475.3436 -1258.0546 -699.7147 -2.5683 -8.1762 0.9535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-04T00:00:00.000 0 Single Point Chlorfenvinphos CONF548 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2489.0834604 RMSD=2.916e-09 Dipole=1.0830329,0.324691,0.5195666 Quadrupole=7.0039489,0.2559892,-7.2599381,-2.5956294,1.5371675,2.8346441 PG=C01 [X(C12H14Cl3O4P1)] 0 -0.459365549 0.2777883933 2.8495762069 0 -4.4628689126 2.3697260289 -0.1217543899 0 -1.2859993543 -3.5894040085 0.8752815152 0 1.8471934599 0.052778786 -1.1268155286 0 1.4648386916 -0.7993689906 0.2307907248 0 1.3128983746 1.5249679063 -0.8786475042 0 3.4200935768 0.2042428079 -0.9141956552 0 1.3489214347 -0.5724028388 -2.3638945479 0 -0.9632406572 -0.4985535176 0.2701338272 0 0.2115329324 -1.3990462868 0.3579247813 0 1.6244823142 2.29241664 0.3233088119 0 4.3173729137 -0.9325986572 -1.092874726 0 -1.3425774925 0.3273203421 1.332828834 0 -1.6916534131 -0.419810669 -0.9210657156 0 0.6467912367 3.4453213558 0.3860670555 0 4.7303972514 -1.0782481336 -2.5454794158 0 -2.4176000719 1.2032501107 1.2281198847 0 -2.7662898679 0.4510216843 -1.0539120688 0 -3.1159493063 1.2551102915 0.0261632214 0 0.1848469252 -2.7096446664 0.5749744918 0 1.5300819214 1.6380833471 1.1928350305 0 2.6598162219 2.6316503511 0.2438050306 0 5.1678377313 -0.7109142111 -0.4478327921 0 3.8270673782 -1.8347387469 -0.7162391682 0 -1.3812551019 -1.0329469 -1.7576168398 0 -0.3777547132 3.0732132565 0.4413282031 0 0.8477516593 4.0500728198 1.2745463709 0 0.7409107209 4.0799907693 -0.4973207557 0 5.4402466969 -1.9049393148 -2.6431979573 0 3.8620120934 -1.2833058268 -3.1737693668 0 5.2123642877 -0.1639505766 -2.8983463891 0 -2.7010210871 1.8293000042 2.0625464751 0 -3.3179563177 0.5133686784 -1.9822302808 0 1.0853058401 -3.3064042456 0.6025357637